LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.078 4.078 4.078 Created orthogonal box = (0 0 0) to (4.99451 2.88358 136.557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65935 5.76716 7.0633 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -438.15413 -438.15413 4035.266 73.882159 73.882159 11958.034 -438.15413 0 100 -438.96347 -438.96347 -40.755391 -72.128353 -72.309938 22.172118 -438.96347 0 200 -438.97095 -438.97095 -17.856303 -40.702716 -33.48578 20.619587 -438.97095 0 300 -438.97947 -438.97947 -10.814278 -188.06972 -79.991143 235.61803 -438.97947 0 400 -438.98041 -438.98041 -14.725095 -21.546165 -14.486479 -8.14264 -438.98041 0 500 -438.98057 -438.98057 -9.3540411 -16.261751 -9.0102442 -2.7901282 -438.98057 0 600 -438.98064 -438.98064 -3.2272418 11.577188 -6.3266573 -14.932256 -438.98064 0 700 -438.98068 -438.98068 -8.4671579 -9.1975814 -1.7461222 -14.45777 -438.98068 0 800 -438.98074 -438.98074 -0.23159393 8.6568683 -7.4171337 -1.9345163 -438.98074 0 900 -438.98075 -438.98075 -3.7070859 -5.0288341 -5.4709185 -0.62150509 -438.98075 0 1000 -438.98077 -438.98077 0.44477787 2.6241815 0.73944315 -2.029291 -438.98077 0 1100 -438.98079 -438.98079 -3.796921 3.4560861 -8.801566 -6.0452829 -438.98079 0 1200 -438.98093 -438.98093 2.4488416 7.240432 16.594295 -16.488202 -438.98093 0 1300 -439.25816 -439.25816 706.49072 825.498 569.35116 724.62301 -439.25816 0 1400 -439.37613 -439.37613 -1267.6722 -2033.3273 -1337.8642 -431.82515 -439.37613 0 1500 -439.40776 -439.40776 189.19791 263.99636 268.58415 35.013219 -439.40776 0 1600 -439.4203 -439.4203 -66.518224 -126.67317 -115.03666 42.155164 -439.4203 0 1700 -439.44745 -439.44745 48.982108 43.121879 57.991109 45.833335 -439.44745 0 1800 -439.45481 -439.45481 290.82417 96.506634 81.096873 694.869 -439.45481 0 1900 -439.4614 -439.4614 -57.542413 -63.574754 -102.00109 -7.0513935 -439.4614 0 2000 -439.4677 -439.4677 -114.86285 -113.61544 -72.01989 -158.95322 -439.4677 0 2100 -439.47268 -439.47268 -100.81569 -121.29914 -111.18422 -69.963718 -439.47268 0 2200 -439.47485 -439.47485 113.37358 108.57957 236.95367 -5.4125051 -439.47485 0 2300 -439.47607 -439.47607 -24.335563 -25.971068 -22.262137 -24.773483 -439.47607 0 2400 -439.47793 -439.47793 -81.729498 -123.00419 -14.639788 -107.54451 -439.47793 0 2500 -439.47823 -439.47823 -68.145936 -72.629797 -59.961709 -71.846301 -439.47823 0 2600 -439.47944 -439.47944 5.169976 8.549177 7.499285 -0.53853402 -439.47944 0 2700 -439.47997 -439.47997 -32.576564 0.91547754 -14.605122 -84.040047 -439.47997 0 2800 -439.48041 -439.48041 2.2199884 4.012501 4.1060931 -1.4586288 -439.48041 0 2900 -439.48055 -439.48055 -14.597385 19.04463 -31.602353 -31.234432 -439.48055 0 3000 -439.4807 -439.4807 -14.534267 -26.223665 -23.624517 6.2453824 -439.4807 0 3100 -439.48089 -439.48089 10.115429 15.785683 1.5527548 13.00785 -439.48089 0 3200 -439.4811 -439.4811 13.32459 7.6429412 24.136525 8.1943026 -439.4811 0 3300 -439.48141 -439.48141 4.3809659 -12.877258 -1.3440736 27.364229 -439.48141 0 3400 -439.48301 -439.48301 -1.4861023 -0.13395767 -1.7706595 -2.5536898 -439.48301 0 3500 -439.48303 -439.48303 -18.366582 -65.129642 -20.568756 30.598651 -439.48303 0 3600 -439.48305 -439.48305 -2.2301216 -2.6253541 -1.1695088 -2.8955018 -439.48305 0 3700 -439.48305 -439.48305 2.7860042 2.2956146 2.6107005 3.4516976 -439.48305 0 3800 -439.48306 -439.48306 0.84042369 3.0816953 -1.4692083 0.90878409 -439.48306 0 3900 -439.48306 -439.48306 -6.8333993 -6.3760037 -4.8533885 -9.2708057 -439.48306 0 4000 -439.48306 -439.48306 0.88949741 -1.0873756 -1.0703258 4.8261936 -439.48306 0 4100 -439.48306 -439.48306 0.93518826 0.98265914 1.6346009 0.18830477 -439.48306 0 4200 -439.48306 -439.48306 0.1582931 0.0094293359 0.43921731 0.026232655 -439.48306 0 4300 -439.48306 -439.48306 0.08694496 0.20907362 0.093199897 -0.041438634 -439.48306 0 4400 -439.48306 -439.48306 0.027492329 0.013160669 0.038789875 0.030526444 -439.48306 0 4500 -439.48306 -439.48306 0.051365114 0.23384901 -0.18834502 0.10859135 -439.48306 0 4600 -439.48306 -439.48306 -0.052931358 -0.062219755 -0.047833341 -0.048740979 -439.48306 0 4700 -439.48306 -439.48306 -0.2433829 -0.32668167 -0.22200596 -0.18146108 -439.48306 0 4800 -439.48306 -439.48306 -0.063988982 -0.05524285 -0.094999355 -0.041724741 -439.48306 0 4805 -439.48306 -439.48306 0.04687966 0.053652578 0.022486038 0.064500364 -439.48306 0 Loop time of 5.54988 on 1 procs for 4805 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.154127035 -439.48306081 -439.48306081 Force two-norm initial, final = 15.7561 0.000107718 Force max component initial, final = 14.6788 7.91285e-05 Final line search alpha, max atom move = 1 7.91285e-05 Iterations, force evaluations = 4805 9606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4273 | 3.4273 | 3.4273 | 0.0 | 61.75 Neigh | 1.3029 | 1.3029 | 1.3029 | 0.0 | 23.48 Comm | 0.21111 | 0.21111 | 0.21111 | 0.0 | 3.80 Output | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6072 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 2735 Dangerous builds = 1920 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 : 4805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4805 -438.33381 -438.33381 3847.1945 2439.5758 -1533.5004 10635.508 -438.33381 0 4900 -438.93477 -438.93477 -129.19734 -110.65914 -112.68687 -164.24601 -438.93477 0 5000 -438.93829 -438.93829 20.281763 -5.1998051 -17.737505 83.782598 -438.93829 0 5100 -438.93996 -438.93996 -21.6189 41.639899 -17.683112 -88.813488 -438.93996 0 5200 -439.00398 -439.00398 -2066.2982 -1533.3288 -2550.7622 -2114.8035 -439.00398 0 5300 -439.25511 -439.25511 262.7903 824.23644 631.29849 -667.16402 -439.25511 0 5400 -439.30976 -439.30976 -381.54816 -72.191303 -75.107825 -997.34535 -439.30976 0 5500 -439.32834 -439.32834 -542.81123 -107.10216 -1403.6763 -117.65518 -439.32834 0 5600 -439.35494 -439.35494 245.71047 351.84359 304.73672 80.551085 -439.35494 0 5700 -439.36424 -439.36424 -49.984865 -68.895864 -76.177632 -4.8811002 -439.36424 0 5800 -439.37102 -439.37102 183.30059 153.24731 206.76248 189.89199 -439.37102 0 5900 -439.37456 -439.37456 -140.66398 -41.925401 -212.99552 -167.07101 -439.37456 0 6000 -439.37982 -439.37982 89.744753 157.79303 -110.83645 222.27768 -439.37982 0 6100 -439.39452 -439.39452 -103.0028 -109.18502 -149.31722 -50.506162 -439.39452 0 6200 -439.39548 -439.39548 30.205572 88.771643 28.209884 -26.364812 -439.39548 0 6300 -439.39608 -439.39608 40.79398 42.868908 -3.8971426 83.410175 -439.39608 0 6400 -439.39844 -439.39844 71.663695 68.086892 74.383765 72.520427 -439.39844 0 6500 -439.40161 -439.40161 -39.093625 -27.214439 -19.110023 -70.956412 -439.40161 0 6600 -439.40169 -439.40169 6.0609036 6.7910199 10.958499 0.43319225 -439.40169 0 6700 -439.40189 -439.40189 -1.3114743 -1.583424 -2.2350893 -0.11590965 -439.40189 0 6800 -439.4019 -439.4019 7.2156821 6.5490324 4.0191046 11.078909 -439.4019 0 6900 -439.40191 -439.40191 26.893653 22.682865 33.0907 24.907394 -439.40191 0 7000 -439.40193 -439.40193 2.9947315 -4.8594359 6.1124817 7.7311487 -439.40193 0 7100 -439.40193 -439.40193 0.22748901 -6.7209073 25.628392 -18.225017 -439.40193 0 7200 -439.40196 -439.40196 1.5344899 7.2962537 7.8925512 -10.585335 -439.40196 0 7300 -439.40196 -439.40196 -0.026594458 -0.051437698 -0.080835622 0.052489944 -439.40196 0 7400 -439.40196 -439.40196 -0.18453722 -0.26851516 -0.15938727 -0.12570924 -439.40196 0 7500 -439.40196 -439.40196 -0.25966573 -0.33695346 -0.13897468 -0.30306906 -439.40196 0 7600 -439.40196 -439.40196 -0.032303066 0.049138283 -0.019513351 -0.12653413 -439.40196 0 7700 -439.40196 -439.40196 0.093868888 0.045230652 -0.068834128 0.30521014 -439.40196 0 7800 -439.40196 -439.40196 0.028143838 0.044241455 -0.024704941 0.064895 -439.40196 0 7900 -439.40196 -439.40196 0.01293628 0.0095132334 0.0097124825 0.019583124 -439.40196 0 8000 -439.40196 -439.40196 1.2053217e-05 0.0011217534 -0.0019303996 0.00084480585 -439.40196 0 8100 -439.40196 -439.40196 -0.0071399475 -0.0065991604 -0.0081959391 -0.006624743 -439.40196 0 8137 -439.40196 -439.40196 -2.8781247e-05 0.00022543276 -0.00091795721 0.00060618071 -439.40196 0 Loop time of 4.65147 on 1 procs for 3332 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.333805331 -439.401961526 -439.401961526 Force two-norm initial, final = 14.35 1.45224e-06 Force max component initial, final = 13.0613 1.13159e-06 Final line search alpha, max atom move = 1 1.13159e-06 Iterations, force evaluations = 3332 6662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8255 | 2.8255 | 2.8255 | 0.0 | 60.74 Neigh | 0.97234 | 0.97234 | 0.97234 | 0.0 | 20.90 Comm | 0.3251 | 0.3251 | 0.3251 | 0.0 | 6.99 Output | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5277 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 1866 Dangerous builds = 1307 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8137 -439.40196 -439.40196 -2.8781273e-05 0.00022543277 -0.00091795719 0.0006061806 -439.40196 0 8138 -439.40196 -439.40196 8.4985411e-05 0.00021938534 9.3883442e-05 -5.8312554e-05 -439.40196 0 Loop time of 0.000577211 on 1 procs for 1 steps with 116 atoms 693.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.401961526 -439.401961526 -439.401961526 Force two-norm initial, final = 1.41917e-06 4.46588e-07 Force max component initial, final = 1.12816e-06 2.69622e-07 Final line search alpha, max atom move = 1 2.69622e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.17 Other | | 5.198e-05 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 8138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8138 -439.39011 -439.39011 135.90395 -132.98539 343.46635 197.23091 -439.39011 0 8200 -439.39073 -439.39073 -6.4230906 -5.3710992 -5.8556465 -8.0425262 -439.39073 0 8300 -439.39075 -439.39075 3.4520094 7.7683046 3.6869871 -1.0992634 -439.39075 0 8400 -439.39076 -439.39076 3.8184687 3.0047363 -2.1542096 10.604879 -439.39076 0 8500 -439.39076 -439.39076 -0.49663324 -0.74688947 -0.45015133 -0.29285892 -439.39076 0 8600 -439.39076 -439.39076 0.19627583 0.60918536 0.21671902 -0.23707688 -439.39076 0 8700 -439.39076 -439.39076 0.055242284 0.20254911 0.074486407 -0.11130867 -439.39076 0 8800 -439.39076 -439.39076 0.033753631 0.028264381 -0.004771944 0.077768457 -439.39076 0 8900 -439.39076 -439.39076 0.020748794 0.012032263 0.012283985 0.037930135 -439.39076 0 9000 -439.39076 -439.39076 -0.0052956212 -0.0051880035 -0.0037654136 -0.0069334464 -439.39076 0 9100 -439.39076 -439.39076 0.0091044517 0.0044569146 0.0085007881 0.014355652 -439.39076 0 9200 -439.39076 -439.39076 -3.7630508e-05 -3.0362909e-05 -4.7061273e-05 -3.5467342e-05 -439.39076 0 9204 -439.39076 -439.39076 -0.0010038866 -0.0017125564 -0.0018627017 0.00056359831 -439.39076 0 Loop time of 1.26249 on 1 procs for 1066 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.390108072 -439.390762005 -439.390762005 Force two-norm initial, final = 0.521227 3.19829e-06 Force max component initial, final = 0.422116 2.28867e-06 Final line search alpha, max atom move = 1 2.28867e-06 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 81.42 Neigh | 0.034685 | 0.034685 | 0.034685 | 0.0 | 2.75 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 1.53 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.08 Other | | 0.1794 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 9204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9204 -439.35711 -439.35711 373.39846 48.760411 563.86841 507.56655 -439.35711 0 9300 -439.35881 -439.35881 -4.5376763 -1.017083 -2.9230866 -9.6728593 -439.35881 0 9400 -439.35884 -439.35884 2.0209595 0.97892375 3.2383422 1.8456125 -439.35884 0 9500 -439.35884 -439.35884 0.19403417 -0.29329201 0.17274784 0.70264668 -439.35884 0 9598 -439.35884 -439.35884 0.04152085 0.0066960617 0.0054525058 0.11241398 -439.35884 0 Loop time of 0.693199 on 1 procs for 394 steps with 116 atoms 31.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.357106562 -439.358841651 -439.358841651 Force two-norm initial, final = 0.947703 0.000163329 Force max component initial, final = 0.693035 0.000138171 Final line search alpha, max atom move = 1 0.000138171 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43026 | 0.43026 | 0.43026 | 0.0 | 62.07 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 15.88 Comm | 0.036998 | 0.036998 | 0.036998 | 0.0 | 5.34 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.05 Other | | 0.1155 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 9598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9598 -439.30511 -439.30511 545.4563 177.018 745.69705 713.65383 -439.30511 0 9600 -439.30542 -439.30542 -136.29721 -122.9377 -96.664537 -189.2894 -439.30542 0 9700 -439.30812 -439.30812 -16.048242 -11.507436 -38.612442 1.9751508 -439.30812 0 9800 -439.30815 -439.30815 -0.95224051 -0.55127772 -1.0326724 -1.2727714 -439.30815 0 9900 -439.30815 -439.30815 -0.074605908 0.46691066 -0.21523774 -0.47549064 -439.30815 0 10000 -439.30815 -439.30815 0.0049495775 -0.0012090187 0.009072348 0.0069854033 -439.30815 0 10100 -439.30815 -439.30815 0.0091116653 0.0220831 0.0030267046 0.0022251912 -439.30815 0 10200 -439.30815 -439.30815 0.020534669 0.029832829 0.027147187 0.004623991 -439.30815 0 10300 -439.30815 -439.30815 0.011351014 0.016945966 0.00495232 0.012154757 -439.30815 0 10400 -439.30815 -439.30815 0.00102849 0.0016249022 9.4350324e-05 0.0013662174 -439.30815 0 10500 -439.30815 -439.30815 1.6760344e-06 -8.6244783e-06 1.7744624e-05 -4.0920422e-06 -439.30815 0 10600 -439.30815 -439.30815 1.8216174e-07 2.3240845e-07 1.5541696e-07 1.586598e-07 -439.30815 0 10657 -439.30815 -439.30815 7.8861478e-08 1.1949186e-07 3.4026603e-08 8.3065969e-08 -439.30815 0 Loop time of 1.53204 on 1 procs for 1059 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.305110886 -439.308154816 -439.308154816 Force two-norm initial, final = 1.30506 1.87315e-10 Force max component initial, final = 0.916689 1.46973e-10 Final line search alpha, max atom move = 1 1.46973e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1786 | 1.1786 | 1.1786 | 0.0 | 76.93 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 6.94 Comm | 0.039493 | 0.039493 | 0.039493 | 0.0 | 2.58 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.06 Other | | 0.2063 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 105 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 : 10657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10657 -439.23867 -439.23867 676.25087 296.58875 890.48655 841.67732 -439.23867 0 10700 -439.24272 -439.24272 -8.2772124 -0.44964698 -19.769511 -4.612479 -439.24272 0 10800 -439.24289 -439.24289 0.065460915 19.83005 4.9943598 -24.628027 -439.24289 0 10900 -439.2429 -439.2429 0.27428306 0.29447226 0.22955204 0.29882489 -439.2429 0 11000 -439.2429 -439.2429 0.18914836 0.12938166 0.27874221 0.15932122 -439.2429 0 11100 -439.2429 -439.2429 0.19723263 0.28817274 0.16383494 0.1396902 -439.2429 0 11200 -439.2429 -439.2429 0.16959843 0.095943434 0.13277025 0.2800816 -439.2429 0 11300 -439.2429 -439.2429 0.08060744 0.0036858077 0.13333727 0.10479924 -439.2429 0 11400 -439.2429 -439.2429 0.01115102 0.022973753 -0.0031543587 0.013633665 -439.2429 0 11500 -439.2429 -439.2429 0.00077110102 0.0024614907 0.00088664143 -0.0010348291 -439.2429 0 11522 -439.2429 -439.2429 0.00039947731 0.00028618914 -7.9129643e-05 0.00099137244 -439.2429 0 Loop time of 1.21943 on 1 procs for 865 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.238673221 -439.242900418 -439.242900418 Force two-norm initial, final = 1.57029 1.27585e-06 Force max component initial, final = 1.09498 1.21927e-06 Final line search alpha, max atom move = 1 1.21927e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94001 | 0.94001 | 0.94001 | 0.0 | 77.09 Neigh | 0.12047 | 0.12047 | 0.12047 | 0.0 | 9.88 Comm | 0.019583 | 0.019583 | 0.019583 | 0.0 | 1.61 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.08 Other | | 0.1382 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 146 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 : 11522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11522 -439.1639 -439.1639 738.90845 372.90684 960.21223 883.60628 -439.1639 0 11600 -439.16889 -439.16889 49.91167 33.855766 96.187675 19.69157 -439.16889 0 11700 -439.169 -439.169 -5.5896371 -16.682617 -27.14664 27.060346 -439.169 0 11800 -439.16903 -439.16903 -1.3675814 -3.3280222 -1.0642588 0.28953685 -439.16903 0 11900 -439.16903 -439.16903 -0.28876858 -0.31753916 -0.032165717 -0.51660085 -439.16903 0 12000 -439.16903 -439.16903 0.090387897 0.08710298 -0.055495593 0.2395563 -439.16903 0 12100 -439.16903 -439.16903 0.024263027 0.0052300258 0.076313521 -0.0087544674 -439.16903 0 12200 -439.16903 -439.16903 -0.0062750477 0.0023663628 -0.0010996397 -0.020091866 -439.16903 0 12231 -439.16903 -439.16903 4.9655598e-05 0.00023756162 0.00084781474 -0.00093640957 -439.16903 0 Loop time of 0.884233 on 1 procs for 709 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.163904685 -439.169032544 -439.169032544 Force two-norm initial, final = 1.6897 2.29586e-06 Force max component initial, final = 1.18114 1.15217e-06 Final line search alpha, max atom move = 1 1.15217e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57702 | 0.57702 | 0.57702 | 0.0 | 65.26 Neigh | 0.10074 | 0.10074 | 0.10074 | 0.0 | 11.39 Comm | 0.064825 | 0.064825 | 0.064825 | 0.0 | 7.33 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.1407 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 174 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 : 12231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12231 -439.09143 -439.09143 641.64748 315.44222 839.3244 770.17582 -439.09143 0 12300 -439.09605 -439.09605 -76.672534 -55.020714 -101.80206 -73.194825 -439.09605 0 12400 -439.09617 -439.09617 -7.0302807 -2.6648429 -11.59871 -6.8272887 -439.09617 0 12500 -439.09619 -439.09619 -3.1562219 -4.0471843 -2.0601641 -3.3613174 -439.09619 0 12600 -439.09619 -439.09619 0.2122083 0.23219472 0.03788603 0.36654416 -439.09619 0 12700 -439.09619 -439.09619 0.12180831 0.16448132 -0.011905765 0.21284938 -439.09619 0 12800 -439.09619 -439.09619 0.017103573 0.031427087 0.033091592 -0.01320796 -439.09619 0 12887 -439.09619 -439.09619 -0.037218318 -0.076049142 0.006919275 -0.042525088 -439.09619 0 Loop time of 0.73169 on 1 procs for 656 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 = -439.091433926 -439.096189124 -439.096189124 Force two-norm initial, final = 1.47204 0.000109044 Force max component initial, final = 1.03289 9.3643e-05 Final line search alpha, max atom move = 1 9.3643e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53393 | 0.53393 | 0.53393 | 0.0 | 72.97 Neigh | 0.071603 | 0.071603 | 0.071603 | 0.0 | 9.79 Comm | 0.031563 | 0.031563 | 0.031563 | 0.0 | 4.31 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.09377 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 12887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12887 -439.03576 -439.03576 428.42085 180.98671 563.9604 540.31544 -439.03576 0 12900 -439.03805 -439.03805 -534.59143 -509.00097 -467.91315 -626.86016 -439.03805 0 13000 -439.03895 -439.03895 -4.9726797 -2.6323585 -3.1523035 -9.1333772 -439.03895 0 13100 -439.03906 -439.03906 3.6886134 3.8319432 3.9241448 3.3097521 -439.03906 0 13200 -439.03906 -439.03906 -0.033483607 0.068373576 0.0041561357 -0.17298053 -439.03906 0 13300 -439.03906 -439.03906 0.92668921 1.0045718 0.75296012 1.0225357 -439.03906 0 13400 -439.03906 -439.03906 0.073296958 0.036699747 0.054882449 0.12830868 -439.03906 0 13500 -439.03906 -439.03906 0.0065338263 0.003762856 -0.0027537035 0.018592326 -439.03906 0 13600 -439.03906 -439.03906 1.8061194e-05 0.0022344431 1.2788794e-05 -0.0021930483 -439.03906 0 13700 -439.03906 -439.03906 8.9379029e-06 9.3944985e-06 1.1526374e-05 5.8928361e-06 -439.03906 0 13800 -439.03906 -439.03906 3.797243e-10 2.4069443e-08 -2.7017065e-08 4.086795e-09 -439.03906 0 13900 -439.03906 -439.03906 3.2861115e-08 -3.2547649e-08 4.5739536e-08 8.539146e-08 -439.03906 0 13992 -439.03906 -439.03906 1.210764e-08 9.8717349e-09 1.4606078e-08 1.1845106e-08 -439.03906 0 Loop time of 1.33762 on 1 procs for 1105 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.03576077 -439.039063728 -439.039063728 Force two-norm initial, final = 0.998857 2.76966e-11 Force max component initial, final = 0.694345 1.7986e-11 Final line search alpha, max atom move = 1 1.7986e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97878 | 0.97878 | 0.97878 | 0.0 | 73.17 Neigh | 0.16423 | 0.16423 | 0.16423 | 0.0 | 12.28 Comm | 0.060686 | 0.060686 | 0.060686 | 0.0 | 4.54 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.09 Other | | 0.1325 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 206 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 : 13992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13992 -439.01193 -439.01193 195.57304 72.463641 237.76125 276.49422 -439.01193 0 14000 -439.01264 -439.01264 158.60711 331.14534 23.314207 121.36178 -439.01264 0 14100 -439.01319 -439.01319 -20.935412 -63.537792 -11.101164 11.832719 -439.01319 0 14200 -439.01325 -439.01325 -7.8896414 -3.9278754 -8.0624202 -11.678629 -439.01325 0 14300 -439.01326 -439.01326 -10.525105 -13.346822 -4.1920293 -14.036463 -439.01326 0 14400 -439.01327 -439.01327 0.32184873 0.44327028 0.44739308 0.074882823 -439.01327 0 14500 -439.01327 -439.01327 0.24834173 0.43702749 0.1529948 0.1550029 -439.01327 0 14600 -439.01327 -439.01327 0.086631037 0.13567973 0.18483368 -0.0606203 -439.01327 0 14700 -439.01327 -439.01327 -0.027029828 0.29179765 2.4036908e-05 -0.37291117 -439.01327 0 14800 -439.01327 -439.01327 0.13824553 -0.016731236 0.39089365 0.04057416 -439.01327 0 14900 -439.01327 -439.01327 0.060327841 0.0060532972 0.11792179 0.057008432 -439.01327 0 15000 -439.01327 -439.01327 0.010865394 -2.1675938e-05 0.019230728 0.013387128 -439.01327 0 15100 -439.01327 -439.01327 -0.00024554591 -0.00018631893 -0.00029772268 -0.00025259613 -439.01327 0 15200 -439.01327 -439.01327 1.2708566e-07 1.5623534e-07 5.2086573e-08 1.7293506e-07 -439.01327 0 15232 -439.01327 -439.01327 6.2312029e-07 8.4607113e-07 3.0956917e-07 7.1372056e-07 -439.01327 0 Loop time of 1.5181 on 1 procs for 1240 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.011928506 -439.013270011 -439.013270011 Force two-norm initial, final = 0.46478 1.4238e-09 Force max component initial, final = 0.340574 1.04246e-09 Final line search alpha, max atom move = 1 1.04246e-09 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1363 | 1.1363 | 1.1363 | 0.0 | 74.85 Neigh | 0.087965 | 0.087965 | 0.087965 | 0.0 | 5.79 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 6.97 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.08 Other | | 0.1864 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 170 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 : 15232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15232 -439.02473 -439.02473 -132.12434 -110.79815 -207.47952 -78.095362 -439.02473 0 15300 -439.02597 -439.02597 -4.1092485 13.918299 -10.443647 -15.802398 -439.02597 0 15400 -439.02604 -439.02604 -45.730705 -52.746224 -62.621751 -21.82414 -439.02604 0 15500 -439.02608 -439.02608 -4.6142385 -3.7148674 5.7916328 -15.919481 -439.02608 0 15600 -439.0261 -439.0261 -0.31494979 0.67520649 -1.7976365 0.17758064 -439.0261 0 15700 -439.02611 -439.02611 0.034251818 0.51490565 -0.28387194 -0.12827826 -439.02611 0 15800 -439.02611 -439.02611 -0.011519 0.014205715 -0.0081027309 -0.040659985 -439.02611 0 15900 -439.02611 -439.02611 -0.038646285 0.0076446812 -0.064346597 -0.059236939 -439.02611 0 16000 -439.02611 -439.02611 6.5834761e-05 0.00019153783 -0.00020706443 0.00021303088 -439.02611 0 16100 -439.02611 -439.02611 -3.316485e-07 -1.8078872e-06 -1.4276592e-06 2.2406009e-06 -439.02611 0 16200 -439.02611 -439.02611 -1.5991141e-07 -4.7633047e-08 -2.1087738e-07 -2.2122381e-07 -439.02611 0 16289 -439.02611 -439.02611 1.9445354e-10 -4.1430312e-10 6.0561001e-10 3.9205372e-10 -439.02611 0 Loop time of 1.27795 on 1 procs for 1057 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.024731385 -439.026107981 -439.026107981 Force two-norm initial, final = 0.319551 2.40398e-12 Force max component initial, final = 0.255636 7.46196e-13 Final line search alpha, max atom move = 1 7.46196e-13 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89863 | 0.89863 | 0.89863 | 0.0 | 70.32 Neigh | 0.15444 | 0.15444 | 0.15444 | 0.0 | 12.08 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 3.06 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.08 Other | | 0.1845 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 198 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 : 16289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16289 -439.06889 -439.06889 -450.98422 -318.90753 -638.99403 -395.05109 -439.06889 0 16300 -439.071 -439.071 -74.210576 -35.774699 -97.788024 -89.069006 -439.071 0 16400 -439.07177 -439.07177 -9.2697127 13.242386 -35.268011 -5.7835132 -439.07177 0 16500 -439.0718 -439.0718 -0.023812255 -0.12487123 0.14625834 -0.092823877 -439.0718 0 16600 -439.0718 -439.0718 0.037771409 -0.18046085 0.45743655 -0.16366147 -439.0718 0 16700 -439.0718 -439.0718 -0.020256958 -0.013682531 -0.023858186 -0.023230157 -439.0718 0 16800 -439.0718 -439.0718 -4.4341689e-07 -2.7687165e-06 -3.0493263e-08 1.4689591e-06 -439.0718 0 16900 -439.0718 -439.0718 1.3269462e-08 1.0801728e-07 -7.2577845e-08 4.3689481e-09 -439.0718 0 17000 -439.0718 -439.0718 -4.0393196e-09 -6.8073934e-09 -1.3995367e-08 8.6848012e-09 -439.0718 0 17083 -439.0718 -439.0718 2.3708194e-09 1.0577238e-08 1.093211e-09 -4.5579902e-09 -439.0718 0 Loop time of 0.787952 on 1 procs for 794 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 = -439.068893781 -439.071798764 -439.071798764 Force two-norm initial, final = 1.01744 1.42917e-11 Force max component initial, final = 0.787227 1.30256e-11 Final line search alpha, max atom move = 1 1.30256e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59086 | 0.59086 | 0.59086 | 0.0 | 74.99 Neigh | 0.055805 | 0.055805 | 0.055805 | 0.0 | 7.08 Comm | 0.016118 | 0.016118 | 0.016118 | 0.0 | 2.05 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.03 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.10 Other | | 0.1242 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 17083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17083 -439.13118 -439.13118 -605.60501 -425.84017 -866.98657 -523.98829 -439.13118 0 17100 -439.13433 -439.13433 -159.55334 -105.44212 -26.133901 -347.08401 -439.13433 0 17200 -439.13511 -439.13511 4.5657899 -6.2596436 1.1704429 18.78657 -439.13511 0 17300 -439.13513 -439.13513 -0.75087064 -1.9333279 -0.42363635 0.10435231 -439.13513 0 17400 -439.13513 -439.13513 -1.3446075 -2.2328877 -1.2187848 -0.58215003 -439.13513 0 17500 -439.13513 -439.13513 -0.25024821 -0.10657409 -0.27220834 -0.37196219 -439.13513 0 17600 -439.13513 -439.13513 -0.06321472 0.034497392 -0.099640011 -0.12450154 -439.13513 0 17668 -439.13513 -439.13513 -0.10184063 -0.1608698 -0.059391729 -0.085260357 -439.13513 0 Loop time of 0.388124 on 1 procs for 585 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 = -439.131175442 -439.135130115 -439.135130115 Force two-norm initial, final = 1.3678 0.000251471 Force max component initial, final = 1.06768 0.000198013 Final line search alpha, max atom move = 1 0.000198013 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21424 | 0.21424 | 0.21424 | 0.0 | 55.20 Neigh | 0.10863 | 0.10863 | 0.10863 | 0.0 | 27.99 Comm | 0.034576 | 0.034576 | 0.034576 | 0.0 | 8.91 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.04 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.13 Other | | 0.03005 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 170 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 : 17668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17668 -439.19721 -439.19721 -639.88218 -439.37613 -929.24599 -551.02443 -439.19721 0 17700 -439.20081 -439.20081 -17.407515 -102.50807 -12.633923 62.919452 -439.20081 0 17800 -439.20102 -439.20102 -16.871184 -23.181982 -27.538016 0.10644547 -439.20102 0 17900 -439.20103 -439.20103 -4.4040286 -1.1155646 -2.2435532 -9.8529681 -439.20103 0 18000 -439.20103 -439.20103 -0.68609429 -1.904793 2.3999616 -2.5534515 -439.20103 0 18100 -439.20103 -439.20103 -0.029689695 -0.22440699 0.077920885 0.057417019 -439.20103 0 18200 -439.20103 -439.20103 -0.0008526922 -0.0012092282 -0.0015499341 0.00020108564 -439.20103 0 18300 -439.20103 -439.20103 -0.00042742011 -0.0003955815 -0.00020210592 -0.00068457292 -439.20103 0 18400 -439.20103 -439.20103 9.099394e-07 5.1412097e-09 1.9817301e-07 2.526504e-06 -439.20103 0 18491 -439.20103 -439.20103 6.7643136e-09 -1.4702669e-09 1.2667325e-08 9.0958828e-09 -439.20103 0 Loop time of 0.652113 on 1 procs for 823 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 = -439.197206257 -439.201030018 -439.201030018 Force two-norm initial, final = 1.45063 3.06799e-11 Force max component initial, final = 1.14385 1.55948e-11 Final line search alpha, max atom move = 1 1.55948e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52182 | 0.52182 | 0.52182 | 0.0 | 80.02 Neigh | 0.032207 | 0.032207 | 0.032207 | 0.0 | 4.94 Comm | 0.029688 | 0.029688 | 0.029688 | 0.0 | 4.55 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.11 Other | | 0.06747 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 18491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18491 -439.25678 -439.25678 -548.85819 -336.02346 -830.90035 -479.65076 -439.25678 0 18500 -439.2586 -439.2586 10.771972 104.88157 -210.69362 138.12796 -439.2586 0 18600 -439.25951 -439.25951 -2.2312868 -4.5323013 -1.0462613 -1.1152978 -439.25951 0 18700 -439.25951 -439.25951 -2.5324916 -9.176965 0.11597336 1.4635167 -439.25951 0 18800 -439.25951 -439.25951 -0.086631754 -0.11975744 0.3745784 -0.51471622 -439.25951 0 18900 -439.25951 -439.25951 -0.0033501541 -0.0031394041 -0.0045477342 -0.0023633241 -439.25951 0 19000 -439.25951 -439.25951 -0.00029114989 0.00052272351 -0.0014990611 0.00010288789 -439.25951 0 19100 -439.25951 -439.25951 -9.0858983e-05 -0.0004420189 -0.00013567672 0.00030511867 -439.25951 0 19192 -439.25951 -439.25951 -7.5677075e-05 -6.4573703e-05 -2.6598188e-05 -0.00013585933 -439.25951 0 Loop time of 0.79013 on 1 procs for 701 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.256778387 -439.25951387 -439.25951387 Force two-norm initial, final = 1.26418 1.88362e-07 Force max component initial, final = 1.02238 1.67102e-07 Final line search alpha, max atom move = 1 1.67102e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54891 | 0.54891 | 0.54891 | 0.0 | 69.47 Neigh | 0.096114 | 0.096114 | 0.096114 | 0.0 | 12.16 Comm | 0.042187 | 0.042187 | 0.042187 | 0.0 | 5.34 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Other | | 0.1021 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 98 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 : 19192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19192 -439.30359 -439.30359 -418.95606 -207.44225 -680.08838 -369.33756 -439.30359 0 19200 -439.30497 -439.30497 102.00285 151.35167 64.9173 89.739586 -439.30497 0 19300 -439.30524 -439.30524 2.8937705 -8.7509676 1.7756944 15.656585 -439.30524 0 19400 -439.30525 -439.30525 -0.3119086 -0.65299884 -0.10784351 -0.17488345 -439.30525 0 19500 -439.30525 -439.30525 -0.21078639 -0.39108652 -0.12003665 -0.12123599 -439.30525 0 19600 -439.30525 -439.30525 0.009351772 -0.038862728 0.11627856 -0.049360516 -439.30525 0 19700 -439.30525 -439.30525 -0.013820207 -0.029700191 -0.018437468 0.0066770382 -439.30525 0 19800 -439.30525 -439.30525 -0.0010464954 -0.00045129008 -0.0014640145 -0.0012241814 -439.30525 0 19900 -439.30525 -439.30525 -0.00097776547 -0.0012189136 -0.00076979933 -0.00094458351 -439.30525 0 20000 -439.30525 -439.30525 -1.2297703e-06 -8.6992842e-07 -1.5543311e-06 -1.2650513e-06 -439.30525 0 20057 -439.30525 -439.30525 1.8434088e-08 2.0396069e-08 1.9916017e-08 1.4990176e-08 -439.30525 0 Loop time of 0.972608 on 1 procs for 865 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.303587004 -439.305249703 -439.305249703 Force two-norm initial, final = 0.995924 4.25622e-11 Force max component initial, final = 0.836541 2.50782e-11 Final line search alpha, max atom move = 1 2.50782e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76135 | 0.76135 | 0.76135 | 0.0 | 78.28 Neigh | 0.035912 | 0.035912 | 0.035912 | 0.0 | 3.69 Comm | 0.03612 | 0.03612 | 0.03612 | 0.0 | 3.71 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.08 Other | | 0.1382 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 78 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 : 20057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20057 -439.33438 -439.33438 -270.3229 -71.965228 -504.33945 -234.66404 -439.33438 0 20100 -439.33513 -439.33513 -15.809802 -16.32514 -27.526314 -3.5779523 -439.33513 0 20200 -439.33514 -439.33514 -1.3494305 -0.36689302 -0.76715298 -2.9142456 -439.33514 0 20300 -439.33515 -439.33515 0.03267916 0.59830706 0.17792727 -0.67819684 -439.33515 0 20400 -439.33515 -439.33515 -0.0093829183 -0.02673986 -0.018391384 0.016982489 -439.33515 0 20500 -439.33515 -439.33515 -5.6415818e-06 0.00026857342 -0.00025297955 -3.2518612e-05 -439.33515 0 20600 -439.33515 -439.33515 1.2765566e-06 -6.460843e-06 9.0538655e-06 1.2366473e-06 -439.33515 0 20700 -439.33515 -439.33515 3.3840669e-08 8.6453389e-08 1.8380658e-07 -1.6873796e-07 -439.33515 0 20760 -439.33515 -439.33515 3.2807527e-09 1.2203777e-08 2.3415643e-08 -2.5777162e-08 -439.33515 0 Loop time of 0.732142 on 1 procs for 703 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.33437845 -439.335145629 -439.335145629 Force two-norm initial, final = 0.696232 7.0566e-11 Force max component initial, final = 0.620212 3.16934e-11 Final line search alpha, max atom move = 1 3.16934e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64856 | 0.64856 | 0.64856 | 0.0 | 88.58 Neigh | 0.014452 | 0.014452 | 0.014452 | 0.0 | 1.97 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.85 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.04736 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 20760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20760 -439.34817 -439.34817 -116.00684 73.925237 -323.10863 -98.837138 -439.34817 0 20800 -439.34838 -439.34838 -3.64192 -4.8506255 -3.4323932 -2.6427413 -439.34838 0 20900 -439.34839 -439.34839 2.0948088 1.9588533 2.4656531 1.85992 -439.34839 0 21000 -439.34839 -439.34839 0.53567906 1.0631289 0.079000412 0.46490786 -439.34839 0 21100 -439.34839 -439.34839 0.18030909 0.088645668 -0.071093577 0.52337519 -439.34839 0 21160 -439.34839 -439.34839 0.0026612613 -0.021378496 -0.045085337 0.074447617 -439.34839 0 Loop time of 0.425177 on 1 procs for 400 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.348168945 -439.348387377 -439.348387377 Force two-norm initial, final = 0.427685 0.000112672 Force max component initial, final = 0.397282 9.15304e-05 Final line search alpha, max atom move = 1 9.15304e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35412 | 0.35412 | 0.35412 | 0.0 | 83.29 Neigh | 0.023802 | 0.023802 | 0.023802 | 0.0 | 5.60 Comm | 0.0073943 | 0.0073943 | 0.0073943 | 0.0 | 1.74 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.09 Other | | 0.03936 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 21160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21160 -439.3445 -439.3445 83.239768 338.15621 -181.32086 92.883953 -439.3445 0 21200 -439.34482 -439.34482 -1.5965559 -2.2293634 -3.2361625 0.67585831 -439.34482 0 21300 -439.34482 -439.34482 -0.2982129 0.60169004 -2.5079255 1.0115967 -439.34482 0 21400 -439.34482 -439.34482 -1.0151193 -0.43709079 -1.3492133 -1.2590538 -439.34482 0 21500 -439.34482 -439.34482 -0.019053706 0.015423762 -0.079738131 0.0071532507 -439.34482 0 21600 -439.34482 -439.34482 -0.0041984134 -0.030470122 -0.0064778051 0.024352686 -439.34482 0 21700 -439.34482 -439.34482 -0.0017461934 -0.0029954819 0.0063601411 -0.0086032394 -439.34482 0 21800 -439.34482 -439.34482 0.0027585356 -0.0010806548 0.0030561938 0.0063000678 -439.34482 0 21900 -439.34482 -439.34482 4.1199614e-05 -2.723378e-05 0.0001302998 2.0532826e-05 -439.34482 0 22000 -439.34482 -439.34482 1.9093811e-07 2.2919827e-07 1.4781377e-07 1.9580228e-07 -439.34482 0 22022 -439.34482 -439.34482 3.4951877e-07 2.6922451e-07 3.445082e-07 4.3482361e-07 -439.34482 0 Loop time of 0.894436 on 1 procs for 862 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.344496056 -439.344823453 -439.344823453 Force two-norm initial, final = 0.488921 7.62166e-10 Force max component initial, final = 0.415756 5.34632e-10 Final line search alpha, max atom move = 1 5.34632e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73669 | 0.73669 | 0.73669 | 0.0 | 82.36 Neigh | 0.012169 | 0.012169 | 0.012169 | 0.0 | 1.36 Comm | 0.062274 | 0.062274 | 0.062274 | 0.0 | 6.96 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.03 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.09 Other | | 0.08224 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 22022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22022 -439.31805 -439.31805 382.69372 779.94573 -85.678397 453.81382 -439.31805 0 22100 -439.32045 -439.32045 -25.534763 -7.2923851 -13.484192 -55.827712 -439.32045 0 22200 -439.32048 -439.32048 -7.5657511 -6.7533116 -7.8678662 -8.0760754 -439.32048 0 22300 -439.32048 -439.32048 0.39581697 0.087502494 0.41259673 0.68735167 -439.32048 0 22400 -439.32048 -439.32048 0.054387188 0.18140869 -0.22161017 0.20336305 -439.32048 0 22500 -439.32048 -439.32048 0.0017620834 0.07119328 -0.034562684 -0.031344346 -439.32048 0 22600 -439.32048 -439.32048 -0.0064981717 -0.016348973 0.013678291 -0.016823832 -439.32048 0 22700 -439.32048 -439.32048 0.0087405652 -0.01335555 0.029459949 0.010117297 -439.32048 0 22800 -439.32048 -439.32048 0.0010678596 0.0015641786 -0.00049678713 0.0021361875 -439.32048 0 22900 -439.32048 -439.32048 -1.8774074e-06 -8.0343342e-06 8.772471e-06 -6.3703592e-06 -439.32048 0 22936 -439.32048 -439.32048 5.5305049e-06 3.6462553e-06 7.4803967e-06 5.4648628e-06 -439.32048 0 Loop time of 0.943693 on 1 procs for 914 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.318047156 -439.320482582 -439.320482582 Force two-norm initial, final = 1.13103 1.2271e-08 Force max component initial, final = 0.958962 9.20288e-09 Final line search alpha, max atom move = 1 9.20288e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77156 | 0.77156 | 0.77156 | 0.0 | 81.76 Neigh | 0.055018 | 0.055018 | 0.055018 | 0.0 | 5.83 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 4.85 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.07024 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 22936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22936 -439.26393 -439.26393 733.39249 1282.6446 2.2902951 915.24259 -439.26393 0 23000 -439.27079 -439.27079 -10.306052 -7.6979533 -9.2458579 -13.974345 -439.27079 0 23100 -439.27088 -439.27088 0.96087296 2.3417019 0.18743662 0.35348032 -439.27088 0 23200 -439.27089 -439.27089 -0.16455061 0.5205855 -0.70147829 -0.31275903 -439.27089 0 23300 -439.2709 -439.2709 0.0028113266 0.0026829784 -0.019280889 0.02503189 -439.2709 0 23400 -439.2709 -439.2709 -0.0011038303 -0.00076902731 -0.0014413605 -0.001101103 -439.2709 0 23500 -439.2709 -439.2709 1.1226802e-07 7.8685993e-07 2.3923828e-06 -2.8424386e-06 -439.2709 0 23600 -439.2709 -439.2709 9.3214949e-09 -9.1962745e-09 9.0028181e-08 -5.2867422e-08 -439.2709 0 23700 -439.2709 -439.2709 2.1288418e-08 1.1242336e-08 4.4375061e-08 8.2478565e-09 -439.2709 0 23770 -439.2709 -439.2709 6.3858819e-10 -6.353783e-09 -7.6929986e-10 9.0388475e-09 -439.2709 0 Loop time of 0.889842 on 1 procs for 834 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.263932413 -439.270896119 -439.270896119 Force two-norm initial, final = 1.96728 1.43642e-11 Force max component initial, final = 1.57733 1.11193e-11 Final line search alpha, max atom move = 1 1.11193e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69743 | 0.69743 | 0.69743 | 0.0 | 78.38 Neigh | 0.10086 | 0.10086 | 0.10086 | 0.0 | 11.34 Comm | 0.017464 | 0.017464 | 0.017464 | 0.0 | 1.96 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.07309 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 164 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 : 23770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23770 -439.18567 -439.18567 1023.786 1677.9713 91.061698 1302.3249 -439.18567 0 23800 -439.19781 -439.19781 -41.473615 -56.647777 -65.867627 -1.9054418 -439.19781 0 23900 -439.19825 -439.19825 46.31352 23.154746 73.796993 41.988821 -439.19825 0 24000 -439.19831 -439.19831 -1.3364891 -5.2763319 0.099908465 1.1669562 -439.19831 0 24100 -439.19831 -439.19831 0.58713292 1.6637402 -1.0689363 1.1665949 -439.19831 0 24186 -439.19831 -439.19831 0.040111098 -0.0092093927 0.14115946 -0.011616769 -439.19831 0 Loop time of 0.697431 on 1 procs for 416 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.185665278 -439.19831363 -439.19831363 Force two-norm initial, final = 2.65614 0.000193176 Force max component initial, final = 2.06421 0.000173851 Final line search alpha, max atom move = 1 0.000173851 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4714 | 0.4714 | 0.4714 | 0.0 | 67.59 Neigh | 0.15602 | 0.15602 | 0.15602 | 0.0 | 22.37 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 3.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.06 Other | | 0.04458 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 163 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 : 24186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24186 -439.09622 -439.09622 1074.4544 1640.7102 134.45476 1448.1984 -439.09622 0 24200 -439.10913 -439.10913 -16.095673 -32.332013 -150.90092 134.94591 -439.10913 0 24300 -439.11109 -439.11109 -70.160303 -7.8646109 -118.99571 -83.620594 -439.11109 0 24400 -439.11114 -439.11114 -11.999302 -15.080078 -11.063498 -9.85433 -439.11114 0 24500 -439.11114 -439.11114 3.9527145 2.052332 4.6620923 5.1437192 -439.11114 0 24600 -439.11114 -439.11114 0.17128155 0.13253577 0.56938924 -0.18808035 -439.11114 0 24700 -439.11114 -439.11114 -0.18821285 -0.34540323 -0.18906897 -0.030166368 -439.11114 0 24800 -439.11114 -439.11114 -0.061891907 -0.089297254 -0.11837381 0.021995348 -439.11114 0 24900 -439.11114 -439.11114 -0.051452415 0.42977382 -0.35803242 -0.22609864 -439.11114 0 24944 -439.11114 -439.11114 -0.0017625937 -0.0094137038 -0.0018413257 0.0059672485 -439.11114 0 Loop time of 0.922 on 1 procs for 758 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.096224825 -439.111141197 -439.111141197 Force two-norm initial, final = 2.74397 3.15662e-05 Force max component initial, final = 2.01943 1.15818e-05 Final line search alpha, max atom move = 1 1.15818e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64633 | 0.64633 | 0.64633 | 0.0 | 70.10 Neigh | 0.14856 | 0.14856 | 0.14856 | 0.0 | 16.11 Comm | 0.045381 | 0.045381 | 0.045381 | 0.0 | 4.92 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.08 Other | | 0.08078 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 184 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 : 24944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24944 -438.99956 -438.99956 575.99549 551.63625 98.377687 1077.9725 -438.99956 0 25000 -439.00821 -439.00821 -16.759901 -24.935853 -14.002694 -11.341156 -439.00821 0 25100 -439.00849 -439.00849 4.4899039 2.1842574 3.2348896 8.0505648 -439.00849 0 25200 -439.00851 -439.00851 -2.4649648 -0.5765056 -4.6933837 -2.1250052 -439.00851 0 25300 -439.00852 -439.00852 -2.3636758 -1.686184 -6.5158833 1.1110399 -439.00852 0 25400 -439.00852 -439.00852 0.029605894 0.011483889 0.015604449 0.061729344 -439.00852 0 25500 -439.00852 -439.00852 0.0032832717 -0.0014254704 0.0083448241 0.0029304614 -439.00852 0 25600 -439.00852 -439.00852 0.012021056 -0.0036227796 0.014295174 0.025390774 -439.00852 0 25620 -439.00852 -439.00852 0.0049328635 0.0079095632 0.0052460759 0.0016429514 -439.00852 0 Loop time of 0.758762 on 1 procs for 676 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.999561548 -439.008518213 -439.008518213 Force two-norm initial, final = 1.54438 1.2133e-05 Force max component initial, final = 1.32761 9.74277e-06 Final line search alpha, max atom move = 1 9.74277e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59566 | 0.59566 | 0.59566 | 0.0 | 78.50 Neigh | 0.09684 | 0.09684 | 0.09684 | 0.0 | 12.76 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 1.93 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.08 Other | | 0.05087 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 176 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 : 25620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25620 -438.88581 -438.88581 -117.55057 -882.75302 3.4368341 526.66447 -438.88581 0 25700 -438.88821 -438.88821 10.991406 7.0305965 22.087775 3.8558473 -438.88821 0 25800 -438.88827 -438.88827 -0.37076694 -0.31284934 1.9211326 -2.7205841 -438.88827 0 25900 -438.88828 -438.88828 -0.049765928 -0.61232016 0.28840736 0.17461501 -438.88828 0 26000 -438.88828 -438.88828 0.58397446 -0.16481203 1.753789 0.16294639 -438.88828 0 26100 -438.88828 -438.88828 -0.070201308 -0.10557445 -0.14209682 0.03706735 -438.88828 0 26200 -438.88828 -438.88828 -0.0062569843 0.0051259896 0.027076115 -0.050973057 -438.88828 0 26300 -438.88828 -438.88828 -2.2879771e-05 2.0238758e-05 2.2550851e-05 -0.00011142892 -438.88828 0 26400 -438.88828 -438.88828 -1.9339656e-08 -5.6940056e-08 5.5168246e-09 -6.5957357e-09 -438.88828 0 26454 -438.88828 -438.88828 -8.3047345e-08 -1.3637765e-07 -6.7047816e-08 -4.5716574e-08 -438.88828 0 Loop time of 0.895468 on 1 procs for 834 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.885808753 -438.88828215 -438.88828215 Force two-norm initial, final = 1.27741 1.97599e-10 Force max component initial, final = 1.08756 1.6816e-10 Final line search alpha, max atom move = 1 1.6816e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71976 | 0.71976 | 0.71976 | 0.0 | 80.38 Neigh | 0.080939 | 0.080939 | 0.080939 | 0.0 | 9.04 Comm | 0.028507 | 0.028507 | 0.028507 | 0.0 | 3.18 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.06527 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 26454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26454 -438.76096 -438.76096 -320.67331 -1342.8942 -40.468639 421.34291 -438.76096 0 26500 -438.76287 -438.76287 -33.543118 -18.836787 -25.5751 -56.217466 -438.76287 0 26600 -438.76292 -438.76292 -16.332744 -18.273093 -19.358269 -11.366869 -438.76292 0 26700 -438.76292 -438.76292 0.22399534 0.64939628 -0.33967698 0.36226672 -438.76292 0 26800 -438.76292 -438.76292 -0.41105531 -0.57660563 -0.19906616 -0.45749414 -438.76292 0 26900 -438.76292 -438.76292 -0.0029896839 0.00029555638 -0.014524142 0.0052595342 -438.76292 0 27000 -438.76292 -438.76292 -2.0268927e-05 7.2418792e-05 -0.00033116842 0.00019794284 -438.76292 0 27100 -438.76292 -438.76292 3.0842736e-06 7.3139082e-06 -1.2433233e-05 1.4372146e-05 -438.76292 0 27200 -438.76292 -438.76292 -5.3847666e-09 1.965903e-09 -4.0055005e-08 2.1934802e-08 -438.76292 0 27300 -438.76292 -438.76292 3.8815341e-08 6.2693285e-08 1.4421176e-08 3.9331562e-08 -438.76292 0 27301 -438.76292 -438.76292 -1.4693666e-08 1.1249626e-08 -3.912321e-08 -1.6207413e-08 -438.76292 0 Loop time of 0.929412 on 1 procs for 847 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.760960419 -438.762919182 -438.762919182 Force two-norm initial, final = 1.73789 5.4554e-11 Force max component initial, final = 1.65432 4.81634e-11 Final line search alpha, max atom move = 1 4.81634e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75759 | 0.75759 | 0.75759 | 0.0 | 81.51 Neigh | 0.089477 | 0.089477 | 0.089477 | 0.0 | 9.63 Comm | 0.01735 | 0.01735 | 0.01735 | 0.0 | 1.87 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.06397 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 27301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27301 -438.64431 -438.64431 -121.16946 -1009.7467 -7.0838048 653.32212 -438.64431 0 27400 -438.64699 -438.64699 0.99949956 -0.21691958 -0.68360935 3.8990276 -438.64699 0 27500 -438.64701 -438.64701 1.9632304 0.86059347 3.4042217 1.6248761 -438.64701 0 27600 -438.64701 -438.64701 0.10937708 -0.10812183 0.052313544 0.38393952 -438.64701 0 27700 -438.64702 -438.64702 0.16064479 0.15360527 0.15536819 0.17296092 -438.64702 0 27800 -438.64702 -438.64702 0.0013304233 0.00083717936 0.0052697043 -0.0021156138 -438.64702 0 27900 -438.64702 -438.64702 0.0020663589 0.0013782675 -0.0068849466 0.011705756 -438.64702 0 28000 -438.64702 -438.64702 9.2184117e-06 6.6609216e-06 4.1647421e-05 -2.0653108e-05 -438.64702 0 28100 -438.64702 -438.64702 -1.1906839e-08 -6.8060186e-08 1.1884538e-08 2.0455131e-08 -438.64702 0 28200 -438.64702 -438.64702 9.8973732e-10 8.115515e-10 1.0565137e-09 1.1011467e-09 -438.64702 0 28227 -438.64702 -438.64702 -3.1614212e-09 3.9080271e-10 -5.6012942e-09 -4.273772e-09 -438.64702 0 Loop time of 0.984006 on 1 procs for 926 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 = -438.644312653 -438.647015015 -438.647015015 Force two-norm initial, final = 1.49178 8.8003e-12 Force max component initial, final = 1.24366 6.89596e-12 Final line search alpha, max atom move = 1 6.89596e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75036 | 0.75036 | 0.75036 | 0.0 | 76.26 Neigh | 0.065031 | 0.065031 | 0.065031 | 0.0 | 6.61 Comm | 0.060735 | 0.060735 | 0.060735 | 0.0 | 6.17 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.09 Other | | 0.1067 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 126 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 : 28227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28227 -438.5438 -438.5438 78.223134 -636.21079 36.226956 834.65324 -438.5438 0 28300 -438.54719 -438.54719 -8.757615 -8.0361579 -2.2745458 -15.962141 -438.54719 0 28400 -438.5473 -438.5473 0.016095317 0.32452931 0.20087899 -0.47712234 -438.5473 0 28500 -438.54731 -438.54731 0.20216555 1.4317739 -1.9220925 1.0968153 -438.54731 0 28600 -438.54731 -438.54731 -0.0058339284 0.0088638154 -0.13082838 0.10446278 -438.54731 0 28700 -438.54731 -438.54731 0.073021354 0.25074607 -0.017637889 -0.014044115 -438.54731 0 28800 -438.54731 -438.54731 -0.00037850458 0.0061563059 -0.0090388662 0.0017470466 -438.54731 0 28900 -438.54731 -438.54731 -2.9416168e-05 -2.8372135e-05 -2.4431895e-05 -3.5444473e-05 -438.54731 0 29000 -438.54731 -438.54731 1.1302117e-07 1.1981532e-07 9.1898093e-08 1.2735011e-07 -438.54731 0 29100 -438.54731 -438.54731 2.3641969e-08 -9.1227295e-09 3.2444652e-08 4.7603985e-08 -438.54731 0 29200 -438.54731 -438.54731 -7.1524729e-09 -1.933042e-09 -8.1089159e-09 -1.1415461e-08 -438.54731 0 29212 -438.54731 -438.54731 -1.693087e-09 -1.6049388e-09 -1.5987866e-09 -1.8755354e-09 -438.54731 0 Loop time of 1.08137 on 1 procs for 985 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.543798823 -438.547307749 -438.547307749 Force two-norm initial, final = 1.31344 3.81462e-12 Force max component initial, final = 1.02794 2.30883e-12 Final line search alpha, max atom move = 1 2.30883e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82538 | 0.82538 | 0.82538 | 0.0 | 76.33 Neigh | 0.1253 | 0.1253 | 0.1253 | 0.0 | 11.59 Comm | 0.031736 | 0.031736 | 0.031736 | 0.0 | 2.93 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.08 Other | | 0.0978 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 162 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 : 29212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29212 -438.46458 -438.46458 191.85664 -379.77617 65.814715 889.53138 -438.46458 0 29300 -438.4682 -438.4682 -4.8597196 -6.0395082 -5.284824 -3.2548266 -438.4682 0 29400 -438.46827 -438.46827 1.7174089 1.676405 2.1016792 1.3741424 -438.46827 0 29500 -438.46827 -438.46827 0.60876304 0.10146327 0.47363917 1.2511867 -438.46827 0 29600 -438.46827 -438.46827 0.031723393 0.04107634 -0.066197483 0.12029132 -438.46827 0 29700 -438.46827 -438.46827 0.035769704 -0.058940188 0.092275613 0.073973686 -438.46827 0 29800 -438.46827 -438.46827 0.075423204 0.12480938 0.13585684 -0.034396606 -438.46827 0 29900 -438.46827 -438.46827 0.019076136 0.039469528 -0.0022264955 0.019985376 -438.46827 0 29964 -438.46827 -438.46827 0.014103972 -0.017663658 0.026238983 0.033736591 -438.46827 0 Loop time of 0.89711 on 1 procs for 752 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 = -438.464579498 -438.468271162 -438.468271162 Force two-norm initial, final = 1.21956 5.75329e-05 Force max component initial, final = 1.0956 4.15398e-05 Final line search alpha, max atom move = 1 4.15398e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74393 | 0.74393 | 0.74393 | 0.0 | 82.93 Neigh | 0.046492 | 0.046492 | 0.046492 | 0.0 | 5.18 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 1.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.08822 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 126 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 : 29964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29964 -438.40658 -438.40658 224.71321 -233.40235 76.154167 831.38781 -438.40658 0 30000 -438.40948 -438.40948 -12.35268 -14.209058 -9.4522926 -13.39669 -438.40948 0 30100 -438.40966 -438.40966 14.128276 1.3703861 18.801166 22.213276 -438.40966 0 30200 -438.40968 -438.40968 -7.211957 -9.4401049 -5.8538239 -6.3419422 -438.40968 0 30300 -438.40969 -438.40969 -0.17751633 -0.15842657 -0.23920735 -0.13491508 -438.40969 0 30400 -438.40969 -438.40969 -0.096285071 -0.064389748 -0.044117255 -0.18034821 -438.40969 0 30500 -438.40969 -438.40969 -0.016072529 -0.009093763 0.012860996 -0.051984819 -438.40969 0 30600 -438.40969 -438.40969 -0.050260919 -0.074178857 -0.0585313 -0.0180726 -438.40969 0 30700 -438.40969 -438.40969 -0.10248903 -0.094984162 -0.12584463 -0.086638295 -438.40969 0 30800 -438.40969 -438.40969 0.0031328896 0.0033698079 0.0037526397 0.0022762213 -438.40969 0 30900 -438.40969 -438.40969 3.4816723e-06 1.2925868e-05 0.00013570106 -0.00013818191 -438.40969 0 31000 -438.40969 -438.40969 -8.3515234e-08 -2.8989983e-06 3.0414495e-06 -3.929969e-07 -438.40969 0 31100 -438.40969 -438.40969 4.7231801e-08 9.8075661e-09 1.1901362e-07 1.2874215e-08 -438.40969 0 31200 -438.40969 -438.40969 4.1851235e-10 4.7191308e-09 -5.9731963e-10 -2.8662741e-09 -438.40969 0 31236 -438.40969 -438.40969 3.306272e-09 5.5841167e-09 2.8364332e-09 1.4982662e-09 -438.40969 0 Loop time of 1.48773 on 1 procs for 1272 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 = -438.406576252 -438.409688741 -438.409688741 Force two-norm initial, final = 1.09336 8.5307e-12 Force max component initial, final = 1.02413 6.88183e-12 Final line search alpha, max atom move = 1 6.88183e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 75.54 Neigh | 0.083744 | 0.083744 | 0.083744 | 0.0 | 5.63 Comm | 0.03531 | 0.03531 | 0.03531 | 0.0 | 2.37 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.03 Modify | 0.021489 | 0.021489 | 0.021489 | 0.0 | 1.44 Other | | 0.223 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 159 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 : 31236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31236 -438.36622 -438.36622 224.71515 -120.56876 73.67901 721.03519 -438.36622 0 31300 -438.36842 -438.36842 -4.0028385 -3.2850521 -1.1190564 -7.6044069 -438.36842 0 31400 -438.36847 -438.36847 -4.0704359 1.5413533 15.564523 -29.317184 -438.36847 0 31500 -438.36849 -438.36849 0.1563405 0.21207965 0.38717754 -0.13023568 -438.36849 0 31600 -438.36849 -438.36849 -0.035113901 -0.29053714 0.17188878 0.013306656 -438.36849 0 31700 -438.36849 -438.36849 -0.24640082 -0.18380794 -0.16833224 -0.38706229 -438.36849 0 31800 -438.36849 -438.36849 0.0048219875 -0.00050398473 0.010790848 0.0041790988 -438.36849 0 31900 -438.36849 -438.36849 0.0036345089 -0.002317759 0.0067159826 0.0065053031 -438.36849 0 32000 -438.36849 -438.36849 9.1234064e-05 0.00035799819 0.00030236631 -0.00038666231 -438.36849 0 32100 -438.36849 -438.36849 -9.5381385e-08 -1.0411218e-07 -9.1038648e-08 -9.0993324e-08 -438.36849 0 32113 -438.36849 -438.36849 -1.800135e-08 -2.8021885e-08 -1.7166024e-08 -8.8161409e-09 -438.36849 0 Loop time of 1.07959 on 1 procs for 877 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 = -438.366219663 -438.368487648 -438.368487648 Force two-norm initial, final = 0.928155 5.83525e-11 Force max component initial, final = 0.888334 3.45352e-11 Final line search alpha, max atom move = 1 3.45352e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77778 | 0.77778 | 0.77778 | 0.0 | 72.04 Neigh | 0.10813 | 0.10813 | 0.10813 | 0.0 | 10.02 Comm | 0.077007 | 0.077007 | 0.077007 | 0.0 | 7.13 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.03 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.09 Other | | 0.1154 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 180 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 : 32113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32113 -438.33931 -438.33931 214.70211 -25.947903 70.207489 599.84673 -438.33931 0 32200 -438.34083 -438.34083 -13.843166 -3.6959341 -1.286518 -36.547046 -438.34083 0 32300 -438.34086 -438.34086 3.9557945 -0.27981116 6.5038144 5.6433803 -438.34086 0 32400 -438.34086 -438.34086 1.8626981 1.6834997 2.2270187 1.6775758 -438.34086 0 32500 -438.34086 -438.34086 -0.070330699 -0.46466991 0.092779912 0.1608979 -438.34086 0 32600 -438.34086 -438.34086 0.042530313 0.091211307 -0.017407462 0.053787094 -438.34086 0 32700 -438.34086 -438.34086 0.0014924512 0.0024470325 0.00017311909 0.0018572021 -438.34086 0 32800 -438.34086 -438.34086 0.00011437591 -0.00048861324 7.5601238e-05 0.00075613973 -438.34086 0 32900 -438.34086 -438.34086 2.7508141e-08 -6.4275775e-07 9.5702289e-07 -2.3174072e-07 -438.34086 0 33000 -438.34086 -438.34086 -2.2771529e-08 -1.3905474e-08 -2.6577165e-08 -2.7831948e-08 -438.34086 0 33053 -438.34086 -438.34086 4.5751768e-09 9.1091698e-09 3.7765914e-09 8.3976918e-10 -438.34086 0 Loop time of 1.12934 on 1 procs for 940 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.33931405 -438.340862894 -438.340862894 Force two-norm initial, final = 0.764565 1.31432e-11 Force max component initial, final = 0.739133 1.12269e-11 Final line search alpha, max atom move = 1 1.12269e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90191 | 0.90191 | 0.90191 | 0.0 | 79.86 Neigh | 0.06752 | 0.06752 | 0.06752 | 0.0 | 5.98 Comm | 0.030617 | 0.030617 | 0.030617 | 0.0 | 2.71 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.10 Other | | 0.128 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 33053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33053 -438.32255 -438.32255 174.80207 23.016545 57.794131 443.59553 -438.32255 0 33100 -438.32338 -438.32338 15.809842 11.022032 1.8502428 34.55725 -438.32338 0 33200 -438.32343 -438.32343 -0.52764571 -0.42125754 0.25332334 -1.4150029 -438.32343 0 33300 -438.32343 -438.32343 2.9287293 1.7130328 0.92806986 6.1450852 -438.32343 0 33400 -438.32343 -438.32343 0.61358646 -0.56607993 1.5283234 0.87851587 -438.32343 0 33500 -438.32343 -438.32343 -0.12464969 -0.14452178 -0.1236365 -0.10579079 -438.32343 0 33600 -438.32343 -438.32343 0.13546112 0.14490791 0.23209121 0.029384238 -438.32343 0 33700 -438.32343 -438.32343 -0.00070026907 -0.021935012 0.036571487 -0.016737282 -438.32343 0 33800 -438.32343 -438.32343 0.0066239511 0.0083705891 0.0023350878 0.0091661763 -438.32343 0 33900 -438.32343 -438.32343 -2.392227e-06 -2.0785565e-05 2.8007347e-06 1.0808149e-05 -438.32343 0 34000 -438.32343 -438.32343 -2.265671e-06 -1.7340929e-06 -2.6951972e-06 -2.367723e-06 -438.32343 0 34099 -438.32343 -438.32343 -1.3278529e-08 -1.437789e-07 6.6948286e-08 3.6995026e-08 -438.32343 0 Loop time of 1.26762 on 1 procs for 1046 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 = -438.322553738 -438.323431948 -438.323431948 Force two-norm initial, final = 0.56735 2.11103e-10 Force max component initial, final = 0.546672 1.77214e-10 Final line search alpha, max atom move = 1 1.77214e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97295 | 0.97295 | 0.97295 | 0.0 | 76.75 Neigh | 0.044465 | 0.044465 | 0.044465 | 0.0 | 3.51 Comm | 0.070155 | 0.070155 | 0.070155 | 0.0 | 5.53 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.09 Other | | 0.1786 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 34099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34099 -438.31403 -438.31403 100.41068 22.545026 33.47654 245.21049 -438.31403 0 34100 -438.31404 -438.31404 -93.693777 -142.38867 -131.01803 -7.6746307 -438.31404 0 34200 -438.31434 -438.31434 7.6842236 12.696624 0.58850502 9.7675414 -438.31434 0 34300 -438.31435 -438.31435 -1.6012105 -0.53003593 -1.7576956 -2.5158999 -438.31435 0 34400 -438.31435 -438.31435 -0.082490674 0.018069234 -0.19661794 -0.068923311 -438.31435 0 34500 -438.31435 -438.31435 -0.0011054004 -0.0072202888 -0.0050750703 0.0089791578 -438.31435 0 34510 -438.31435 -438.31435 -0.001392353 0.037871663 -0.0058071894 -0.036241532 -438.31435 0 Loop time of 0.509469 on 1 procs for 411 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.314028 -438.314346587 -438.314346587 Force two-norm initial, final = 0.316262 6.65404e-05 Force max component initial, final = 0.302221 4.66801e-05 Final line search alpha, max atom move = 1 4.66801e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34543 | 0.34543 | 0.34543 | 0.0 | 67.80 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 6.75 Comm | 0.023513 | 0.023513 | 0.023513 | 0.0 | 4.62 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.09 Other | | 0.1056 | | | 20.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 34510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34510 -438.31316 -438.31316 12.49277 2.827946 4.0830682 30.567295 -438.31316 0 34600 -438.31322 -438.31322 -1.6955412 -1.3911872 -2.34338 -1.3520565 -438.31322 0 34700 -438.31322 -438.31322 0.81110061 1.0091482 1.0224702 0.40168346 -438.31322 0 34800 -438.31322 -438.31322 0.14992305 0.207372 0.19401897 0.048378168 -438.31322 0 34900 -438.31322 -438.31322 0.017635018 -0.040120784 0.08993574 0.0030900999 -438.31322 0 35000 -438.31322 -438.31322 0.035409705 0.037406287 0.016529591 0.052293238 -438.31322 0 35100 -438.31322 -438.31322 0.014187639 0.0065270464 0.019377533 0.016658337 -438.31322 0 35200 -438.31322 -438.31322 0.0015996454 0.0015245321 0.0014074952 0.0018669089 -438.31322 0 35300 -438.31322 -438.31322 -0.00070959394 -0.00077930615 -0.0006308693 -0.00071860636 -438.31322 0 35400 -438.31322 -438.31322 -0.00015459358 -0.0001381007 -0.00017597427 -0.00014970576 -438.31322 0 35500 -438.31322 -438.31322 -5.8758416e-07 -7.2804696e-07 -8.1753552e-07 -2.1716998e-07 -438.31322 0 35600 -438.31322 -438.31322 -1.3933482e-08 -5.4855571e-08 6.6671221e-09 6.3880028e-09 -438.31322 0 35633 -438.31322 -438.31322 -1.0150129e-08 -2.7182156e-07 2.1212248e-07 2.9248694e-08 -438.31322 0 Loop time of 1.24315 on 1 procs for 1123 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.313160798 -438.313224988 -438.313224988 Force two-norm initial, final = 0.0518675 4.2845e-10 Force max component initial, final = 0.0376763 3.35042e-10 Final line search alpha, max atom move = 1 3.35042e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 83.08 Neigh | 0.0095131 | 0.0095131 | 0.0095131 | 0.0 | 0.77 Comm | 0.031284 | 0.031284 | 0.031284 | 0.0 | 2.52 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.03 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.10 Other | | 0.168 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 35633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35633 -438.31985 -438.31985 -74.202278 -17.124841 -25.01256 -180.46943 -438.31985 0 35700 -438.32004 -438.32004 -9.5437816 -0.65254506 -4.1105931 -23.868207 -438.32004 0 35800 -438.32005 -438.32005 -0.43034656 -0.66269618 -0.19735395 -0.43098956 -438.32005 0 35900 -438.32005 -438.32005 -0.3682316 0.0015343127 -0.41602769 -0.69020142 -438.32005 0 36000 -438.32005 -438.32005 1.7215978 1.494907 2.0822178 1.5876685 -438.32005 0 36100 -438.32005 -438.32005 -0.051937679 -0.074629028 -0.032033399 -0.049150609 -438.32005 0 36200 -438.32005 -438.32005 -4.7261435e-05 -5.9046719e-05 -1.7840598e-05 -6.4896988e-05 -438.32005 0 36300 -438.32005 -438.32005 -9.9509139e-06 -9.0857449e-06 -9.5015182e-06 -1.1265479e-05 -438.32005 0 36400 -438.32005 -438.32005 2.2875287e-07 2.7110793e-07 2.6272293e-07 1.5242774e-07 -438.32005 0 36500 -438.32005 -438.32005 3.9699275e-08 1.3766347e-07 2.3102627e-08 -4.1668274e-08 -438.32005 0 36600 -438.32005 -438.32005 1.8684983e-09 3.3858108e-10 5.7352003e-09 -4.6828635e-10 -438.32005 0 36620 -438.32005 -438.32005 -7.7066163e-09 -1.7588482e-08 -2.2222818e-08 1.6691451e-08 -438.32005 0 Loop time of 1.14925 on 1 procs for 987 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 = -438.319848815 -438.320051466 -438.320051466 Force two-norm initial, final = 0.23384 4.07002e-11 Force max component initial, final = 0.222443 2.73902e-11 Final line search alpha, max atom move = 1 2.73902e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93683 | 0.93683 | 0.93683 | 0.0 | 81.52 Neigh | 0.065094 | 0.065094 | 0.065094 | 0.0 | 5.66 Comm | 0.037931 | 0.037931 | 0.037931 | 0.0 | 3.30 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.10 Other | | 0.108 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 83 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 : 36620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36620 -438.33433 -438.33433 -150.33529 -25.251159 -50.374735 -375.37999 -438.33433 0 36700 -438.33499 -438.33499 -19.303418 -20.282545 -22.049872 -15.577836 -438.33499 0 36800 -438.33501 -438.33501 1.4622144 1.6132432 2.0334162 0.73998379 -438.33501 0 36900 -438.33501 -438.33501 -0.06614982 0.04247615 -0.11295343 -0.12797218 -438.33501 0 37000 -438.33501 -438.33501 -0.0138012 -0.031361268 -0.040225403 0.030183071 -438.33501 0 37100 -438.33501 -438.33501 -0.0015902223 -0.0065059062 -0.006163798 0.0078990371 -438.33501 0 37200 -438.33501 -438.33501 -0.0005435928 0.00016150097 -0.0007118856 -0.0010803938 -438.33501 0 37300 -438.33501 -438.33501 -0.0053896675 0.0022767329 -0.018219967 -0.00022576845 -438.33501 0 37335 -438.33501 -438.33501 0.0038702756 0.0040962493 0.0037614229 0.0037531545 -438.33501 0 Loop time of 0.855975 on 1 procs for 715 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 = -438.334331528 -438.33500968 -438.33500968 Force two-norm initial, final = 0.480911 8.53451e-06 Force max component initial, final = 0.462664 5.0481e-06 Final line search alpha, max atom move = 1 5.0481e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68894 | 0.68894 | 0.68894 | 0.0 | 80.49 Neigh | 0.074834 | 0.074834 | 0.074834 | 0.0 | 8.74 Comm | 0.016639 | 0.016639 | 0.016639 | 0.0 | 1.94 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.10 Other | | 0.07448 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 88 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 : 37335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37335 -438.35819 -438.35819 -191.3307 14.077382 -63.606595 -524.46287 -438.35819 0 37400 -438.35942 -438.35942 -4.3001383 -7.3581332 -6.1813025 0.63902077 -438.35942 0 37500 -438.35947 -438.35947 -4.5420789 4.1695461 -24.739901 6.9441186 -438.35947 0 37600 -438.35947 -438.35947 -0.53498705 -0.40227656 -0.57092889 -0.63175571 -438.35947 0 37700 -438.35947 -438.35947 -0.0033255748 0.013481773 -0.0040536585 -0.019404838 -438.35947 0 37800 -438.35947 -438.35947 0.099305666 0.086239518 0.13848336 0.073194121 -438.35947 0 37900 -438.35947 -438.35947 0.0034516616 -0.020384497 0.021491945 0.0092475375 -438.35947 0 38000 -438.35947 -438.35947 -0.00091202306 0.019430952 -0.00068806992 -0.021478951 -438.35947 0 38100 -438.35947 -438.35947 -0.0026284162 -0.004879713 0.002631118 -0.0056366536 -438.35947 0 38171 -438.35947 -438.35947 0.00027876646 0.00062305173 0.00010952083 0.00010372684 -438.35947 0 Loop time of 1.00997 on 1 procs for 836 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 = -438.358194194 -438.359472086 -438.359472086 Force two-norm initial, final = 0.668281 8.15885e-07 Force max component initial, final = 0.646351 7.67696e-07 Final line search alpha, max atom move = 1 7.67696e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72016 | 0.72016 | 0.72016 | 0.0 | 71.31 Neigh | 0.092721 | 0.092721 | 0.092721 | 0.0 | 9.18 Comm | 0.052192 | 0.052192 | 0.052192 | 0.0 | 5.17 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.09 Other | | 0.1437 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 152 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 : 38171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38171 -438.39456 -438.39456 -197.48543 103.96629 -66.083728 -630.33884 -438.39456 0 38200 -438.39628 -438.39628 -18.213537 -14.653793 -21.321136 -18.665682 -438.39628 0 38300 -438.39642 -438.39642 -3.8882991 -5.2179834 -10.875972 4.4290582 -438.39642 0 38400 -438.39645 -438.39645 -6.7943554 0.42668609 -10.654299 -10.155453 -438.39645 0 38500 -438.39646 -438.39646 0.42782843 0.25159444 0.10257648 0.92931436 -438.39646 0 38600 -438.39646 -438.39646 -0.23045443 -0.15112466 -0.23232559 -0.30791305 -438.39646 0 38700 -438.39646 -438.39646 -0.10241733 -0.18263823 -0.11852059 -0.0060931874 -438.39646 0 38800 -438.39646 -438.39646 -0.043773572 -0.086742978 -0.012260995 -0.032316742 -438.39646 0 38900 -438.39646 -438.39646 -0.0015315799 0.0062754224 -0.0087147794 -0.0021553827 -438.39646 0 39000 -438.39646 -438.39646 0.0088407995 0.0053191951 0.011617628 0.0095855752 -438.39646 0 39100 -438.39646 -438.39646 -1.9703296e-06 2.7142107e-06 -8.8682831e-06 2.4308355e-07 -438.39646 0 39200 -438.39646 -438.39646 -1.7357661e-08 1.0078121e-07 5.2263327e-08 -2.0511752e-07 -438.39646 0 39300 -438.39646 -438.39646 -6.9377087e-09 -2.3054676e-08 -1.3332433e-08 1.5573983e-08 -438.39646 0 39320 -438.39646 -438.39646 -4.9364445e-09 -4.3960821e-09 -5.4626968e-09 -4.9505547e-09 -438.39646 0 Loop time of 1.41583 on 1 procs for 1149 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.394556354 -438.396455634 -438.396455634 Force two-norm initial, final = 0.810952 1.13823e-11 Force max component initial, final = 0.776735 6.73078e-12 Final line search alpha, max atom move = 1 6.73078e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 76.68 Neigh | 0.089527 | 0.089527 | 0.089527 | 0.0 | 6.32 Comm | 0.038089 | 0.038089 | 0.038089 | 0.0 | 2.69 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.03 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.09 Other | | 0.201 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 39320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39320 -438.44715 -438.44715 -191.24524 214.75057 -66.971567 -721.51472 -438.44715 0 39400 -438.44971 -438.44971 -76.104448 -119.50506 -38.689545 -70.118738 -438.44971 0 39500 -438.44976 -438.44976 -17.969394 -17.045093 -23.818232 -13.044856 -438.44976 0 39600 -438.44977 -438.44977 -0.033038951 -0.050072931 -0.055158079 0.0061141565 -438.44977 0 39700 -438.44977 -438.44977 0.0047675779 0.025688935 -0.0041862369 -0.0071999646 -438.44977 0 39800 -438.44977 -438.44977 0.0019795807 -0.020001729 0.010302987 0.015637485 -438.44977 0 39900 -438.44977 -438.44977 0.00052213349 0.0011335261 -0.00012999205 0.00056286646 -438.44977 0 40000 -438.44977 -438.44977 0.0052334357 0.0060141196 0.006622631 0.0030635566 -438.44977 0 40100 -438.44977 -438.44977 5.9223311e-07 1.029018e-06 2.6232425e-07 4.8535707e-07 -438.44977 0 40200 -438.44977 -438.44977 -2.6220802e-09 -6.8068245e-09 -3.5660109e-10 -7.0281492e-10 -438.44977 0 40290 -438.44977 -438.44977 3.2459388e-09 -1.6356786e-09 6.8721131e-09 4.5013818e-09 -438.44977 0 Loop time of 1.15033 on 1 procs for 970 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 = -438.447151856 -438.449765618 -438.449765618 Force two-norm initial, final = 0.952426 1.03498e-11 Force max component initial, final = 0.888962 8.46639e-12 Final line search alpha, max atom move = 1 8.46639e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92686 | 0.92686 | 0.92686 | 0.0 | 80.57 Neigh | 0.083104 | 0.083104 | 0.083104 | 0.0 | 7.22 Comm | 0.023233 | 0.023233 | 0.023233 | 0.0 | 2.02 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.10 Other | | 0.1158 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 40290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40290 -438.51963 -438.51963 -166.28486 348.78407 -62.796388 -784.84227 -438.51963 0 40300 -438.52152 -438.52152 529.68336 346.93022 305.05952 937.06034 -438.52152 0 40400 -438.52283 -438.52283 6.8853275 9.4117784 -2.2265508 13.470755 -438.52283 0 40500 -438.52287 -438.52287 1.8894602 1.0127998 -0.12565901 4.7812399 -438.52287 0 40600 -438.52287 -438.52287 -0.70839337 -1.7131209 -0.58439755 0.17233834 -438.52287 0 40700 -438.52287 -438.52287 -0.0022863849 -0.16933262 0.04341441 0.11905905 -438.52287 0 40800 -438.52287 -438.52287 0.089142748 0.050987728 0.11431873 0.10212179 -438.52287 0 40900 -438.52287 -438.52287 0.0051970392 -0.01667597 0.016150683 0.016116404 -438.52287 0 41000 -438.52287 -438.52287 0.0040240009 0.0036214121 0.0047142108 0.0037363797 -438.52287 0 41100 -438.52287 -438.52287 5.9761489e-06 5.7025993e-05 2.691459e-05 -6.6012137e-05 -438.52287 0 41200 -438.52287 -438.52287 -5.0763097e-09 -6.5078141e-07 -3.6388538e-07 9.9943786e-07 -438.52287 0 41300 -438.52287 -438.52287 5.2871341e-08 3.4664324e-08 7.716033e-08 4.678937e-08 -438.52287 0 41400 -438.52287 -438.52287 -3.0588597e-09 -1.5017e-09 -5.9736323e-09 -1.7012469e-09 -438.52287 0 41500 -438.52287 -438.52287 5.0379441e-09 3.8986037e-09 9.355187e-09 1.8600414e-09 -438.52287 0 41508 -438.52287 -438.52287 -2.9620373e-09 -6.4672688e-09 -2.1944912e-09 -2.2435197e-10 -438.52287 0 Loop time of 1.45229 on 1 procs for 1218 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 = -438.519626759 -438.522869251 -438.522869251 Force two-norm initial, final = 1.08238 8.95371e-12 Force max component initial, final = 0.96684 7.96265e-12 Final line search alpha, max atom move = 1 7.96265e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1003 | 1.1003 | 1.1003 | 0.0 | 75.76 Neigh | 0.076698 | 0.076698 | 0.076698 | 0.0 | 5.28 Comm | 0.052349 | 0.052349 | 0.052349 | 0.0 | 3.60 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.02 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.09 Other | | 0.2212 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 130 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 : 41508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41508 -438.61376 -438.61376 -88.676201 551.2508 -42.488293 -774.79111 -438.61376 0 41600 -438.61701 -438.61701 -16.613275 -93.07109 -46.225123 89.456387 -438.61701 0 41700 -438.61707 -438.61707 10.670431 8.5542283 4.9784845 18.478579 -438.61707 0 41800 -438.6171 -438.6171 -6.6480947 -2.9713277 -5.7368475 -11.236109 -438.6171 0 41900 -438.6171 -438.6171 1.0217915 1.7866942 -2.248715 3.5273954 -438.6171 0 42000 -438.6171 -438.6171 -0.012906925 0.0086873266 -0.010107609 -0.037300494 -438.6171 0 42100 -438.6171 -438.6171 -0.00063780813 -0.00093742717 0.00012188994 -0.0010978872 -438.6171 0 42200 -438.6171 -438.6171 -2.1583853e-05 3.9214137e-06 4.3451533e-05 -0.00011212451 -438.6171 0 42300 -438.6171 -438.6171 -4.9193075e-09 -4.7445154e-08 -2.4875492e-08 5.7562723e-08 -438.6171 0 42383 -438.6171 -438.6171 1.3311846e-08 1.4996256e-08 9.4594679e-09 1.5479815e-08 -438.6171 0 Loop time of 1.04736 on 1 procs for 875 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 = -438.613758552 -438.617100789 -438.617100789 Force two-norm initial, final = 1.19064 2.94009e-11 Force max component initial, final = 0.954317 1.90742e-11 Final line search alpha, max atom move = 1 1.90742e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74298 | 0.74298 | 0.74298 | 0.0 | 70.94 Neigh | 0.085416 | 0.085416 | 0.085416 | 0.0 | 8.16 Comm | 0.067015 | 0.067015 | 0.067015 | 0.0 | 6.40 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.1507 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 42383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42383 -438.7265 -438.7265 76.906107 887.92769 -3.9958609 -653.21351 -438.7265 0 42400 -438.72866 -438.72866 98.593082 146.97747 2.9171911 145.88458 -438.72866 0 42500 -438.72922 -438.72922 -6.8582322 -3.8365772 -11.455351 -5.2827688 -438.72922 0 42600 -438.72926 -438.72926 13.652752 4.4866132 -21.911317 58.382959 -438.72926 0 42700 -438.72927 -438.72927 0.20212042 0.31532053 -0.50414649 0.79518723 -438.72927 0 42800 -438.72927 -438.72927 -0.11499868 -0.1041288 -0.055151275 -0.18571596 -438.72927 0 42900 -438.72927 -438.72927 -0.019333349 -0.0062025225 -0.040888834 -0.010908692 -438.72927 0 43000 -438.72927 -438.72927 -0.045735399 -0.083375603 -0.099108281 0.045277687 -438.72927 0 43100 -438.72927 -438.72927 -0.015604558 -0.014815758 -0.015011027 -0.016986889 -438.72927 0 43163 -438.72927 -438.72927 0.00028448753 0.0014535366 0.0023282871 -0.0029283612 -438.72927 0 Loop time of 0.928352 on 1 procs for 780 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 = -438.726496722 -438.729269359 -438.729269359 Force two-norm initial, final = 1.36804 5.08375e-06 Force max component initial, final = 1.09356 3.60867e-06 Final line search alpha, max atom move = 1 3.60867e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66043 | 0.66043 | 0.66043 | 0.0 | 71.14 Neigh | 0.062798 | 0.062798 | 0.062798 | 0.0 | 6.76 Comm | 0.076147 | 0.076147 | 0.076147 | 0.0 | 8.20 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.09 Other | | 0.128 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 169 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 : 43163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43163 -438.85125 -438.85125 294.8343 1295.4298 39.175316 -450.1022 -438.85125 0 43200 -438.85325 -438.85325 65.346458 79.972687 106.48798 9.5787097 -438.85325 0 43300 -438.85334 -438.85334 22.444091 28.351302 16.937086 22.043885 -438.85334 0 43400 -438.85335 -438.85335 1.5378099 4.3300239 4.0876309 -3.8042251 -438.85335 0 43500 -438.85335 -438.85335 0.14812506 -0.051787003 0.52377216 -0.027609985 -438.85335 0 43600 -438.85336 -438.85336 0.02029306 0.010053024 0.062688115 -0.01186196 -438.85336 0 43700 -438.85336 -438.85336 -0.11493776 -0.11849629 -0.12025039 -0.10606658 -438.85336 0 43800 -438.85336 -438.85336 -0.0031640359 0.00021420188 -0.017823232 0.008116922 -438.85336 0 43900 -438.85336 -438.85336 -0.027105698 -0.021029726 -0.030347317 -0.02994005 -438.85336 0 44000 -438.85336 -438.85336 0.00025746117 0.00080660635 5.1407805e-05 -8.5630661e-05 -438.85336 0 44100 -438.85336 -438.85336 4.5123602e-06 1.1203111e-06 -1.1736648e-05 2.4153417e-05 -438.85336 0 44200 -438.85336 -438.85336 2.2695011e-09 1.4334735e-08 3.3457766e-08 -4.0983998e-08 -438.85336 0 44236 -438.85336 -438.85336 -1.7547121e-08 -1.3912381e-07 7.3380394e-08 1.3102051e-08 -438.85336 0 Loop time of 1.29187 on 1 procs for 1073 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 = -438.851249774 -438.85335674 -438.85335674 Force two-norm initial, final = 1.6931 1.95311e-10 Force max component initial, final = 1.59545 1.71159e-10 Final line search alpha, max atom move = 1 1.71159e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0255 | 1.0255 | 1.0255 | 0.0 | 79.38 Neigh | 0.062887 | 0.062887 | 0.062887 | 0.0 | 4.87 Comm | 0.061222 | 0.061222 | 0.061222 | 0.0 | 4.74 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.03 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.10 Other | | 0.1406 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 156 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 : 44236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44236 -438.97571 -438.97571 217.25964 1106.139 8.84899 -463.20907 -438.97571 0 44300 -438.97779 -438.97779 -21.122664 5.4060534 -103.29324 34.519191 -438.97779 0 44400 -438.97785 -438.97785 18.763982 9.6781326 25.082525 21.531287 -438.97785 0 44500 -438.97786 -438.97786 -0.20866549 -0.18491864 -0.24133818 -0.19973964 -438.97786 0 44587 -438.97786 -438.97786 -0.041896363 -0.040377123 -0.043596221 -0.041715746 -438.97786 0 Loop time of 0.452292 on 1 procs for 351 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 = -438.975711923 -438.977862144 -438.977862144 Force two-norm initial, final = 1.48167 9.73418e-05 Force max component initial, final = 1.36256 5.37313e-05 Final line search alpha, max atom move = 1 5.37313e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32488 | 0.32488 | 0.32488 | 0.0 | 71.83 Neigh | 0.080349 | 0.080349 | 0.080349 | 0.0 | 17.76 Comm | 0.010506 | 0.010506 | 0.010506 | 0.0 | 2.32 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.08 Other | | 0.03609 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 44587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44587 -439.08182 -439.08182 -399.83071 -177.81642 -104.59636 -917.07934 -439.08182 0 44600 -439.08658 -439.08658 -537.74204 -600.2108 -715.28573 -297.72959 -439.08658 0 44700 -439.08922 -439.08922 43.212261 43.348387 43.750791 42.537606 -439.08922 0 44800 -439.08938 -439.08938 -21.470213 -21.22385 -53.805445 10.618657 -439.08938 0 44900 -439.08941 -439.08941 2.9195585 2.8975064 3.8873193 1.9738498 -439.08941 0 45000 -439.08942 -439.08942 -0.087989687 -0.62039685 0.28851938 0.067908404 -439.08942 0 45100 -439.08942 -439.08942 -0.2710592 -0.15132849 -0.1643689 -0.49748023 -439.08942 0 45200 -439.08942 -439.08942 -0.0002821614 -0.0010362621 -0.0003208586 0.00051063646 -439.08942 0 45300 -439.08942 -439.08942 1.4859355e-05 1.5190164e-05 8.3044614e-06 2.1083441e-05 -439.08942 0 45400 -439.08942 -439.08942 9.8359035e-08 1.3217403e-07 -1.3008748e-07 2.9299056e-07 -439.08942 0 45493 -439.08942 -439.08942 2.6214314e-08 4.5180992e-08 1.422111e-08 1.924084e-08 -439.08942 0 Loop time of 1.12804 on 1 procs for 906 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 = -439.081823721 -439.089423515 -439.089423515 Force two-norm initial, final = 1.19599 6.34438e-11 Force max component initial, final = 1.12983 5.56342e-11 Final line search alpha, max atom move = 1 5.56342e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87106 | 0.87106 | 0.87106 | 0.0 | 77.22 Neigh | 0.12543 | 0.12543 | 0.12543 | 0.0 | 11.12 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 2.10 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.10 Other | | 0.1066 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 236 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 : 45493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45493 -439.17286 -439.17286 -986.66569 -1448.9844 -161.5528 -1349.4598 -439.17286 0 45500 -439.18266 -439.18266 -1870.5633 -2486.5094 -1982.8447 -1142.3357 -439.18266 0 45600 -439.18799 -439.18799 -2.7503089 -1.2519664 -0.55888516 -6.4400753 -439.18799 0 45700 -439.1881 -439.1881 -43.364737 -33.101148 -16.654663 -80.338401 -439.1881 0 45800 -439.18811 -439.18811 0.70010322 3.3463586 -0.18644609 -1.0596029 -439.18811 0 45900 -439.18811 -439.18811 -0.056389935 0.27976073 -0.38222138 -0.066709162 -439.18811 0 46000 -439.18811 -439.18811 0.057019636 -0.12086429 0.17805422 0.11386897 -439.18811 0 46100 -439.18811 -439.18811 0.026568748 0.071567356 0.034167028 -0.02602814 -439.18811 0 46200 -439.18811 -439.18811 0.094537612 0.066691599 0.17481184 0.042109393 -439.18811 0 46300 -439.18811 -439.18811 0.0014734189 0.018306105 -0.012845162 -0.0010406869 -439.18811 0 46400 -439.18811 -439.18811 0.0040632642 0.0037873174 0.0047465975 0.0036558778 -439.18811 0 46500 -439.18811 -439.18811 0.0036944275 0.0048057282 0.0032151755 0.0030623787 -439.18811 0 46600 -439.18811 -439.18811 -1.7119367e-05 -6.101464e-05 1.7063579e-05 -7.4070397e-06 -439.18811 0 46649 -439.18811 -439.18811 -2.2616358e-07 -1.895611e-07 -3.3489248e-07 -1.5403716e-07 -439.18811 0 Loop time of 1.4123 on 1 procs for 1156 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 = -439.172858093 -439.188111143 -439.188111143 Force two-norm initial, final = 2.48413 5.3884e-10 Force max component initial, final = 1.78465 4.11988e-10 Final line search alpha, max atom move = 1 4.11988e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 73.94 Neigh | 0.11729 | 0.11729 | 0.11729 | 0.0 | 8.30 Comm | 0.072975 | 0.072975 | 0.072975 | 0.0 | 5.17 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.09 Other | | 0.1762 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 216 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 : 46649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46649 -439.26139 -439.26139 -1060.7748 -1717.1545 -113.31883 -1351.8509 -439.26139 0 46700 -439.27674 -439.27674 -66.48928 11.081884 -100.91728 -109.63244 -439.27674 0 46800 -439.27743 -439.27743 -32.771521 -25.916066 -6.5652469 -65.833249 -439.27743 0 46900 -439.27756 -439.27756 -0.72541225 -0.57440792 -0.67661002 -0.92521882 -439.27756 0 47000 -439.27756 -439.27756 1.5463077 1.369989 1.7197735 1.5491605 -439.27756 0 47100 -439.27756 -439.27756 -2.3559188 0.015292034 -3.5747976 -3.508251 -439.27756 0 47200 -439.27756 -439.27756 0.11138739 0.10311828 0.13279063 0.098253245 -439.27756 0 47300 -439.27756 -439.27756 0.00048378131 -0.00018034181 -0.001717872 0.0033495577 -439.27756 0 Loop time of 0.882807 on 1 procs for 651 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.261388242 -439.277564935 -439.277564935 Force two-norm initial, final = 2.72989 7.67887e-06 Force max component initial, final = 2.1136 4.1218e-06 Final line search alpha, max atom move = 1 4.1218e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5946 | 0.5946 | 0.5946 | 0.0 | 67.35 Neigh | 0.073647 | 0.073647 | 0.073647 | 0.0 | 8.34 Comm | 0.088387 | 0.088387 | 0.088387 | 0.0 | 10.01 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.08 Other | | 0.1253 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 231 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 : 47300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47300 -439.33689 -439.33689 -815.35155 -1367.5416 -22.640766 -1055.8723 -439.33689 0 47400 -439.34728 -439.34728 -9.9094796 -5.6349139 -7.5439122 -16.549613 -439.34728 0 47500 -439.34733 -439.34733 -5.5865861 -7.4125659 -3.8050849 -5.5421075 -439.34733 0 47600 -439.34733 -439.34733 -1.0455398 -2.3448592 -0.61683144 -0.17492867 -439.34733 0 47700 -439.34733 -439.34733 -0.2568084 -0.2537569 -0.23359564 -0.28307265 -439.34733 0 47800 -439.34733 -439.34733 0.0081762675 0.0089127129 0.0062750798 0.0093410099 -439.34733 0 47900 -439.34733 -439.34733 0.010720956 0.0081937231 0.01263417 0.011334974 -439.34733 0 47943 -439.34733 -439.34733 -0.0030305912 -0.005637711 -0.0040941015 0.00064003876 -439.34733 0 Loop time of 0.719044 on 1 procs for 643 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 = -439.336892764 -439.347328354 -439.347328354 Force two-norm initial, final = 2.15544 1.25372e-05 Force max component initial, final = 1.68218 6.93725e-06 Final line search alpha, max atom move = 1 6.93725e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54424 | 0.54424 | 0.54424 | 0.0 | 75.69 Neigh | 0.087297 | 0.087297 | 0.087297 | 0.0 | 12.14 Comm | 0.02049 | 0.02049 | 0.02049 | 0.0 | 2.85 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.09 Other | | 0.06623 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 47943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47943 -439.38378 -439.38378 -521.15451 -952.8025 68.443335 -679.10437 -439.38378 0 48000 -439.38865 -439.38865 52.376662 88.692255 95.760767 -27.323036 -439.38865 0 48100 -439.38884 -439.38884 -31.88276 -36.172443 -18.369974 -41.105862 -439.38884 0 48200 -439.38887 -439.38887 1.6425255 3.0194448 3.1690503 -1.2609185 -439.38887 0 48300 -439.38887 -439.38887 -0.025415973 0.505226 -0.44978733 -0.13168658 -439.38887 0 48400 -439.38887 -439.38887 0.0031895411 0.11545671 -0.10825848 0.0023703891 -439.38887 0 48500 -439.38887 -439.38887 -0.017601828 -0.015450999 -0.043311239 0.0059567549 -439.38887 0 48600 -439.38887 -439.38887 -0.012504506 0.00083654427 -0.018603169 -0.019746893 -439.38887 0 48700 -439.38887 -439.38887 -0.00013312262 -0.0018477391 0.00030909981 0.0011392714 -439.38887 0 48800 -439.38887 -439.38887 -1.2893982e-06 -5.410605e-06 5.3779138e-06 -3.8355035e-06 -439.38887 0 48900 -439.38887 -439.38887 1.341093e-08 -7.5437043e-08 6.7849829e-08 4.7820004e-08 -439.38887 0 49000 -439.38887 -439.38887 3.5009546e-10 1.3041015e-08 -7.8062577e-09 -4.1844714e-09 -439.38887 0 49051 -439.38887 -439.38887 -4.3217295e-09 -5.92935e-09 6.0642095e-09 -1.3100048e-08 -439.38887 0 Loop time of 1.31011 on 1 procs for 1108 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 = -439.383783864 -439.388872307 -439.388872307 Force two-norm initial, final = 1.46169 1.97287e-11 Force max component initial, final = 1.17146 1.61053e-11 Final line search alpha, max atom move = 1 1.61053e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 76.47 Neigh | 0.15676 | 0.15676 | 0.15676 | 0.0 | 11.97 Comm | 0.039777 | 0.039777 | 0.039777 | 0.0 | 3.04 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.10 Other | | 0.1102 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 49051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49051 -439.40052 -439.40052 -183.27777 -488.26599 169.76767 -231.335 -439.40052 0 49100 -439.4019 -439.4019 23.462021 44.904262 32.200147 -6.7183456 -439.4019 0 49200 -439.40194 -439.40194 5.4973064 3.9703668 8.0423615 4.4791908 -439.40194 0 49300 -439.40196 -439.40196 -0.029356998 -0.31030409 -0.38083819 0.60307128 -439.40196 0 49400 -439.40196 -439.40196 0.20205836 0.085907281 0.38762102 0.13264678 -439.40196 0 49500 -439.40196 -439.40196 -0.20847792 -0.18683231 -0.2772989 -0.16130255 -439.40196 0 49600 -439.40196 -439.40196 -0.0041255193 -0.016840323 -0.0060642851 0.01052805 -439.40196 0 49700 -439.40196 -439.40196 0.00021934641 -0.0018606724 0.00010388826 0.0024148234 -439.40196 0 49800 -439.40196 -439.40196 0.00017231289 0.00027922916 9.2801842e-05 0.00014490768 -439.40196 0 49900 -439.40196 -439.40196 -2.745025e-07 -5.0461145e-07 9.3373378e-06 -9.6562339e-06 -439.40196 0 Loop time of 0.963097 on 1 procs for 849 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 = -439.4005172 -439.401959887 -439.401959887 Force two-norm initial, final = 0.706955 1.65677e-08 Force max component initial, final = 0.600136 1.18683e-08 Final line search alpha, max atom move = 1 1.18683e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6889 | 0.6889 | 0.6889 | 0.0 | 71.53 Neigh | 0.070665 | 0.070665 | 0.070665 | 0.0 | 7.34 Comm | 0.054742 | 0.054742 | 0.054742 | 0.0 | 5.68 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.03 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.10 Other | | 0.1476 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 49900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49900 -439.39798 -439.39798 63.375665 28.595852 73.775369 87.755772 -439.39798 0 50000 -439.39806 -439.39806 -2.0825615 -0.44422643 -3.7130615 -2.0903965 -439.39806 0 50100 -439.39807 -439.39807 0.034995178 -0.087720269 0.033124017 0.15958179 -439.39807 0 50200 -439.39807 -439.39807 0.087958247 0.16939137 -0.075021904 0.16950528 -439.39807 0 50286 -439.39807 -439.39807 0.0023037721 0.0089752935 0.0091313982 -0.011195375 -439.39807 0 Loop time of 0.428344 on 1 procs for 386 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.3979812 -439.398065685 -439.398065685 Force two-norm initial, final = 0.149191 2.18987e-05 Force max component initial, final = 0.107851 1.3759e-05 Final line search alpha, max atom move = 1 1.3759e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35194 | 0.35194 | 0.35194 | 0.0 | 82.16 Neigh | 0.030609 | 0.030609 | 0.030609 | 0.0 | 7.15 Comm | 0.01817 | 0.01817 | 0.01817 | 0.0 | 4.24 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.11 Other | | 0.027 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 50286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50286 -439.38512 -439.38512 165.12129 -122.25306 382.49625 235.12068 -439.38512 0 50300 -439.38568 -439.38568 22.242172 22.235506 29.292077 15.198934 -439.38568 0 50400 -439.38579 -439.38579 -1.3360151 -2.2339528 -2.6164982 0.84240555 -439.38579 0 50500 -439.3858 -439.3858 0.62414098 0.48569851 0.39400306 0.99272138 -439.3858 0 50600 -439.3858 -439.3858 1.7099584 2.4506686 1.9564294 0.72277721 -439.3858 0 50700 -439.3858 -439.3858 0.25942871 0.39245247 0.13653027 0.24930338 -439.3858 0 50800 -439.3858 -439.3858 0.011714022 -0.0051286809 0.0007703999 0.039500347 -439.3858 0 50900 -439.3858 -439.3858 0.013888519 0.050586825 0.027663944 -0.036585212 -439.3858 0 51000 -439.3858 -439.3858 -0.0036651839 0.0070626415 -0.0058920249 -0.012166168 -439.3858 0 51100 -439.3858 -439.3858 -0.00021153233 9.0895155e-05 1.1108896e-05 -0.00073660104 -439.3858 0 51200 -439.3858 -439.3858 -3.381086e-07 -1.0737668e-06 -8.8895941e-07 9.4840039e-07 -439.3858 0 51300 -439.3858 -439.3858 2.0795774e-07 1.2191279e-07 2.170893e-07 2.8487114e-07 -439.3858 0 51400 -439.3858 -439.3858 -4.9234967e-09 -7.6467484e-09 -2.961164e-09 -4.1625776e-09 -439.3858 0 51449 -439.3858 -439.3858 7.438977e-10 -1.4496055e-09 2.5561923e-10 3.4256793e-09 -439.3858 0 Loop time of 1.2768 on 1 procs for 1163 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 = -439.385119439 -439.38579601 -439.38579601 Force two-norm initial, final = 0.578909 6.49412e-12 Force max component initial, final = 0.470099 4.21027e-12 Final line search alpha, max atom move = 1 4.21027e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 81.36 Neigh | 0.05571 | 0.05571 | 0.05571 | 0.0 | 4.36 Comm | 0.055655 | 0.055655 | 0.055655 | 0.0 | 4.36 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.03 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.10 Other | | 0.1249 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 51449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51449 -439.35121 -439.35121 366.72164 44.99212 561.96108 493.21172 -439.35121 0 51500 -439.35285 -439.35285 0.33517114 3.100457 2.6183248 -4.7132684 -439.35285 0 51600 -439.3529 -439.3529 -1.759518 -1.1401253 -2.3622125 -1.776216 -439.3529 0 51700 -439.35291 -439.35291 -0.13316305 -0.90887909 -0.0073390649 0.51672899 -439.35291 0 51800 -439.35291 -439.35291 -0.14920302 -0.17193893 -0.047597117 -0.228073 -439.35291 0 51900 -439.35291 -439.35291 0.0048150313 0.0047355695 0.0039020445 0.00580748 -439.35291 0 51951 -439.35291 -439.35291 -0.00050238308 0.0010421819 -0.0012734651 -0.0012758661 -439.35291 0 Loop time of 0.679378 on 1 procs for 502 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 = -439.351210692 -439.352913541 -439.352913541 Force two-norm initial, final = 0.933541 2.58518e-06 Force max component initial, final = 0.690727 1.56829e-06 Final line search alpha, max atom move = 1 1.56829e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45377 | 0.45377 | 0.45377 | 0.0 | 66.79 Neigh | 0.11043 | 0.11043 | 0.11043 | 0.0 | 16.25 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 6.34 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.10 Other | | 0.0712 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 51951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51951 -439.29894 -439.29894 531.95361 173.2449 735.20392 687.41201 -439.29894 0 52000 -439.30172 -439.30172 8.4437106 23.116254 17.318598 -15.10372 -439.30172 0 52100 -439.30187 -439.30187 -0.5566703 -2.5501906 -0.61949668 1.4996764 -439.30187 0 52200 -439.30188 -439.30188 -0.01266143 -0.32812967 0.13052826 0.15961712 -439.30188 0 52300 -439.30188 -439.30188 -0.020811848 -0.13209068 0.053678937 0.015976201 -439.30188 0 52400 -439.30188 -439.30188 0.00044340905 0.0031381834 -0.001828068 2.0111738e-05 -439.30188 0 52500 -439.30188 -439.30188 0.00017018691 0.0027468769 -0.0010593317 -0.0011769845 -439.30188 0 52600 -439.30188 -439.30188 0.00073298554 0.0043892771 -0.0003453739 -0.0018449465 -439.30188 0 52700 -439.30188 -439.30188 -1.7580263e-06 -6.1664686e-05 -0.00036606412 0.00042245473 -439.30188 0 52800 -439.30188 -439.30188 -5.6521955e-08 1.4478529e-07 2.2605987e-07 -5.4041102e-07 -439.30188 0 52900 -439.30188 -439.30188 -3.3595475e-08 -7.139919e-08 5.7051291e-09 -3.5092364e-08 -439.30188 0 53000 -439.30188 -439.30188 3.5504766e-09 3.1050541e-09 3.4566923e-09 4.0896833e-09 -439.30188 0 53038 -439.30188 -439.30188 -4.2693727e-10 -2.6120155e-10 1.2307552e-11 -1.0319178e-09 -439.30188 0 Loop time of 0.942263 on 1 procs for 1087 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.298938665 -439.301877782 -439.301877782 Force two-norm initial, final = 1.2725 1.704e-12 Force max component initial, final = 0.903839 1.26875e-12 Final line search alpha, max atom move = 1 1.26875e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72184 | 0.72184 | 0.72184 | 0.0 | 76.61 Neigh | 0.087829 | 0.087829 | 0.087829 | 0.0 | 9.32 Comm | 0.040415 | 0.040415 | 0.040415 | 0.0 | 4.29 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.03 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.14 Other | | 0.09054 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 53038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53038 -439.23274 -439.23274 658.11806 287.22573 873.24627 813.88218 -439.23274 0 53100 -439.23677 -439.23677 1.2918676 1.2338672 0.0016238624 2.6401116 -439.23677 0 53200 -439.23686 -439.23686 1.6987802 2.032661 2.0035338 1.0601457 -439.23686 0 53300 -439.23687 -439.23687 3.2667483 5.718569 1.3828373 2.6988385 -439.23687 0 53400 -439.23687 -439.23687 -0.066552656 -0.058704186 -0.048953974 -0.091999809 -439.23687 0 53500 -439.23687 -439.23687 0.026204271 -0.060314151 0.091901672 0.047025293 -439.23687 0 53600 -439.23687 -439.23687 0.0060841835 0.0095114719 0.0063137709 0.0024273076 -439.23687 0 53700 -439.23687 -439.23687 0.00074367752 -0.00016746075 0.0013262725 0.0010722208 -439.23687 0 53800 -439.23687 -439.23687 5.1895224e-06 -6.9365388e-07 1.0844446e-05 5.4177752e-06 -439.23687 0 53900 -439.23687 -439.23687 -1.9400519e-08 -2.033417e-08 -1.6433835e-08 -2.1433552e-08 -439.23687 0 54000 -439.23687 -439.23687 -9.4158236e-10 -1.4376071e-09 -8.7018698e-10 -5.1695298e-10 -439.23687 0 54020 -439.23687 -439.23687 -1.8522645e-09 -1.6180897e-09 -1.5969454e-09 -2.3417584e-09 -439.23687 0 Loop time of 0.962673 on 1 procs for 982 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 = -439.23273912 -439.236867575 -439.236867575 Force two-norm initial, final = 1.52911 4.16108e-12 Force max component initial, final = 1.07384 2.88023e-12 Final line search alpha, max atom move = 1 2.88023e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75314 | 0.75314 | 0.75314 | 0.0 | 78.23 Neigh | 0.078521 | 0.078521 | 0.078521 | 0.0 | 8.16 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 3.85 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.03 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.10 Other | | 0.0927 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 54020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54020 -439.15975 -439.15975 690.4827 330.07322 909.46826 831.90663 -439.15975 0 54100 -439.16431 -439.16431 36.956478 29.856475 30.202338 50.810622 -439.16431 0 54200 -439.16442 -439.16442 -1.7226535 0.27624003 -0.37012291 -5.0740776 -439.16442 0 54300 -439.16442 -439.16442 -0.12247768 1.2843644 -0.51260423 -1.1391932 -439.16442 0 54400 -439.16442 -439.16442 -0.10286444 -0.16056508 -0.11436667 -0.033661564 -439.16442 0 54446 -439.16442 -439.16442 -0.0082009272 -0.026523545 0.0070620333 -0.0051412701 -439.16442 0 Loop time of 0.437007 on 1 procs for 426 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 = -439.159747725 -439.164421257 -439.164421257 Force two-norm initial, final = 1.58861 5.75014e-05 Force max component initial, final = 1.11879 3.26474e-05 Final line search alpha, max atom move = 1 3.26474e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30405 | 0.30405 | 0.30405 | 0.0 | 69.58 Neigh | 0.074067 | 0.074067 | 0.074067 | 0.0 | 16.95 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 2.34 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.09 Other | | 0.04814 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 139 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 : 54446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54446 -439.09033 -439.09033 606.22988 280.56596 805.05247 733.0712 -439.09033 0 54500 -439.09444 -439.09444 -13.903766 -15.796698 -10.916415 -14.998185 -439.09444 0 54600 -439.09461 -439.09461 1.4825952 -11.797737 8.318291 7.9272315 -439.09461 0 54700 -439.09462 -439.09462 1.2908699 1.6982166 0.67622673 1.4981665 -439.09462 0 54800 -439.09462 -439.09462 -0.043981031 -0.047343524 -0.040392001 -0.044207568 -439.09462 0 54866 -439.09462 -439.09462 0.007970211 0.019314078 0.015919883 -0.011323328 -439.09462 0 Loop time of 0.480031 on 1 procs for 420 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 = -439.090333199 -439.094620875 -439.094620875 Force two-norm initial, final = 1.39989 3.39121e-05 Force max component initial, final = 0.99075 2.37826e-05 Final line search alpha, max atom move = 1 2.37826e-05 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32721 | 0.32721 | 0.32721 | 0.0 | 68.16 Neigh | 0.069664 | 0.069664 | 0.069664 | 0.0 | 14.51 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 2.55 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.10 Other | | 0.07032 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 54866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54866 -439.03808 -439.03808 438.72103 187.86427 581.76055 546.53827 -439.03808 0 54900 -439.0409 -439.0409 33.369535 55.328415 22.56139 22.2188 -439.0409 0 55000 -439.04113 -439.04113 0.81386654 0.78921175 -0.2728842 1.9252721 -439.04113 0 55100 -439.04114 -439.04114 0.31828154 0.024519159 0.36609061 0.56423485 -439.04114 0 55200 -439.04114 -439.04114 -0.075105534 -0.1187393 -0.064918187 -0.041659116 -439.04114 0 55300 -439.04114 -439.04114 -0.014782207 -0.018862678 -0.0049285565 -0.020555387 -439.04114 0 55400 -439.04114 -439.04114 -0.015126547 -0.010655474 -0.02071404 -0.014010127 -439.04114 0 55500 -439.04114 -439.04114 -0.0038142266 -0.005126372 -0.0030532242 -0.0032630835 -439.04114 0 55600 -439.04114 -439.04114 3.3623561e-05 0.00039657448 -0.00032962213 3.3918332e-05 -439.04114 0 55700 -439.04114 -439.04114 -1.7477887e-08 1.215537e-07 -1.8679461e-07 1.2807248e-08 -439.04114 0 55710 -439.04114 -439.04114 -3.2183343e-07 -1.2677953e-07 -5.5336152e-07 -2.8535923e-07 -439.04114 0 Loop time of 0.467765 on 1 procs for 844 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 = -439.038084249 -439.041136936 -439.041136936 Force two-norm initial, final = 1.02146 7.8351e-10 Force max component initial, final = 0.716265 6.81393e-10 Final line search alpha, max atom move = 1 6.81393e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35189 | 0.35189 | 0.35189 | 0.0 | 75.23 Neigh | 0.052253 | 0.052253 | 0.052253 | 0.0 | 11.17 Comm | 0.015819 | 0.015819 | 0.015819 | 0.0 | 3.38 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.05 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.16 Other | | 0.0468 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 55710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55710 -439.01584 -439.01584 200.10108 73.293289 245.48226 281.5277 -439.01584 0 55800 -439.01697 -439.01697 17.218919 -18.862818 41.21224 29.307336 -439.01697 0 55900 -439.017 -439.017 1.3770681 0.95632997 1.925528 1.2493463 -439.017 0 56000 -439.01701 -439.01701 -0.25074797 0.066363675 -0.24577756 -0.57283002 -439.01701 0 56100 -439.01702 -439.01702 0.018772026 0.027383779 0.013895353 0.015036946 -439.01702 0 56200 -439.01702 -439.01702 0.015353722 0.012572138 0.0068059379 0.026683091 -439.01702 0 56300 -439.01702 -439.01702 0.00017662492 4.3531202e-05 -0.00010809039 0.00059443397 -439.01702 0 56382 -439.01702 -439.01702 1.3281721e-05 2.5152885e-05 -1.8633175e-05 3.3325454e-05 -439.01702 0 Loop time of 0.548384 on 1 procs for 672 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.015841151 -439.017015845 -439.017015845 Force two-norm initial, final = 0.476228 5.65513e-08 Force max component initial, final = 0.346762 4.1051e-08 Final line search alpha, max atom move = 1 4.1051e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41913 | 0.41913 | 0.41913 | 0.0 | 76.43 Neigh | 0.051437 | 0.051437 | 0.051437 | 0.0 | 9.38 Comm | 0.039444 | 0.039444 | 0.039444 | 0.0 | 7.19 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.10 Other | | 0.03762 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 150 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 : 56382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56382 -439.02748 -439.02748 -110.19835 -92.2067 -186.60879 -51.77957 -439.02748 0 56400 -439.02805 -439.02805 -9.607234 -43.847029 -28.496593 43.52192 -439.02805 0 56500 -439.02828 -439.02828 4.6403881 2.3041589 9.0496051 2.5674004 -439.02828 0 56600 -439.02832 -439.02832 1.1863077 0.45249214 1.5762903 1.5301406 -439.02832 0 56700 -439.02832 -439.02832 -0.40774436 2.3180696 -6.2097946 2.6684919 -439.02832 0 56800 -439.02832 -439.02832 -2.6213534e-05 0.11467922 -0.055466208 -0.059291652 -439.02832 0 56900 -439.02832 -439.02832 -0.023766403 -0.029382611 -0.020931574 -0.020985025 -439.02832 0 57000 -439.02832 -439.02832 -0.033077833 -0.081619014 -0.011680196 -0.0059342902 -439.02832 0 57100 -439.02832 -439.02832 -0.011363164 -0.018837528 -0.018411816 0.0031598518 -439.02832 0 57200 -439.02832 -439.02832 -2.0737587e-06 -1.8435858e-05 1.0367954e-06 1.1177786e-05 -439.02832 0 57300 -439.02832 -439.02832 -4.9995511e-07 -4.2943741e-07 -4.1292117e-07 -6.5750674e-07 -439.02832 0 57318 -439.02832 -439.02832 -5.6076519e-07 -2.7200742e-07 -2.0056938e-06 5.9540568e-07 -439.02832 0 Loop time of 0.855328 on 1 procs for 936 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 = -439.027481212 -439.028323288 -439.028323288 Force two-norm initial, final = 0.275483 2.60498e-09 Force max component initial, final = 0.229903 2.4711e-09 Final line search alpha, max atom move = 1 2.4711e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66246 | 0.66246 | 0.66246 | 0.0 | 77.45 Neigh | 0.055985 | 0.055985 | 0.055985 | 0.0 | 6.55 Comm | 0.057002 | 0.057002 | 0.057002 | 0.0 | 6.66 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.04 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.07865 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 168 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 : 57318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57318 -439.06813 -439.06813 -397.88144 -266.18772 -584.88953 -342.56708 -439.06813 0 57400 -439.07025 -439.07025 9.9062542 13.39298 12.18321 4.1425735 -439.07025 0 57500 -439.0703 -439.0703 -0.32454633 -0.46613549 -0.51418585 0.0066823543 -439.0703 0 57600 -439.0703 -439.0703 -0.70580449 0.017930128 -1.7278622 -0.40748137 -439.0703 0 57700 -439.0703 -439.0703 0.27153834 0.31770309 0.78504632 -0.28813439 -439.0703 0 57800 -439.0703 -439.0703 0.001448626 0.0013634574 0.005178067 -0.0021956464 -439.0703 0 57900 -439.0703 -439.0703 -0.0047346781 -0.0031141271 -0.0056933245 -0.0053965827 -439.0703 0 57917 -439.0703 -439.0703 0.00011345257 5.1536583e-05 -0.00088832614 0.0011771473 -439.0703 0 Loop time of 0.578353 on 1 procs for 599 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 = -439.068126938 -439.070300893 -439.070300893 Force two-norm initial, final = 0.908265 1.87984e-06 Force max component initial, final = 0.72052 1.44967e-06 Final line search alpha, max atom move = 1 1.44967e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46483 | 0.46483 | 0.46483 | 0.0 | 80.37 Neigh | 0.051393 | 0.051393 | 0.051393 | 0.0 | 8.89 Comm | 0.02899 | 0.02899 | 0.02899 | 0.0 | 5.01 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.09 Other | | 0.03243 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 57917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57917 -439.12723 -439.12723 -569.60654 -375.89075 -827.07045 -505.85842 -439.12723 0 58000 -439.13055 -439.13055 18.811389 34.911358 29.883857 -8.3610481 -439.13055 0 58100 -439.1306 -439.1306 -0.47294499 -1.1667734 -0.65558922 0.40352768 -439.1306 0 58200 -439.1306 -439.1306 0.43607985 2.3222603 0.51761241 -1.5316332 -439.1306 0 58300 -439.1306 -439.1306 0.025082138 0.1077601 -0.037387705 0.0048740157 -439.1306 0 58380 -439.1306 -439.1306 0.0037427043 0.012612491 -0.010879045 0.0094946665 -439.1306 0 Loop time of 0.470281 on 1 procs for 463 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 = -439.127229242 -439.130601188 -439.130601188 Force two-norm initial, final = 1.29481 2.37673e-05 Force max component initial, final = 1.01852 1.55251e-05 Final line search alpha, max atom move = 1 1.55251e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32766 | 0.32766 | 0.32766 | 0.0 | 69.67 Neigh | 0.066847 | 0.066847 | 0.066847 | 0.0 | 14.21 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 2.40 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.06391 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 58380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58380 -439.19167 -439.19167 -616.1985 -397.62348 -898.82706 -552.14494 -439.19167 0 58400 -439.19489 -439.19489 -17.17985 -28.594076 -26.993469 4.0479957 -439.19489 0 58500 -439.19516 -439.19516 -51.050434 -47.192265 -57.343703 -48.615334 -439.19516 0 58600 -439.19517 -439.19517 0.066424065 0.083781857 -0.026116072 0.14160641 -439.19517 0 58700 -439.19517 -439.19517 -0.075059022 0.25957979 -0.2746808 -0.21007605 -439.19517 0 58800 -439.19517 -439.19517 -0.0051497239 0.0011884748 -0.0064209334 -0.010216713 -439.19517 0 58861 -439.19517 -439.19517 8.8464555e-05 0.00013585885 0.00032013017 -0.00019059535 -439.19517 0 Loop time of 0.504674 on 1 procs for 481 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 = -439.191673159 -439.195170693 -439.195170693 Force two-norm initial, final = 1.40313 5.711e-07 Force max component initial, final = 1.10645 3.94129e-07 Final line search alpha, max atom move = 1 3.94129e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36896 | 0.36896 | 0.36896 | 0.0 | 73.11 Neigh | 0.074026 | 0.074026 | 0.074026 | 0.0 | 14.67 Comm | 0.032542 | 0.032542 | 0.032542 | 0.0 | 6.45 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.02853 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 58861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58861 -439.25095 -439.25095 -563.21011 -334.68712 -842.26119 -512.68201 -439.25095 0 58900 -439.25373 -439.25373 -14.02471 -2.3692939 -8.6139306 -31.090906 -439.25373 0 59000 -439.25382 -439.25382 12.230164 17.777301 5.2522881 13.660902 -439.25382 0 59100 -439.25383 -439.25383 1.0539559 0.46177406 1.6354408 1.0646529 -439.25383 0 59200 -439.25383 -439.25383 0.22042312 0.26935393 0.18217958 0.20973584 -439.25383 0 59300 -439.25383 -439.25383 0.012238808 -0.23130708 0.15196061 0.11606289 -439.25383 0 59400 -439.25383 -439.25383 0.10858734 0.097475004 0.15966991 0.068617103 -439.25383 0 59500 -439.25383 -439.25383 0.019291818 0.039832362 -0.054507648 0.07255074 -439.25383 0 59600 -439.25383 -439.25383 -0.045909854 0.027561988 -0.080543324 -0.084748225 -439.25383 0 59700 -439.25383 -439.25383 -6.5663613e-05 -5.4109437e-05 -5.2770694e-05 -9.0110706e-05 -439.25383 0 59789 -439.25383 -439.25383 -3.2406313e-06 -1.9201828e-06 -2.9971943e-06 -4.8045168e-06 -439.25383 0 Loop time of 0.59282 on 1 procs for 928 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 = -439.250951862 -439.253829006 -439.253829006 Force two-norm initial, final = 1.29585 7.41467e-09 Force max component initial, final = 1.03642 5.90977e-09 Final line search alpha, max atom move = 1 5.90977e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47986 | 0.47986 | 0.47986 | 0.0 | 80.95 Neigh | 0.041541 | 0.041541 | 0.041541 | 0.0 | 7.01 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 2.96 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.04 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.15 Other | | 0.05275 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 59789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59789 -439.29849 -439.29849 -441.70398 -210.28451 -701.15263 -413.6748 -439.29849 0 59800 -439.30016 -439.30016 20.878565 5.9118949 49.557431 7.1663691 -439.30016 0 59900 -439.30035 -439.30035 -21.216236 -26.516074 -10.885577 -26.247057 -439.30035 0 60000 -439.30036 -439.30036 1.0807403 -0.29629153 1.1601269 2.3783855 -439.30036 0 60100 -439.30036 -439.30036 -0.27621154 -0.47940005 -0.058056963 -0.29117759 -439.30036 0 60200 -439.30036 -439.30036 -0.027359583 -0.032972875 0.14960045 -0.19870633 -439.30036 0 60300 -439.30036 -439.30036 -0.0023343969 -0.0036424511 0.021966135 -0.025326875 -439.30036 0 60400 -439.30036 -439.30036 -0.00023474982 -0.00026321823 0.0016295202 -0.0020705514 -439.30036 0 60500 -439.30036 -439.30036 -9.4618545e-07 -4.4829146e-06 -6.5151033e-06 8.1594615e-06 -439.30036 0 60600 -439.30036 -439.30036 1.2655237e-08 -1.9073278e-07 -3.6363221e-08 2.6506171e-07 -439.30036 0 60700 -439.30036 -439.30036 1.7137561e-09 1.921225e-09 6.8848252e-10 2.5315607e-09 -439.30036 0 60770 -439.30036 -439.30036 -1.5264308e-09 -5.5256709e-09 -2.0182674e-09 2.964646e-09 -439.30036 0 Loop time of 0.530092 on 1 procs for 981 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 = -439.298485365 -439.300357534 -439.300357534 Force two-norm initial, final = 1.0462 8.15215e-12 Force max component initial, final = 0.8625 6.79445e-12 Final line search alpha, max atom move = 1 6.79445e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42666 | 0.42666 | 0.42666 | 0.0 | 80.49 Neigh | 0.020466 | 0.020466 | 0.020466 | 0.0 | 3.86 Comm | 0.017029 | 0.017029 | 0.017029 | 0.0 | 3.21 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.05 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.17 Other | | 0.0648 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 60770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60770 -439.33038 -439.33038 -300.38767 -76.26635 -534.16452 -290.73216 -439.33038 0 60800 -439.33134 -439.33134 3.9228654 0.18405976 -5.0580659 16.642602 -439.33134 0 60900 -439.33137 -439.33137 -0.73528523 -0.75079436 -0.68626689 -0.76879445 -439.33137 0 61000 -439.33137 -439.33137 1.3443081 0.93824767 -0.16273942 3.257416 -439.33137 0 61100 -439.33137 -439.33137 0.19867375 -0.056572382 0.25243925 0.40015438 -439.33137 0 61200 -439.33137 -439.33137 0.0037248145 0.003140432 0.0043431881 0.0036908236 -439.33137 0 61259 -439.33137 -439.33137 -0.00025534324 -0.00064421964 -0.00049268494 0.00037087487 -439.33137 0 Loop time of 0.457616 on 1 procs for 489 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 = -439.330379515 -439.331373183 -439.331373183 Force two-norm initial, final = 0.76216 1.72275e-06 Force max component initial, final = 0.656922 7.91983e-07 Final line search alpha, max atom move = 1 7.91983e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35669 | 0.35669 | 0.35669 | 0.0 | 77.95 Neigh | 0.048318 | 0.048318 | 0.048318 | 0.0 | 10.56 Comm | 0.009377 | 0.009377 | 0.009377 | 0.0 | 2.05 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.04263 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 61259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61259 -439.34513 -439.34513 -150.06286 60.670462 -363.05213 -147.80691 -439.34513 0 61300 -439.34548 -439.34548 -2.5112836 -1.654014 -2.8929746 -2.986862 -439.34548 0 61400 -439.34549 -439.34549 -0.19834928 -0.029653519 -0.089124452 -0.47626987 -439.34549 0 61500 -439.34549 -439.34549 0.052892808 -0.041989658 -0.085006135 0.28567422 -439.34549 0 61600 -439.34549 -439.34549 -0.012201585 0.015552233 0.0038212793 -0.055978267 -439.34549 0 61700 -439.34549 -439.34549 -0.0082966715 -0.0092417224 -0.0072119795 -0.0084363125 -439.34549 0 61800 -439.34549 -439.34549 -2.0250054e-05 -4.2055273e-05 -9.5148521e-05 7.6453631e-05 -439.34549 0 61900 -439.34549 -439.34549 -2.8750067e-05 -2.6287753e-05 -3.5742259e-05 -2.422019e-05 -439.34549 0 62000 -439.34549 -439.34549 2.468691e-06 2.76413e-05 -1.3916325e-05 -6.3189022e-06 -439.34549 0 62100 -439.34549 -439.34549 -2.0665074e-08 -9.2773286e-08 2.8261218e-09 2.7951941e-08 -439.34549 0 62149 -439.34549 -439.34549 6.2925484e-10 -1.971774e-09 -2.4603093e-10 4.1055695e-09 -439.34549 0 Loop time of 0.839554 on 1 procs for 890 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 = -439.345130736 -439.345489179 -439.345489179 Force two-norm initial, final = 0.491772 9.69915e-12 Force max component initial, final = 0.446412 5.04778e-12 Final line search alpha, max atom move = 1 5.04778e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71684 | 0.71684 | 0.71684 | 0.0 | 85.38 Neigh | 0.015224 | 0.015224 | 0.015224 | 0.0 | 1.81 Comm | 0.015811 | 0.015811 | 0.015811 | 0.0 | 1.88 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.10 Other | | 0.09062 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 62149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62149 -439.34207 -439.34207 53.254407 319.00964 -219.38701 60.14059 -439.34207 0 62200 -439.34238 -439.34238 -4.4287403 -7.1690624 -5.1074048 -1.0097538 -439.34238 0 62300 -439.34238 -439.34238 -0.05157241 -0.002291251 0.010968694 -0.16339467 -439.34238 0 62400 -439.34238 -439.34238 -0.27097416 -0.5276407 -0.26709222 -0.018189556 -439.34238 0 62500 -439.34238 -439.34238 -0.041996931 -0.043890347 -0.039659122 -0.042441322 -439.34238 0 62600 -439.34238 -439.34238 -0.0038423347 -0.0061416778 -0.0052060351 -0.00017929109 -439.34238 0 62700 -439.34238 -439.34238 -0.0027138427 -0.012937019 0.0052830144 -0.00048752342 -439.34238 0 62800 -439.34238 -439.34238 -0.0013531877 0.0052207523 -0.0041971687 -0.0050831467 -439.34238 0 62900 -439.34238 -439.34238 -4.7807798e-05 -8.3825962e-05 -5.6539799e-05 -3.0576348e-06 -439.34238 0 63000 -439.34238 -439.34238 -2.7302396e-08 8.7487005e-09 -2.4251688e-08 -6.64042e-08 -439.34238 0 63100 -439.34238 -439.34238 -2.2889161e-08 -9.061257e-09 -3.6855102e-08 -2.2751123e-08 -439.34238 0 63199 -439.34238 -439.34238 4.6695517e-10 2.9134235e-09 1.6798374e-09 -3.1923954e-09 -439.34238 0 Loop time of 0.591444 on 1 procs for 1050 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 = -439.342072122 -439.342382775 -439.342382775 Force two-norm initial, final = 0.484868 5.82678e-12 Force max component initial, final = 0.392224 3.92519e-12 Final line search alpha, max atom move = 1 3.92519e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48761 | 0.48761 | 0.48761 | 0.0 | 82.44 Neigh | 0.026471 | 0.026471 | 0.026471 | 0.0 | 4.48 Comm | 0.017746 | 0.017746 | 0.017746 | 0.0 | 3.00 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.05 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.16 Other | | 0.05835 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 63199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63199 -439.31613 -439.31613 366.88659 770.47019 -104.64141 434.83099 -439.31613 0 63200 -439.31629 -439.31629 -332.79792 -27.198429 -658.58513 -312.61019 -439.31629 0 63300 -439.31846 -439.31846 0.67805297 0.86538261 1.1188037 0.049972636 -439.31846 0 63400 -439.31847 -439.31847 -0.51808996 -0.32380405 -0.93788203 -0.2925838 -439.31847 0 63500 -439.31847 -439.31847 2.641092 2.3927853 2.0021088 3.5283819 -439.31847 0 63600 -439.31847 -439.31847 -0.00036489384 -0.0026257317 0.00037396481 0.0011570853 -439.31847 0 63700 -439.31847 -439.31847 -0.00027115977 -0.0019408282 0.002038693 -0.00091134407 -439.31847 0 63752 -439.31847 -439.31847 -3.5967875e-06 2.8280806e-05 -5.880302e-06 -3.3190867e-05 -439.31847 0 Loop time of 0.439586 on 1 procs for 553 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 = -439.316126816 -439.318468918 -439.318468918 Force two-norm initial, final = 1.11141 2.48995e-07 Force max component initial, final = 0.947317 5.46507e-08 Final line search alpha, max atom move = 1 5.46507e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34844 | 0.34844 | 0.34844 | 0.0 | 79.27 Neigh | 0.048908 | 0.048908 | 0.048908 | 0.0 | 11.13 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 2.49 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.11 Other | | 0.03066 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 63752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63752 -439.26266 -439.26266 724.94646 1274.4963 -2.4637712 902.80687 -439.26266 0 63800 -439.26931 -439.26931 14.673034 8.1251145 62.2458 -26.351812 -439.26931 0 63900 -439.26948 -439.26948 16.848843 6.8616202 30.967379 12.71753 -439.26948 0 64000 -439.26949 -439.26949 -0.2450747 -1.8467369 0.37472277 0.73679005 -439.26949 0 64100 -439.26949 -439.26949 0.84727942 0.28956307 0.81443394 1.4378412 -439.26949 0 64200 -439.26949 -439.26949 -0.001534786 0.00053291022 0.00030329496 -0.0054405633 -439.26949 0 64300 -439.26949 -439.26949 -0.014862783 0.022489391 -0.058619984 -0.0084577568 -439.26949 0 64400 -439.26949 -439.26949 -0.0057608469 0.0058027067 -0.023778392 0.00069314497 -439.26949 0 64500 -439.26949 -439.26949 8.7808111e-07 -5.4071509e-05 -0.00037982896 0.00043653471 -439.26949 0 64600 -439.26949 -439.26949 3.6024893e-08 1.7075938e-08 -2.4265697e-08 1.1526444e-07 -439.26949 0 64700 -439.26949 -439.26949 -1.0043896e-08 -6.064706e-09 -1.5279016e-09 -2.253908e-08 -439.26949 0 64800 -439.26949 -439.26949 6.8300657e-09 1.5977045e-08 7.4301994e-09 -2.9170478e-09 -439.26949 0 64815 -439.26949 -439.26949 -2.0748022e-09 -2.9189078e-09 -3.4296853e-10 -2.9625304e-09 -439.26949 0 Loop time of 0.495879 on 1 procs for 1063 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 = -439.262656327 -439.269489381 -439.269489381 Force two-norm initial, final = 1.94985 6.17497e-12 Force max component initial, final = 1.56731 3.6444e-12 Final line search alpha, max atom move = 1 3.6444e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38191 | 0.38191 | 0.38191 | 0.0 | 77.02 Neigh | 0.035117 | 0.035117 | 0.035117 | 0.0 | 7.08 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 3.99 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.07 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.21 Other | | 0.05768 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 64815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64815 -439.18507 -439.18507 1008.3569 1653.1243 87.119838 1284.8267 -439.18507 0 64900 -439.19738 -439.19738 2.6457348 1.0149105 -0.5228632 7.445157 -439.19738 0 65000 -439.19747 -439.19747 -7.121344 -7.7487254 -8.734055 -4.8812516 -439.19747 0 65100 -439.19748 -439.19748 2.4262842 2.9399913 1.2710924 3.0677689 -439.19748 0 65200 -439.19748 -439.19748 0.031333418 0.099455507 -0.0047815056 -0.00067374637 -439.19748 0 65300 -439.19748 -439.19748 0.11306174 0.25764424 0.14834552 -0.06680455 -439.19748 0 65400 -439.19748 -439.19748 0.065445582 0.18606912 0.10315822 -0.092890598 -439.19748 0 65500 -439.19748 -439.19748 0.028120082 -0.033603352 0.025274674 0.092688923 -439.19748 0 65600 -439.19748 -439.19748 0.0080360872 0.024613628 0.016673992 -0.017179358 -439.19748 0 65700 -439.19748 -439.19748 0.00019840133 0.00064940632 0.00017179274 -0.00022599507 -439.19748 0 65800 -439.19748 -439.19748 -9.69057e-07 -6.3374702e-07 -7.9924855e-07 -1.4741754e-06 -439.19748 0 65900 -439.19748 -439.19748 1.015546e-09 2.7415846e-10 7.3516363e-09 -4.5791567e-09 -439.19748 0 65986 -439.19748 -439.19748 8.2170365e-09 7.2567293e-11 8.0320423e-09 1.65465e-08 -439.19748 0 Loop time of 0.883731 on 1 procs for 1171 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 = -439.185071297 -439.197482744 -439.197482744 Force two-norm initial, final = 2.61812 2.32385e-11 Force max component initial, final = 2.03363 2.03647e-11 Final line search alpha, max atom move = 1 2.03647e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72198 | 0.72198 | 0.72198 | 0.0 | 81.70 Neigh | 0.046032 | 0.046032 | 0.046032 | 0.0 | 5.21 Comm | 0.039706 | 0.039706 | 0.039706 | 0.0 | 4.49 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.03 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.12 Other | | 0.07465 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 179 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 : 65986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65986 -439.09652 -439.09652 1057.8878 1612.7959 131.02464 1429.8429 -439.09652 0 66000 -439.1092 -439.1092 -11.405627 -28.14246 -142.39869 136.32427 -439.1092 0 66100 -439.11095 -439.11095 -17.155027 -11.760103 -13.8686 -25.836377 -439.11095 0 66200 -439.11113 -439.11113 14.604523 27.356336 5.9271338 10.5301 -439.11113 0 66300 -439.11117 -439.11117 -0.85436374 -1.1143312 -0.79799234 -0.65076764 -439.11117 0 66400 -439.11117 -439.11117 -0.045129688 -0.099215693 -0.051740267 0.015566895 -439.11117 0 66500 -439.11117 -439.11117 -0.025444782 -0.013586236 0.030427701 -0.093175811 -439.11117 0 66600 -439.11117 -439.11117 -0.025056339 -0.061603903 -0.035397815 0.021832702 -439.11117 0 66700 -439.11117 -439.11117 -0.026037207 -0.40850011 0.097539844 0.23284864 -439.11117 0 66800 -439.11117 -439.11117 0.013836302 0.00057877878 -0.00021434211 0.04114447 -439.11117 0 66900 -439.11117 -439.11117 0.0079260248 0.0043232915 0.0080780911 0.011376692 -439.11117 0 67000 -439.11117 -439.11117 0.0010130547 -0.0022959917 0.0027673463 0.0025678095 -439.11117 0 67100 -439.11117 -439.11117 2.0362884e-05 3.1092531e-05 7.0405955e-06 2.2955526e-05 -439.11117 0 67117 -439.11117 -439.11117 1.7637079e-07 2.0655745e-07 3.0403976e-07 1.8515146e-08 -439.11117 0 Loop time of 1.26125 on 1 procs for 1131 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 = -439.09652158 -439.11116861 -439.11116861 Force two-norm initial, final = 2.70266 5.1687e-10 Force max component initial, final = 1.98506 3.74653e-10 Final line search alpha, max atom move = 1 3.74653e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8956 | 0.8956 | 0.8956 | 0.0 | 71.01 Neigh | 0.11279 | 0.11279 | 0.11279 | 0.0 | 8.94 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 8.95 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.03 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.09 Other | | 0.1384 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 277 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 : 67117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67117 -439.0011 -439.0011 571.72723 545.49545 99.075549 1070.6107 -439.0011 0 67200 -439.00974 -439.00974 -65.549854 -112.6802 -35.038778 -48.930587 -439.00974 0 67300 -439.00986 -439.00986 7.8735781 15.267587 -16.505594 24.858741 -439.00986 0 67400 -439.00988 -439.00988 -2.4652774 -2.7754884 -4.6319716 0.011627749 -439.00988 0 67500 -439.00988 -439.00988 0.67802071 2.4128179 -1.9264026 1.5476469 -439.00988 0 67600 -439.00989 -439.00989 -1.0777748 0.11705543 -4.0528661 0.70248639 -439.00989 0 67700 -439.00989 -439.00989 0.01995821 -2.2871122 -0.71373754 3.0607243 -439.00989 0 67800 -439.00989 -439.00989 -0.00057494152 -0.00065064333 -0.0025999969 0.0015258156 -439.00989 0 67900 -439.00989 -439.00989 -5.7057015e-05 -0.00023077367 0.000243718 -0.00018411537 -439.00989 0 67963 -439.00989 -439.00989 -9.761757e-08 2.0869328e-08 -2.1193793e-07 -1.017841e-07 -439.00989 0 Loop time of 0.611885 on 1 procs for 846 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 = -439.001096532 -439.009888582 -439.009888582 Force two-norm initial, final = 1.53244 6.37348e-10 Force max component initial, final = 1.31852 2.61147e-10 Final line search alpha, max atom move = 1 2.61147e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45802 | 0.45802 | 0.45802 | 0.0 | 74.85 Neigh | 0.057366 | 0.057366 | 0.057366 | 0.0 | 9.38 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 3.29 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.04 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.13 Other | | 0.07534 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 214 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 : 67963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67963 -438.88836 -438.88836 -102.3958 -854.79246 9.3313978 538.27366 -438.88836 0 68000 -438.89071 -438.89071 -12.831571 -6.7850991 -15.214589 -16.495024 -438.89071 0 68100 -438.89084 -438.89084 5.545332 1.4059743 5.013842 10.21618 -438.89084 0 68200 -438.89086 -438.89086 1.3215962 -3.8273586 4.3945739 3.3975733 -438.89086 0 68300 -438.89087 -438.89087 -0.2517484 0.07704266 -0.25537556 -0.57691229 -438.89087 0 68400 -438.89087 -438.89087 -0.21642835 -0.086253059 -0.31598955 -0.24704244 -438.89087 0 68500 -438.89087 -438.89087 0.02138348 -0.023046797 0.10888125 -0.021684015 -438.89087 0 68600 -438.89087 -438.89087 0.0048448755 -0.01263861 0.016247962 0.010925274 -438.89087 0 68700 -438.89087 -438.89087 0.00017628012 -0.0005248442 0.0027476887 -0.0016940041 -438.89087 0 68800 -438.89087 -438.89087 -0.00095065979 -0.00093197766 -0.0056166656 0.0036966639 -438.89087 0 68900 -438.89087 -438.89087 0.0083776262 0.010158675 0.0072203812 0.0077538224 -438.89087 0 69000 -438.89087 -438.89087 -2.0652463e-05 -0.0002203064 -0.00017775185 0.00033610086 -438.89087 0 69100 -438.89087 -438.89087 5.4664679e-07 5.5137779e-07 6.2037668e-07 4.681859e-07 -438.89087 0 69200 -438.89087 -438.89087 2.3916442e-08 2.4579094e-08 2.4559118e-08 2.2611115e-08 -438.89087 0 69300 -438.89087 -438.89087 1.8856307e-08 1.3360805e-08 1.4244378e-08 2.8963738e-08 -438.89087 0 69346 -438.89087 -438.89087 -9.0421149e-10 -1.9081446e-09 4.0785039e-10 -1.2123402e-09 -438.89087 0 Loop time of 0.977994 on 1 procs for 1383 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 = -438.888359938 -438.890867056 -438.890867056 Force two-norm initial, final = 1.25612 3.84213e-12 Force max component initial, final = 1.0531 2.35277e-12 Final line search alpha, max atom move = 1 2.35277e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69019 | 0.69019 | 0.69019 | 0.0 | 70.57 Neigh | 0.028551 | 0.028551 | 0.028551 | 0.0 | 2.92 Comm | 0.072835 | 0.072835 | 0.072835 | 0.0 | 7.45 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.04 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.12 Other | | 0.1849 | | | 18.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 69346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69346 -438.76403 -438.76403 -311.87369 -1326.4228 -36.787174 427.58886 -438.76403 0 69400 -438.76594 -438.76594 11.398731 18.961528 28.626166 -13.3915 -438.76594 0 69500 -438.76598 -438.76598 -0.091415192 1.9572355 -1.326332 -0.90514905 -438.76598 0 69600 -438.76598 -438.76598 -0.70372996 -0.9528889 -0.51123558 -0.6470654 -438.76598 0 69700 -438.76598 -438.76598 -0.81744356 -0.61651339 -1.0669162 -0.76890108 -438.76598 0 69705 -438.76598 -438.76598 -0.061271098 0.01221594 -0.10349591 -0.092533321 -438.76598 0 Loop time of 0.356522 on 1 procs for 359 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 = -438.764032574 -438.76598341 -438.76598341 Force two-norm initial, final = 1.72084 0.000193924 Force max component initial, final = 1.63402 0.000127411 Final line search alpha, max atom move = 1 0.000127411 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2469 | 0.2469 | 0.2469 | 0.0 | 69.25 Neigh | 0.05491 | 0.05491 | 0.05491 | 0.0 | 15.40 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 5.53 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.09 Other | | 0.03455 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 69705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69705 -438.6474 -438.6474 -124.98782 -1014.8559 -8.08557 647.97801 -438.6474 0 69800 -438.65006 -438.65006 -2.5948194 0.87501572 -13.88039 5.2209159 -438.65006 0 69900 -438.65008 -438.65008 -0.59369205 -1.7066405 0.41736403 -0.49179962 -438.65008 0 70000 -438.65008 -438.65008 -0.60351508 -0.14937692 -0.43831063 -1.2228577 -438.65008 0 70100 -438.65008 -438.65008 -0.67080902 -0.29114473 -1.7986862 0.077403856 -438.65008 0 70200 -438.65008 -438.65008 -0.65213618 -0.52047502 -0.4977955 -0.93813803 -438.65008 0 70300 -438.65008 -438.65008 -0.21752474 -0.14490579 -0.34735999 -0.16030845 -438.65008 0 70400 -438.65008 -438.65008 -0.20163321 -0.311174 -0.27476933 -0.018956307 -438.65008 0 70500 -438.65008 -438.65008 -0.03260991 0.28057873 -0.46110209 0.08269363 -438.65008 0 70600 -438.65008 -438.65008 -0.020035734 0.0059145291 -0.040100242 -0.02592149 -438.65008 0 70700 -438.65008 -438.65008 -0.050502604 -0.013256399 -0.092574922 -0.045676493 -438.65008 0 70712 -438.65008 -438.65008 -0.012812597 -0.0095355884 -0.019067939 -0.0098342635 -438.65008 0 Loop time of 0.539636 on 1 procs for 1007 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 = -438.647401553 -438.650081799 -438.650081799 Force two-norm initial, final = 1.49335 4.81428e-05 Force max component initial, final = 1.24995 2.34751e-05 Final line search alpha, max atom move = 1 2.34751e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41148 | 0.41148 | 0.41148 | 0.0 | 76.25 Neigh | 0.047975 | 0.047975 | 0.047975 | 0.0 | 8.89 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 3.76 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.05 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.17 Other | | 0.05868 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 Neighbor list builds = 130 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 : 70712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70712 -438.54681 -438.54681 75.399085 -640.0921 35.485597 830.80376 -438.54681 0 70800 -438.55023 -438.55023 4.0321735 8.1294321 10.765571 -6.7984821 -438.55023 0 70900 -438.55029 -438.55029 -6.3538713 -4.9667865 -3.6127875 -10.48204 -438.55029 0 71000 -438.5503 -438.5503 -0.7249506 1.5684935 -1.7397708 -2.0035746 -438.5503 0 71100 -438.5503 -438.5503 -0.66371252 -1.4298841 -0.71807225 0.15681876 -438.5503 0 71200 -438.5503 -438.5503 -0.11302242 -0.10764151 -0.040254376 -0.19117139 -438.5503 0 71300 -438.5503 -438.5503 -0.1220488 -0.11646309 -0.16037014 -0.08931318 -438.5503 0 71400 -438.5503 -438.5503 -0.04762579 -0.080696648 -0.032558008 -0.029622714 -438.5503 0 71500 -438.5503 -438.5503 -0.0073627444 0.0060574641 -0.0068854373 -0.02126026 -438.5503 0 71600 -438.5503 -438.5503 -0.00087640956 -0.0019379147 -0.00061755825 -7.3755705e-05 -438.5503 0 71700 -438.5503 -438.5503 6.5411786e-05 -2.8087426e-06 7.4305817e-06 0.00019161352 -438.5503 0 71800 -438.5503 -438.5503 -1.4935336e-07 -2.2370325e-07 -1.8562178e-07 -3.8735039e-08 -438.5503 0 71844 -438.5503 -438.5503 -1.4840145e-08 4.2128874e-08 -1.4130723e-07 5.4657918e-08 -438.5503 0 Loop time of 0.627715 on 1 procs for 1132 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 = -438.546811427 -438.5502972 -438.5502972 Force two-norm initial, final = 1.3124 1.96983e-10 Force max component initial, final = 1.02319 1.74003e-10 Final line search alpha, max atom move = 1 1.74003e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49368 | 0.49368 | 0.49368 | 0.0 | 78.65 Neigh | 0.039954 | 0.039954 | 0.039954 | 0.0 | 6.37 Comm | 0.033134 | 0.033134 | 0.033134 | 0.0 | 5.28 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.05 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.15 Other | | 0.05966 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8531 Ave neighs/atom = 73.5431 Neighbor list builds = 170 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 : 71844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71844 -438.46735 -438.46735 189.02517 -383.27982 64.623643 885.73169 -438.46735 0 71900 -438.47084 -438.47084 -13.868071 -8.7092609 -5.195623 -27.699329 -438.47084 0 72000 -438.47099 -438.47099 -23.824575 -19.288522 -31.946369 -20.238833 -438.47099 0 72100 -438.47101 -438.47101 -7.707748 -1.252122 -5.0364751 -16.834647 -438.47101 0 72200 -438.47101 -438.47101 1.3668239 2.228933 0.82806281 1.043476 -438.47101 0 72300 -438.47101 -438.47101 0.59988143 2.3823118 -0.89619868 0.3135312 -438.47101 0 72400 -438.47101 -438.47101 0.015593045 0.052854954 0.033001017 -0.039076836 -438.47101 0 72500 -438.47101 -438.47101 0.016489321 -0.007694467 0.046908019 0.010254411 -438.47101 0 72600 -438.47101 -438.47101 0.00071908358 0.0011442421 0.00012779884 0.00088520983 -438.47101 0 72697 -438.47101 -438.47101 -2.7472596e-07 -5.4752952e-06 3.3400166e-06 1.3111007e-06 -438.47101 0 Loop time of 0.580734 on 1 procs for 853 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 = -438.467346927 -438.471013445 -438.471013445 Force two-norm initial, final = 1.21669 8.48646e-09 Force max component initial, final = 1.09092 6.74759e-09 Final line search alpha, max atom move = 1 6.74759e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41416 | 0.41416 | 0.41416 | 0.0 | 71.32 Neigh | 0.0835 | 0.0835 | 0.0835 | 0.0 | 14.38 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 3.22 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.04 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.14 Other | | 0.06334 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 206 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 : 72697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72697 -438.40897 -438.40897 222.4305 -236.38697 74.944429 828.73404 -438.40897 0 72700 -438.40939 -438.40939 47.888807 34.45827 97.42019 11.787959 -438.40939 0 72800 -438.41201 -438.41201 0.28244674 -5.8300215 -8.2676078 14.94497 -438.41201 0 72900 -438.41206 -438.41206 4.0595135 3.8616819 6.3210998 1.9957587 -438.41206 0 73000 -438.41206 -438.41206 0.27632661 0.23346224 0.31482045 0.28069713 -438.41206 0 73100 -438.41206 -438.41206 0.20495657 -0.055678962 0.33591284 0.33463583 -438.41206 0 73200 -438.41206 -438.41206 0.074500504 0.036541749 0.13339952 0.053560238 -438.41206 0 73300 -438.41206 -438.41206 0.068686324 0.015429505 0.10845114 0.082178326 -438.41206 0 73318 -438.41206 -438.41206 0.037909337 -0.005766041 0.10462994 0.014864115 -438.41206 0 Loop time of 0.661597 on 1 procs for 621 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 = -438.408967338 -438.412060699 -438.412060699 Force two-norm initial, final = 1.09094 0.000148172 Force max component initial, final = 1.02086 0.000128894 Final line search alpha, max atom move = 1 0.000128894 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43846 | 0.43846 | 0.43846 | 0.0 | 66.27 Neigh | 0.085502 | 0.085502 | 0.085502 | 0.0 | 12.92 Comm | 0.013283 | 0.013283 | 0.013283 | 0.0 | 2.01 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.1236 | | | 18.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 73318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73318 -438.36821 -438.36821 224.80169 -121.56875 73.557029 722.4168 -438.36821 0 73400 -438.37044 -438.37044 -5.7000832 -7.3305657 -3.2213072 -6.5483768 -438.37044 0 73500 -438.37048 -438.37048 0.45505431 0.44621734 0.5199616 0.398984 -438.37048 0 73600 -438.37049 -438.37049 -1.2589174 -0.49235621 -3.036067 -0.24832898 -438.37049 0 73700 -438.37049 -438.37049 -0.19446521 -0.4213099 -0.34034128 0.17825556 -438.37049 0 73800 -438.37049 -438.37049 0.083658009 0.10580707 0.10820782 0.036959134 -438.37049 0 73900 -438.37049 -438.37049 0.060102214 0.044846373 0.053811895 0.081648375 -438.37049 0 74000 -438.37049 -438.37049 -0.029277467 -0.027641764 -0.029924009 -0.030266628 -438.37049 0 74100 -438.37049 -438.37049 -0.004194491 -0.0038151977 -0.0052539927 -0.0035142826 -438.37049 0 74200 -438.37049 -438.37049 -5.8731307e-05 -5.9008006e-05 -9.088237e-05 -2.6303546e-05 -438.37049 0 74300 -438.37049 -438.37049 -2.2534967e-07 -2.2434679e-07 -2.1646574e-07 -2.3523648e-07 -438.37049 0 74400 -438.37049 -438.37049 -4.0171641e-08 -1.0287756e-07 -1.7257131e-08 -3.8022929e-10 -438.37049 0 74402 -438.37049 -438.37049 -2.0346429e-08 -2.5046308e-08 -1.772869e-08 -1.8264291e-08 -438.37049 0 Loop time of 1.13592 on 1 procs for 1084 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.368209267 -438.370488064 -438.370488064 Force two-norm initial, final = 0.930051 4.59549e-11 Force max component initial, final = 0.890029 3.08678e-11 Final line search alpha, max atom move = 1 3.08678e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96525 | 0.96525 | 0.96525 | 0.0 | 84.98 Neigh | 0.045716 | 0.045716 | 0.045716 | 0.0 | 4.02 Comm | 0.020756 | 0.020756 | 0.020756 | 0.0 | 1.83 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.03 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.10 Other | | 0.1028 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 74402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74402 -438.34099 -438.34099 213.09588 -29.126586 69.333923 599.08032 -438.34099 0 74500 -438.3425 -438.3425 3.9612314 5.3435881 1.3971746 5.1429315 -438.3425 0 74600 -438.34254 -438.34254 0.865996 8.3709354 -2.0027851 -3.7701623 -438.34254 0 74700 -438.34254 -438.34254 -0.37132432 -0.15169511 -0.046911692 -0.91536616 -438.34254 0 74800 -438.34254 -438.34254 -0.021709982 -0.0093384994 -0.070804837 0.015013392 -438.34254 0 74900 -438.34254 -438.34254 -0.22552496 -0.22551915 -0.3476039 -0.10345184 -438.34254 0 75000 -438.34254 -438.34254 -0.095188865 -0.13279377 -0.15106526 -0.0017075724 -438.34254 0 75080 -438.34254 -438.34254 -0.040826819 0.032451573 -0.043805182 -0.11112685 -438.34254 0 Loop time of 0.848079 on 1 procs for 678 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 = -438.340992763 -438.342540531 -438.342540531 Force two-norm initial, final = 0.763653 0.000175353 Force max component initial, final = 0.738183 0.00013692 Final line search alpha, max atom move = 1 0.00013692 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6614 | 0.6614 | 0.6614 | 0.0 | 77.99 Neigh | 0.049487 | 0.049487 | 0.049487 | 0.0 | 5.84 Comm | 0.049339 | 0.049339 | 0.049339 | 0.0 | 5.82 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.07 Other | | 0.0871 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 75080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75080 -438.32403 -438.32403 173.51676 20.317853 57.183634 443.0488 -438.32403 0 75100 -438.32478 -438.32478 -2.7906122 -7.6617176 -6.1832523 5.4731334 -438.32478 0 75200 -438.32489 -438.32489 -20.235677 -22.475095 -17.050532 -21.181404 -438.32489 0 75300 -438.3249 -438.3249 -0.20711088 -0.14397564 -0.60128956 0.12393257 -438.3249 0 75400 -438.32491 -438.32491 -0.47008656 -0.92190068 -0.038950721 -0.44940827 -438.32491 0 75500 -438.32491 -438.32491 0.21441553 0.21263997 0.21363693 0.21696968 -438.32491 0 75600 -438.32491 -438.32491 -0.020916655 0.0030436481 -0.092573675 0.026780061 -438.32491 0 75700 -438.32491 -438.32491 -0.030467078 -0.015091003 -0.038939203 -0.037371029 -438.32491 0 75800 -438.32491 -438.32491 4.5126618e-06 2.3531144e-05 3.0942807e-05 -4.0935966e-05 -438.32491 0 75900 -438.32491 -438.32491 -8.0298081e-08 -4.0485605e-06 -3.9638909e-06 7.7715571e-06 -438.32491 0 75929 -438.32491 -438.32491 2.9540067e-09 -5.8651143e-08 1.0417064e-07 -3.6657479e-08 -438.32491 0 Loop time of 0.888246 on 1 procs for 849 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 = -438.324030772 -438.324905476 -438.324905476 Force two-norm initial, final = 0.566367 1.90124e-10 Force max component initial, final = 0.545993 1.28388e-10 Final line search alpha, max atom move = 1 1.28388e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71091 | 0.71091 | 0.71091 | 0.0 | 80.04 Neigh | 0.054635 | 0.054635 | 0.054635 | 0.0 | 6.15 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 2.53 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.0992 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 122 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 : 75929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75929 -438.3154 -438.3154 100.70653 21.847363 33.631465 246.64075 -438.3154 0 76000 -438.31571 -438.31571 -3.6010114 -0.35019113 -12.809688 2.3568448 -438.31571 0 76100 -438.31572 -438.31572 -4.9465464 -6.398533 -3.1594102 -5.2816958 -438.31572 0 76200 -438.31572 -438.31572 -0.053777446 0.11344358 -0.26627803 -0.0084978897 -438.31572 0 76300 -438.31572 -438.31572 0.081659998 0.077309576 0.075095115 0.092575303 -438.31572 0 76400 -438.31572 -438.31572 0.011765418 -0.0045142286 -0.0021688491 0.041979332 -438.31572 0 76500 -438.31572 -438.31572 -0.028980066 -0.018987169 -0.035703111 -0.032249919 -438.31572 0 76600 -438.31572 -438.31572 0.0036484754 0.0022940598 0.0057610424 0.0028903239 -438.31572 0 76700 -438.31572 -438.31572 -6.61096e-05 -5.1364633e-05 -7.5859919e-05 -7.1104249e-05 -438.31572 0 76800 -438.31572 -438.31572 -1.5377103e-07 -8.1520776e-07 5.3637791e-07 -1.8248326e-07 -438.31572 0 76884 -438.31572 -438.31572 -1.0067525e-08 -1.2344636e-08 1.3158045e-08 -3.1015984e-08 -438.31572 0 Loop time of 1.02828 on 1 procs for 955 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.315401112 -438.315721764 -438.315721764 Force two-norm initial, final = 0.317953 4.52736e-11 Force max component initial, final = 0.303981 3.82262e-11 Final line search alpha, max atom move = 1 3.82262e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77671 | 0.77671 | 0.77671 | 0.0 | 75.54 Neigh | 0.077295 | 0.077295 | 0.077295 | 0.0 | 7.52 Comm | 0.027201 | 0.027201 | 0.027201 | 0.0 | 2.65 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.09 Other | | 0.1459 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 90 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 : 76884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76884 -438.31445 -438.31445 13.451321 3.0033998 4.4231201 32.927444 -438.31445 0 76900 -438.3145 -438.3145 -11.791628 -36.384048 -21.842457 22.85162 -438.3145 0 77000 -438.31451 -438.31451 2.238429 4.0651832 1.2276231 1.4224808 -438.31451 0 77100 -438.31451 -438.31451 0.71793525 0.41784637 0.70508016 1.0308792 -438.31451 0 77200 -438.31451 -438.31451 -0.088994142 -0.59459033 -0.14191767 0.46952557 -438.31451 0 77300 -438.31451 -438.31451 -0.0090992713 0.078112373 -0.11714733 0.011737146 -438.31451 0 77400 -438.31451 -438.31451 0.0020949376 0.0031836401 0.0032556311 -0.00015445837 -438.31451 0 77453 -438.31451 -438.31451 -9.682328e-06 -3.1511643e-05 5.0026996e-06 -2.5380405e-06 -438.31451 0 Loop time of 0.741333 on 1 procs for 569 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 = -438.314447635 -438.314512475 -438.314512475 Force two-norm initial, final = 0.054196 3.61048e-07 Force max component initial, final = 0.040585 1.15393e-07 Final line search alpha, max atom move = 1 1.15393e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62506 | 0.62506 | 0.62506 | 0.0 | 84.32 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 3.26 Comm | 0.04774 | 0.04774 | 0.04774 | 0.0 | 6.44 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.08 Other | | 0.0436 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 77453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77453 -438.32106 -438.32106 -73.260681 -16.871538 -24.767507 -178.143 -438.32106 0 77500 -438.32124 -438.32124 -7.2981207 -0.20605788 1.4234527 -23.111757 -438.32124 0 77600 -438.32125 -438.32125 -3.068531 -1.6128298 -5.3470548 -2.2457084 -438.32125 0 77700 -438.32126 -438.32126 -0.48748569 -0.24559666 -1.120225 -0.096635421 -438.32126 0 77800 -438.32126 -438.32126 0.16885234 0.21947112 0.33420106 -0.047115138 -438.32126 0 77900 -438.32126 -438.32126 0.15930575 0.22453815 0.10867115 0.14470794 -438.32126 0 78000 -438.32126 -438.32126 -0.006075192 -0.0067311644 -0.037370282 0.025875871 -438.32126 0 78100 -438.32126 -438.32126 -0.0035319338 -0.041089152 0.0064990561 0.023994294 -438.32126 0 78200 -438.32126 -438.32126 0.0014742767 0.0016621847 0.0015032176 0.0012574278 -438.32126 0 78300 -438.32126 -438.32126 -0.00013854498 -7.6968385e-05 8.1297817e-05 -0.00041996437 -438.32126 0 78400 -438.32126 -438.32126 -4.5847041e-08 -9.1056201e-07 3.9049766e-07 3.8252323e-07 -438.32126 0 78500 -438.32126 -438.32126 1.4160423e-09 2.1134534e-09 3.05323e-08 -2.8397626e-08 -438.32126 0 78593 -438.32126 -438.32126 -3.0487159e-09 -5.8563411e-09 -8.4715689e-09 5.1817622e-09 -438.32126 0 Loop time of 0.797365 on 1 procs for 1140 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 = -438.321057886 -438.321256991 -438.321256991 Force two-norm initial, final = 0.230897 1.56536e-11 Force max component initial, final = 0.219574 1.04413e-11 Final line search alpha, max atom move = 1 1.04413e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56197 | 0.56197 | 0.56197 | 0.0 | 70.48 Neigh | 0.057304 | 0.057304 | 0.057304 | 0.0 | 7.19 Comm | 0.048641 | 0.048641 | 0.048641 | 0.0 | 6.10 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.04 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.15 Other | | 0.1279 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 88 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 : 78593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78593 -438.33554 -438.33554 -147.89047 -22.979837 -49.440238 -371.25134 -438.33554 0 78600 -438.33606 -438.33606 -111.18044 -123.69038 -112.07909 -97.771858 -438.33606 0 78700 -438.33619 -438.33619 8.5490923 4.0190336 12.538218 9.090025 -438.33619 0 78800 -438.3362 -438.3362 1.8591425 3.22104 1.4376746 0.91871275 -438.3362 0 78900 -438.3362 -438.3362 -1.5862847 -1.7100709 -1.1053862 -1.9433969 -438.3362 0 79000 -438.3362 -438.3362 -0.092885229 -0.08326607 -0.04119023 -0.15419939 -438.3362 0 79100 -438.3362 -438.3362 -0.080857689 -0.085748267 -0.084464881 -0.07235992 -438.3362 0 79126 -438.3362 -438.3362 -0.069085794 -0.0088787872 -0.10494264 -0.093435958 -438.3362 0 Loop time of 0.311365 on 1 procs for 533 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.335537014 -438.336199157 -438.336199157 Force two-norm initial, final = 0.475377 0.000177902 Force max component initial, final = 0.457572 0.000129332 Final line search alpha, max atom move = 1 0.000129332 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23006 | 0.23006 | 0.23006 | 0.0 | 73.89 Neigh | 0.02533 | 0.02533 | 0.02533 | 0.0 | 8.14 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 3.96 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.05 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.17 Other | | 0.04297 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 79126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79126 -438.35945 -438.35945 -189.33481 15.705678 -62.711338 -520.99878 -438.35945 0 79200 -438.36068 -438.36068 -0.58162827 -5.0371349 -3.5861593 6.8784094 -438.36068 0 79300 -438.3607 -438.3607 -1.692314 -0.44509722 -1.5708151 -3.0610298 -438.3607 0 79400 -438.36071 -438.36071 -0.95183331 -3.0275106 -2.0377807 2.2097914 -438.36071 0 79500 -438.36071 -438.36071 0.51335402 0.49048349 -0.23182804 1.2814066 -438.36071 0 79600 -438.36071 -438.36071 -0.10672766 -0.097562568 -0.16417874 -0.058441658 -438.36071 0 79700 -438.36071 -438.36071 -0.034567272 -0.039503528 -0.028878676 -0.035319612 -438.36071 0 79795 -438.36071 -438.36071 -1.706489e-06 -0.0072948168 -0.010073928 0.017363626 -438.36071 0 Loop time of 0.461851 on 1 procs for 669 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 = -438.35944837 -438.360711045 -438.360711045 Force two-norm initial, final = 0.663863 3.18821e-05 Force max component initial, final = 0.642078 2.14002e-05 Final line search alpha, max atom move = 1 2.14002e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3317 | 0.3317 | 0.3317 | 0.0 | 71.82 Neigh | 0.039742 | 0.039742 | 0.039742 | 0.0 | 8.60 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 6.50 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.15 Other | | 0.05953 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 132 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 : 79795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79795 -438.39585 -438.39585 -197.47883 102.7084 -65.773712 -629.37119 -438.39585 0 79800 -438.39613 -438.39613 -139.31726 -91.200388 -62.588342 -264.16306 -438.39613 0 79900 -438.39773 -438.39773 -5.7042409 -7.4178788 -5.2265354 -4.4683084 -438.39773 0 80000 -438.39774 -438.39774 3.432463 2.8618631 3.7401439 3.695382 -438.39774 0 80100 -438.39774 -438.39774 0.56484138 0.53456795 0.54555014 0.61440604 -438.39774 0 80200 -438.39774 -438.39774 -0.11494857 -0.099865021 -0.027822689 -0.21715799 -438.39774 0 80300 -438.39774 -438.39774 -0.007804882 -0.018152263 -0.018922922 0.013660539 -438.39774 0 80381 -438.39774 -438.39774 -0.001685922 -0.0026230534 -0.018474557 0.016039844 -438.39774 0 Loop time of 0.714236 on 1 procs for 586 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 = -438.395847955 -438.397742286 -438.397742286 Force two-norm initial, final = 0.809482 3.26086e-05 Force max component initial, final = 0.775539 2.2763e-05 Final line search alpha, max atom move = 1 2.2763e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52773 | 0.52773 | 0.52773 | 0.0 | 73.89 Neigh | 0.061819 | 0.061819 | 0.061819 | 0.0 | 8.66 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 2.14 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.1085 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 110 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 : 80381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80381 -438.44844 -438.44844 -191.32067 213.33408 -66.722014 -720.57408 -438.44844 0 80400 -438.45067 -438.45067 -130.48505 -178.29309 -83.524589 -129.63746 -438.45067 0 80500 -438.45103 -438.45103 -46.247277 -58.572955 -50.458114 -29.710762 -438.45103 0 80600 -438.45104 -438.45104 -0.38063328 0.2244232 -0.38749558 -0.97882746 -438.45104 0 80700 -438.45105 -438.45105 -0.78915983 0.037719564 -1.2257045 -1.1794945 -438.45105 0 80800 -438.45105 -438.45105 0.22750603 0.055491934 0.45428575 0.17274041 -438.45105 0 80900 -438.45105 -438.45105 0.016988692 0.092414464 0.041589767 -0.083038156 -438.45105 0 81000 -438.45105 -438.45105 0.012434091 0.008717592 0.011582778 0.017001903 -438.45105 0 81048 -438.45105 -438.45105 0.0079424187 0.0078090782 0.004351149 0.011667029 -438.45105 0 Loop time of 0.391099 on 1 procs for 667 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 = -438.448440753 -438.451045376 -438.451045376 Force two-norm initial, final = 0.950791 2.50378e-05 Force max component initial, final = 0.887798 1.43772e-05 Final line search alpha, max atom move = 1 1.43772e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28345 | 0.28345 | 0.28345 | 0.0 | 72.47 Neigh | 0.042552 | 0.042552 | 0.042552 | 0.0 | 10.88 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 4.47 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.05 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.18 Other | | 0.04673 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 154 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 : 81048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81048 -438.52076 -438.52076 -165.04084 348.41511 -61.973886 -781.56375 -438.52076 0 81100 -438.52373 -438.52373 -7.1888904 -9.5354465 -11.103761 -0.92746322 -438.52373 0 81200 -438.52394 -438.52394 3.6596419 9.8103244 3.2916319 -2.1230306 -438.52394 0 81300 -438.52397 -438.52397 -6.1177773 -4.781742 -15.495588 1.9239986 -438.52397 0 81400 -438.52397 -438.52397 -0.15148286 -0.04248751 -0.33659005 -0.075371016 -438.52397 0 81500 -438.52397 -438.52397 -0.044159872 0.06861081 -0.055266972 -0.14582345 -438.52397 0 81600 -438.52397 -438.52397 -0.037238894 -0.12684901 -0.0090635045 0.024195833 -438.52397 0 81700 -438.52397 -438.52397 -0.20302081 -0.23385121 -0.25098151 -0.12422971 -438.52397 0 81800 -438.52397 -438.52397 0.13263252 0.19310283 0.12102069 0.083774042 -438.52397 0 81900 -438.52397 -438.52397 0.064975285 0.025760297 0.069720971 0.099444589 -438.52397 0 82000 -438.52397 -438.52397 0.22737489 0.24627778 0.25047899 0.18536791 -438.52397 0 82100 -438.52397 -438.52397 0.085963677 0.03641011 0.091088204 0.13039272 -438.52397 0 82200 -438.52397 -438.52397 -0.061571694 -0.056486357 -0.093624096 -0.034604629 -438.52397 0 82288 -438.52397 -438.52397 -0.00059986379 -0.0070394272 -0.0047820001 0.010021836 -438.52397 0 Loop time of 1.06726 on 1 procs for 1240 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.520758505 -438.523972606 -438.523972606 Force two-norm initial, final = 1.07834 1.90621e-05 Force max component initial, final = 0.962796 1.23491e-05 Final line search alpha, max atom move = 1 1.23491e-05 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80894 | 0.80894 | 0.80894 | 0.0 | 75.80 Neigh | 0.075417 | 0.075417 | 0.075417 | 0.0 | 7.07 Comm | 0.030032 | 0.030032 | 0.030032 | 0.0 | 2.81 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.03 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.13 Other | | 0.1512 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 208 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 : 82288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82288 -438.61457 -438.61457 -87.528508 550.03823 -41.623047 -771.00071 -438.61457 0 82300 -438.61705 -438.61705 -87.124468 -60.183128 -81.192099 -119.99818 -438.61705 0 82400 -438.61785 -438.61785 1.9015342 1.9070993 -2.6495476 6.4470507 -438.61785 0 82500 -438.61788 -438.61788 0.9156992 1.3947866 1.481044 -0.12873295 -438.61788 0 82600 -438.61788 -438.61788 -0.052945802 0.18017151 -0.018485356 -0.32052356 -438.61788 0 82700 -438.61788 -438.61788 0.00037406473 -0.001759354 0.0043903416 -0.0015087933 -438.61788 0 82800 -438.61788 -438.61788 -0.00028417334 -0.00016106031 -4.9708328e-05 -0.00064175137 -438.61788 0 82900 -438.61788 -438.61788 1.0083873e-06 -4.6562216e-06 -7.1445441e-06 1.4825928e-05 -438.61788 0 83000 -438.61788 -438.61788 -3.1312124e-09 1.5904161e-08 -1.7896591e-08 -7.4012066e-09 -438.61788 0 83100 -438.61788 -438.61788 2.3933878e-10 3.330125e-09 3.0296329e-10 -2.9150719e-09 -438.61788 0 83159 -438.61788 -438.61788 -1.7920633e-09 -1.6969048e-09 -1.2613388e-09 -2.4179463e-09 -438.61788 0 Loop time of 0.546228 on 1 procs for 871 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 = -438.614573464 -438.617884609 -438.617884609 Force two-norm initial, final = 1.18582 4.18872e-12 Force max component initial, final = 0.949645 2.97938e-12 Final line search alpha, max atom move = 1 2.97938e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41139 | 0.41139 | 0.41139 | 0.0 | 75.32 Neigh | 0.032522 | 0.032522 | 0.032522 | 0.0 | 5.95 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 3.51 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.06 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.16 Other | | 0.08196 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 133 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 : 83159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83159 -438.72697 -438.72697 75.700153 883.99487 -4.0875112 -652.8069 -438.72697 0 83200 -438.72957 -438.72957 18.345301 29.466212 17.750959 7.8187317 -438.72957 0 83300 -438.72972 -438.72972 2.2784947 8.2506473 -1.052994 -0.36216929 -438.72972 0 83400 -438.72974 -438.72974 -1.0234884 -2.433226 1.5529919 -2.1902311 -438.72974 0 83500 -438.72974 -438.72974 -0.12132368 -0.16744239 2.3213706 -2.5178992 -438.72974 0 83600 -438.72974 -438.72974 -0.0024498438 -0.0037112758 -0.004108282 0.00047002648 -438.72974 0 83700 -438.72974 -438.72974 -0.00016079918 -2.9933786e-05 9.0237388e-05 -0.00054270113 -438.72974 0 83800 -438.72974 -438.72974 -1.4872196e-05 0.00022401663 5.6350699e-05 -0.00032498392 -438.72974 0 83900 -438.72974 -438.72974 -2.6634603e-08 -1.4187032e-06 8.571333e-07 4.8166604e-07 -438.72974 0 84000 -438.72974 -438.72974 1.0503118e-09 6.8915145e-09 -4.5402126e-09 7.9963334e-10 -438.72974 0 84057 -438.72974 -438.72974 3.0561608e-09 2.5126916e-10 6.1941292e-09 2.7230841e-09 -438.72974 0 Loop time of 0.986269 on 1 procs for 898 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 = -438.726974741 -438.729744139 -438.729744139 Force two-norm initial, final = 1.36389 9.33355e-12 Force max component initial, final = 1.08871 7.63101e-12 Final line search alpha, max atom move = 1 7.63101e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82238 | 0.82238 | 0.82238 | 0.0 | 83.38 Neigh | 0.0561 | 0.0561 | 0.0561 | 0.0 | 5.69 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 3.34 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.03 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.10 Other | | 0.07362 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 147 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 : 84057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84057 -438.85131 -438.85131 283.35863 1273.9424 35.636955 -459.50344 -438.85131 0 84100 -438.85329 -438.85329 61.51011 118.50285 9.181296 56.846185 -438.85329 0 84200 -438.85341 -438.85341 -0.36421822 3.6245453 -11.585045 6.8678455 -438.85341 0 84300 -438.85342 -438.85342 0.16220644 0.44319292 -0.039793634 0.083220034 -438.85342 0 84400 -438.85342 -438.85342 0.09413685 0.077724996 0.11082455 0.093861009 -438.85342 0 84500 -438.85342 -438.85342 0.00082722386 0.0016619468 0.00064798298 0.0001717418 -438.85342 0 84600 -438.85342 -438.85342 0.0008673212 0.0016350102 0.00097481511 -7.8616587e-06 -438.85342 0 84700 -438.85342 -438.85342 0.00074426973 0.0034276018 0.0006115308 -0.0018063234 -438.85342 0 84800 -438.85342 -438.85342 0.0022158687 0.002141803 0.0020689422 0.0024368608 -438.85342 0 84900 -438.85342 -438.85342 -1.6593577e-05 -1.4686141e-05 -1.5257889e-05 -1.9836702e-05 -438.85342 0 84932 -438.85342 -438.85342 -9.0064585e-09 -3.6999415e-08 -3.3354245e-08 4.3334285e-08 -438.85342 0 Loop time of 0.741429 on 1 procs for 875 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 = -438.851308341 -438.85342398 -438.85342398 Force two-norm initial, final = 1.67206 1.49123e-09 Force max component initial, final = 1.56898 4.46491e-10 Final line search alpha, max atom move = 1 4.46491e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55918 | 0.55918 | 0.55918 | 0.0 | 75.42 Neigh | 0.043629 | 0.043629 | 0.043629 | 0.0 | 5.88 Comm | 0.071059 | 0.071059 | 0.071059 | 0.0 | 9.58 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.05 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.12 Other | | 0.06626 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 109 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 : 84932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84932 -438.97499 -438.97499 211.65598 1097.8721 5.106 -468.0101 -438.97499 0 85000 -438.97705 -438.97705 -40.141562 -30.470938 -41.558298 -48.39545 -438.97705 0 85100 -438.97712 -438.97712 -0.38793753 -0.47974622 -0.52649495 -0.15757143 -438.97712 0 85200 -438.97713 -438.97713 4.5345945 2.785218 5.8379859 4.9805794 -438.97713 0 85300 -438.97713 -438.97713 0.013890805 0.019426488 0.012833069 0.0094128593 -438.97713 0 85400 -438.97713 -438.97713 -0.0007627354 0.00098979852 -0.0033413843 6.337961e-05 -438.97713 0 85444 -438.97713 -438.97713 -0.00021378942 -0.0014126823 0.00011114733 0.00066016671 -438.97713 0 Loop time of 0.327891 on 1 procs for 512 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 = -438.974987335 -438.977126621 -438.977126621 Force two-norm initial, final = 1.47457 2.05539e-06 Force max component initial, final = 1.35236 1.73837e-06 Final line search alpha, max atom move = 1 1.73837e-06 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21722 | 0.21722 | 0.21722 | 0.0 | 66.25 Neigh | 0.045867 | 0.045867 | 0.045867 | 0.0 | 13.99 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 3.56 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.06 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.14 Other | | 0.05249 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 85444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85444 -439.08026 -439.08026 -379.50944 -137.21905 -102.5008 -898.80848 -439.08026 0 85500 -439.08717 -439.08717 -4.3116713 57.099057 5.7410339 -75.775105 -439.08717 0 85600 -439.08744 -439.08744 -17.884788 12.509469 -8.9607306 -57.203101 -439.08744 0 85700 -439.08753 -439.08753 10.831782 8.7305926 11.768409 11.996344 -439.08753 0 85800 -439.08755 -439.08755 -0.85411229 -0.83546107 0.084541611 -1.8114174 -439.08755 0 85900 -439.08756 -439.08756 -0.12331253 -0.078938218 -0.013584217 -0.27741515 -439.08756 0 86000 -439.08756 -439.08756 -0.029365588 -0.06337005 -0.04703239 0.022305678 -439.08756 0 86100 -439.08756 -439.08756 -0.10028987 -0.10585801 -0.23008513 0.035073537 -439.08756 0 86200 -439.08756 -439.08756 0.00044564502 0.0069405736 -0.0093591411 0.0037555025 -439.08756 0 86300 -439.08756 -439.08756 1.6523257e-05 0.00027856015 -0.00032576791 9.677753e-05 -439.08756 0 86398 -439.08756 -439.08756 3.1935747e-07 5.3197212e-07 6.5343597e-07 -2.2733569e-07 -439.08756 0 Loop time of 1.02921 on 1 procs for 954 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 = -439.080256863 -439.087556042 -439.087556042 Force two-norm initial, final = 1.16442 1.28965e-09 Force max component initial, final = 1.1073 8.04781e-10 Final line search alpha, max atom move = 1 8.04781e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7896 | 0.7896 | 0.7896 | 0.0 | 76.72 Neigh | 0.094685 | 0.094685 | 0.094685 | 0.0 | 9.20 Comm | 0.078866 | 0.078866 | 0.078866 | 0.0 | 7.66 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.03 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.10 Other | | 0.06481 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 86398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86398 -439.17061 -439.17061 -965.11507 -1407.7101 -157.81615 -1329.819 -439.17061 0 86400 -439.17178 -439.17178 -282.43286 -253.32784 -518.9332 -75.03754 -439.17178 0 86500 -439.18532 -439.18532 7.9721979 33.16442 34.602288 -43.850114 -439.18532 0 86600 -439.18546 -439.18546 8.7920377 6.7638743 4.2088054 15.403433 -439.18546 0 86700 -439.18549 -439.18549 -1.3971302 -2.344812 0.83119271 -2.6777713 -439.18549 0 86800 -439.18549 -439.18549 5.8597765 9.6372153 3.6826881 4.2594259 -439.18549 0 86900 -439.18549 -439.18549 -0.0073982132 -0.0033512711 0.0018143994 -0.020657768 -439.18549 0 87000 -439.18549 -439.18549 -0.043820129 -0.043368049 -0.050800921 -0.037291417 -439.18549 0 87100 -439.18549 -439.18549 -0.0082216671 -0.005079471 -0.01087503 -0.0087105007 -439.18549 0 87200 -439.18549 -439.18549 -6.8905934e-07 -1.4292635e-06 -2.7693425e-07 -3.6098028e-07 -439.18549 0 87300 -439.18549 -439.18549 -1.5739419e-08 -4.7302259e-08 -8.1967996e-09 8.2808006e-09 -439.18549 0 87395 -439.18549 -439.18549 4.0847165e-09 3.2478604e-09 2.7454609e-09 6.2608283e-09 -439.18549 0 Loop time of 1.19842 on 1 procs for 997 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 = -439.170612386 -439.185494013 -439.185494013 Force two-norm initial, final = 2.43004 9.37833e-12 Force max component initial, final = 1.7338 7.70975e-12 Final line search alpha, max atom move = 1 7.70975e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83465 | 0.83465 | 0.83465 | 0.0 | 69.65 Neigh | 0.19815 | 0.19815 | 0.19815 | 0.0 | 16.53 Comm | 0.041381 | 0.041381 | 0.041381 | 0.0 | 3.45 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.03 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.10 Other | | 0.1227 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 87395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87395 -439.25864 -439.25864 -1051.7775 -1701.261 -111.25328 -1342.8181 -439.25864 0 87400 -439.26105 -439.26105 -896.56443 -1020.484 -685.46603 -983.74321 -439.26105 0 87500 -439.2744 -439.2744 -32.287139 -52.021324 -12.105023 -32.73507 -439.2744 0 87600 -439.27458 -439.27458 5.6197963 8.8188628 -2.7069511 10.747477 -439.27458 0 87700 -439.2746 -439.2746 0.26007807 3.0540955 -3.3754966 1.1016353 -439.2746 0 87800 -439.2746 -439.2746 4.0770694 6.0094052 2.5212397 3.7005634 -439.2746 0 87900 -439.2746 -439.2746 0.00022189633 -0.0052020579 0.00021083924 0.0056569077 -439.2746 0 87986 -439.2746 -439.2746 0.0022527503 0.0057840537 0.00048307816 0.00049111913 -439.2746 0 Loop time of 0.350467 on 1 procs for 591 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 = -439.258640872 -439.274601455 -439.274601455 Force two-norm initial, final = 2.70733 7.21201e-06 Force max component initial, final = 2.09404 7.1218e-06 Final line search alpha, max atom move = 1 7.1218e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23341 | 0.23341 | 0.23341 | 0.0 | 66.60 Neigh | 0.066669 | 0.066669 | 0.066669 | 0.0 | 19.02 Comm | 0.014453 | 0.014453 | 0.014453 | 0.0 | 4.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.14 Other | | 0.03529 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 204 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 : 87986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87986 -439.33379 -439.33379 -815.0562 -1369.463 -22.029107 -1053.6765 -439.33379 0 88000 -439.34091 -439.34091 -567.29348 -560.9835 -424.44619 -716.45074 -439.34091 0 88100 -439.34406 -439.34406 1.0782761 -1.8079498 0.68744159 4.3553367 -439.34406 0 88200 -439.34418 -439.34418 2.5157353 1.9632955 2.0830632 3.5008471 -439.34418 0 88300 -439.3442 -439.3442 0.23158589 0.38432769 0.26480868 0.045621306 -439.3442 0 88400 -439.34421 -439.34421 0.028176436 0.046705821 -0.0042545642 0.042078052 -439.34421 0 88500 -439.34421 -439.34421 0.0068398765 0.021886854 0.010546949 -0.011914173 -439.34421 0 88600 -439.34421 -439.34421 0.00019041289 0.00034351311 0.00042846983 -0.00020074427 -439.34421 0 88700 -439.34421 -439.34421 -9.73152e-07 7.0985356e-06 1.2228807e-05 -2.2246799e-05 -439.34421 0 88800 -439.34421 -439.34421 2.2645838e-08 6.9814288e-08 -4.1254959e-08 3.9378187e-08 -439.34421 0 88900 -439.34421 -439.34421 3.1545765e-09 4.2054114e-09 5.7912114e-09 -5.328932e-10 -439.34421 0 89000 -439.34421 -439.34421 -1.4723645e-09 -8.9722528e-10 -2.4919973e-09 -1.0278709e-09 -439.34421 0 89066 -439.34421 -439.34421 3.525076e-09 3.8858594e-09 3.9839773e-09 2.7053914e-09 -439.34421 0 Loop time of 0.885548 on 1 procs for 1080 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 = -439.333791464 -439.344206982 -439.344206982 Force two-norm initial, final = 2.15555 7.70439e-12 Force max component initial, final = 1.68455 4.89492e-12 Final line search alpha, max atom move = 1 4.89492e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5752 | 0.5752 | 0.5752 | 0.0 | 64.95 Neigh | 0.10632 | 0.10632 | 0.10632 | 0.0 | 12.01 Comm | 0.055274 | 0.055274 | 0.055274 | 0.0 | 6.24 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.04 Modify | 0.016972 | 0.016972 | 0.016972 | 0.0 | 1.92 Other | | 0.1314 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 223 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 : 89066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89066 -439.38058 -439.38058 -516.22865 -953.21991 80.731093 -676.19713 -439.38058 0 89100 -439.38527 -439.38527 1.25727 56.972813 -0.53215655 -52.668847 -439.38527 0 89200 -439.38556 -439.38556 -27.051975 -39.795528 -8.210676 -33.14972 -439.38556 0 89300 -439.38559 -439.38559 0.52501651 3.6045112 -1.3480659 -0.68139572 -439.38559 0 89400 -439.3856 -439.3856 0.89157052 2.330657 0.33287193 0.011182638 -439.3856 0 89500 -439.3856 -439.3856 0.14638141 0.021125964 0.27329243 0.14472585 -439.3856 0 89600 -439.3856 -439.3856 0.022314137 -0.044680974 0.07615224 0.035471145 -439.3856 0 89700 -439.3856 -439.3856 0.0050669961 0.0053814762 -0.0072224958 0.017042008 -439.3856 0 89800 -439.3856 -439.3856 4.5523839e-06 -0.0025959178 0.00018870426 0.0024208707 -439.3856 0 89858 -439.3856 -439.3856 6.210592e-07 1.118086e-05 -6.3579695e-06 -2.9597128e-06 -439.3856 0 Loop time of 0.583939 on 1 procs for 792 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 = -439.380578391 -439.385598974 -439.385598974 Force two-norm initial, final = 1.46078 1.73144e-08 Force max component initial, final = 1.17198 1.3752e-08 Final line search alpha, max atom move = 1 1.3752e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41396 | 0.41396 | 0.41396 | 0.0 | 70.89 Neigh | 0.066354 | 0.066354 | 0.066354 | 0.0 | 11.36 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 7.53 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.05 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.16 Other | | 0.05843 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 177 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 : 89858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89858 -439.3966 -439.3966 -148.42546 -475.10963 217.07828 -187.24503 -439.3966 0 89900 -439.398 -439.398 -33.390848 -62.777894 2.5220213 -39.91667 -439.398 0 90000 -439.39805 -439.39805 -3.3165823 -2.6755938 -3.9430824 -3.3310706 -439.39805 0 90100 -439.39807 -439.39807 6.3363719 9.7747889 5.9440809 3.2902459 -439.39807 0 90200 -439.39807 -439.39807 -0.028280645 -0.022203386 -0.07686998 0.01423143 -439.39807 0 90300 -439.39807 -439.39807 -0.0007487143 -0.00019572211 -0.00046616767 -0.0015842531 -439.39807 0 90400 -439.39807 -439.39807 7.3207943e-07 -5.1204625e-06 7.949283e-06 -6.3258223e-07 -439.39807 0 90500 -439.39807 -439.39807 -5.4843005e-08 -4.1413783e-08 -5.2261518e-08 -7.0853714e-08 -439.39807 0 90515 -439.39807 -439.39807 -9.2539442e-10 3.7322021e-09 4.9811074e-09 -1.1489493e-08 -439.39807 0 Loop time of 0.575406 on 1 procs for 657 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.396600195 -439.398073208 -439.398073208 Force two-norm initial, final = 0.693317 1.74274e-11 Force max component initial, final = 0.583973 1.41218e-11 Final line search alpha, max atom move = 1 1.41218e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47164 | 0.47164 | 0.47164 | 0.0 | 81.97 Neigh | 0.03793 | 0.03793 | 0.03793 | 0.0 | 6.59 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 2.86 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.04 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.04849 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 90515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90515 -439.38536 -439.38536 175.52915 83.417476 202.30578 240.86421 -439.38536 0 90600 -439.38583 -439.38583 12.248979 18.871142 6.4639106 11.411885 -439.38583 0 90700 -439.38584 -439.38584 -0.20783705 -0.28497146 -0.22159713 -0.11694257 -439.38584 0 90800 -439.38584 -439.38584 -0.21710626 -0.0081923778 -0.10808606 -0.53504034 -439.38584 0 90900 -439.38584 -439.38584 0.0027839511 -0.0089162599 -0.0047805886 0.022048702 -439.38584 0 91000 -439.38584 -439.38584 -0.001424794 -0.00105367 -0.0016245 -0.001596212 -439.38584 0 91027 -439.38584 -439.38584 2.5781118e-06 -4.4209398e-06 1.5473173e-05 -3.3178979e-06 -439.38584 0 Loop time of 0.533585 on 1 procs for 512 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 = -439.385364316 -439.385838175 -439.385838175 Force two-norm initial, final = 0.408487 3.25347e-08 Force max component initial, final = 0.296029 1.90172e-08 Final line search alpha, max atom move = 1 1.90172e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45051 | 0.45051 | 0.45051 | 0.0 | 84.43 Neigh | 0.027498 | 0.027498 | 0.027498 | 0.0 | 5.15 Comm | 0.023411 | 0.023411 | 0.023411 | 0.0 | 4.39 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.03153 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 60 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 : 91027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91027 -439.36964 -439.36964 230.10674 -92.709187 453.1946 329.8348 -439.36964 0 91100 -439.37066 -439.37066 0.29223796 0.14590453 3.4888513 -2.7580419 -439.37066 0 91200 -439.37068 -439.37068 -0.12717557 1.6237522 -0.43104808 -1.5742309 -439.37068 0 91300 -439.37069 -439.37069 1.486135 1.4743962 2.7353876 0.24862127 -439.37069 0 91400 -439.37069 -439.37069 0.01057405 0.0089973564 0.0098672729 0.012857522 -439.37069 0 91500 -439.37069 -439.37069 0.00022470515 0.00027446174 0.00020424742 0.00019540629 -439.37069 0 91600 -439.37069 -439.37069 8.3251312e-07 1.4296783e-06 1.5937703e-06 -5.2590924e-07 -439.37069 0 91607 -439.37069 -439.37069 -1.9843383e-06 -2.7389028e-05 -1.084562e-06 2.2520576e-05 -439.37069 0 Loop time of 0.668749 on 1 procs for 580 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 = -439.369640819 -439.370687667 -439.370687667 Force two-norm initial, final = 0.708385 4.38384e-08 Force max component initial, final = 0.55704 3.36807e-08 Final line search alpha, max atom move = 1 3.36807e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52889 | 0.52889 | 0.52889 | 0.0 | 79.09 Neigh | 0.054473 | 0.054473 | 0.054473 | 0.0 | 8.15 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 5.11 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.08 Other | | 0.05047 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 97 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 : 91607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91607 -439.33327 -439.33327 395.99364 55.098207 592.17736 540.70535 -439.33327 0 91700 -439.33533 -439.33533 -37.760581 -47.975028 -30.644386 -34.662329 -439.33533 0 91800 -439.33534 -439.33534 0.36124548 3.4026466 2.2571998 -4.5761099 -439.33534 0 91900 -439.33534 -439.33534 1.0824748 1.7037124 0.32541442 1.2182976 -439.33534 0 92000 -439.33534 -439.33534 -0.091682438 -0.18280866 0.065147055 -0.1573857 -439.33534 0 92100 -439.33534 -439.33534 -0.093088643 -0.1486212 -0.054491876 -0.076152851 -439.33534 0 92200 -439.33534 -439.33534 -0.0044474172 -0.022825659 0.00296896 0.0065144472 -439.33534 0 92300 -439.33534 -439.33534 -0.011445528 -0.012906116 -0.0059604924 -0.015469975 -439.33534 0 92400 -439.33534 -439.33534 1.785541e-05 8.9559313e-05 9.0625177e-05 -0.00012661826 -439.33534 0 92500 -439.33534 -439.33534 -2.0922735e-07 -1.7145879e-07 -3.0569736e-07 -1.5052591e-07 -439.33534 0 92516 -439.33534 -439.33534 -5.3567158e-08 -1.6391158e-08 -3.322309e-08 -1.1108722e-07 -439.33534 0 Loop time of 1.07714 on 1 procs for 909 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 = -439.33326781 -439.335342106 -439.335342106 Force two-norm initial, final = 1.00326 1.64659e-10 Force max component initial, final = 0.727957 1.36564e-10 Final line search alpha, max atom move = 1 1.36564e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84378 | 0.84378 | 0.84378 | 0.0 | 78.34 Neigh | 0.049541 | 0.049541 | 0.049541 | 0.0 | 4.60 Comm | 0.047907 | 0.047907 | 0.047907 | 0.0 | 4.45 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.10 Other | | 0.1346 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 135 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 : 92516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92516 -439.28003 -439.28003 535.19037 170.58715 737.37885 697.60511 -439.28003 0 92600 -439.28315 -439.28315 2.6313358 0.88818577 0.19647477 6.8093468 -439.28315 0 92700 -439.28318 -439.28318 -0.76272693 -0.23718017 -0.2851909 -1.7658097 -439.28318 0 92800 -439.28318 -439.28318 -0.0076499469 0.020153654 -0.020248943 -0.022854552 -439.28318 0 92900 -439.28318 -439.28318 -0.038674618 -0.036873177 -0.029095804 -0.050054874 -439.28318 0 93000 -439.28318 -439.28318 -2.1689802e-06 -7.3292484e-05 2.2347783e-05 4.4437761e-05 -439.28318 0 93100 -439.28318 -439.28318 -7.7505738e-06 1.8368939e-05 -5.4546759e-05 1.2926098e-05 -439.28318 0 93177 -439.28318 -439.28318 2.2962811e-09 -3.7342375e-07 -5.6230423e-08 4.3654302e-07 -439.28318 0 Loop time of 0.794325 on 1 procs for 661 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 = -439.28003252 -439.283184686 -439.283184686 Force two-norm initial, final = 1.28374 9.55465e-10 Force max component initial, final = 0.906639 5.36807e-10 Final line search alpha, max atom move = 1 5.36807e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61656 | 0.61656 | 0.61656 | 0.0 | 77.62 Neigh | 0.052251 | 0.052251 | 0.052251 | 0.0 | 6.58 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 3.29 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.08 Other | | 0.09856 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 93177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93177 -439.21472 -439.21472 624.34685 250.41694 835.49788 787.12574 -439.21472 0 93200 -439.21823 -439.21823 -42.178377 -99.87017 -107.85502 81.190059 -439.21823 0 93300 -439.2187 -439.2187 -15.702459 -8.0403111 -20.529703 -18.537364 -439.2187 0 93400 -439.21872 -439.21872 -1.8153847 -1.5802082 -1.1672013 -2.6987446 -439.21872 0 93500 -439.21872 -439.21872 -0.033943714 0.34782705 0.023929815 -0.47358801 -439.21872 0 93600 -439.21872 -439.21872 -0.038907378 -0.0643614 -0.052868536 0.00050780184 -439.21872 0 93700 -439.21872 -439.21872 -0.014655958 -0.011978949 0.068301654 -0.10029058 -439.21872 0 93800 -439.21872 -439.21872 -0.096684629 -0.12867402 -0.068052272 -0.093327596 -439.21872 0 93900 -439.21872 -439.21872 -0.71311418 -0.94375732 -0.53468099 -0.66090422 -439.21872 0 94000 -439.21872 -439.21872 0.0016693709 0.0015143198 0.0019374471 0.0015563458 -439.21872 0 94100 -439.21872 -439.21872 -2.0248736e-05 -6.1229358e-05 2.1346259e-05 -2.0863109e-05 -439.21872 0 94200 -439.21872 -439.21872 -1.2439091e-05 -1.0422087e-05 -2.4653638e-05 -2.2415495e-06 -439.21872 0 94300 -439.21872 -439.21872 -1.8646403e-07 -1.4536615e-07 -2.2502633e-07 -1.8899961e-07 -439.21872 0 94400 -439.21872 -439.21872 6.1171794e-09 1.2683615e-08 9.1446989e-09 -3.4767757e-09 -439.21872 0 94439 -439.21872 -439.21872 1.9873925e-09 -2.3430776e-09 6.0094897e-09 2.2957653e-09 -439.21872 0 Loop time of 1.14045 on 1 procs for 1262 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 = -439.214718646 -439.218720775 -439.218720775 Force two-norm initial, final = 1.46425 9.13521e-12 Force max component initial, final = 1.02757 7.39067e-12 Final line search alpha, max atom move = 1 7.39067e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84405 | 0.84405 | 0.84405 | 0.0 | 74.01 Neigh | 0.095839 | 0.095839 | 0.095839 | 0.0 | 8.40 Comm | 0.04923 | 0.04923 | 0.04923 | 0.0 | 4.32 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.04 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.12 Other | | 0.1495 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 162 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 : 94439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94439 -439.14585 -439.14585 604.48125 237.08826 814.88013 761.47535 -439.14585 0 94500 -439.14965 -439.14965 8.1450819 6.5787263 6.9809261 10.875593 -439.14965 0 94600 -439.14979 -439.14979 -7.1605698 -9.3488976 -6.6954086 -5.4374031 -439.14979 0 94700 -439.14982 -439.14982 0.39713406 0.75804457 -0.52230653 0.95566414 -439.14982 0 94800 -439.14982 -439.14982 -0.13155247 -0.2277426 -0.11864817 -0.048266635 -439.14982 0 94900 -439.14982 -439.14982 -0.019334102 0.12613203 -0.0035640376 -0.18057029 -439.14982 0 95000 -439.14982 -439.14982 -0.036821755 -0.11164465 -0.10449986 0.10567925 -439.14982 0 95100 -439.14982 -439.14982 -0.13121383 -0.098344038 -0.14533558 -0.14996187 -439.14982 0 95200 -439.14982 -439.14982 0.0043479548 -0.00060015215 0.0050760113 0.0085680051 -439.14982 0 95300 -439.14982 -439.14982 1.1831001e-06 1.0325983e-05 3.7344881e-05 -4.4121563e-05 -439.14982 0 95326 -439.14982 -439.14982 -1.6503165e-06 -4.0126063e-05 1.7906154e-05 1.7268959e-05 -439.14982 0 Loop time of 0.996896 on 1 procs for 887 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 = -439.145851651 -439.149816377 -439.149816377 Force two-norm initial, final = 1.42066 6.91471e-08 Force max component initial, final = 1.00257 4.9396e-08 Final line search alpha, max atom move = 1 4.9396e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73109 | 0.73109 | 0.73109 | 0.0 | 73.34 Neigh | 0.11885 | 0.11885 | 0.11885 | 0.0 | 11.92 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.32 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.03 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.11 Other | | 0.1224 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 167 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 : 95326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95326 -439.08444 -439.08444 516.94341 184.6842 709.48939 656.65664 -439.08444 0 95400 -439.08763 -439.08763 33.885258 59.070384 51.16778 -8.5823904 -439.08763 0 95500 -439.08769 -439.08769 10.750904 17.054134 -8.5055871 23.704165 -439.08769 0 95600 -439.08769 -439.08769 1.2091095 0.93306259 1.5164686 1.1777971 -439.08769 0 95700 -439.08769 -439.08769 0.065223004 0.16733287 0.035421225 -0.0070850867 -439.08769 0 95800 -439.08769 -439.08769 0.0010769322 0.0057463933 -0.0055496233 0.0030340266 -439.08769 0 95900 -439.08769 -439.08769 0.0010259985 0.00069697655 0.00080067848 0.0015803405 -439.08769 0 96000 -439.08769 -439.08769 8.5289982e-05 0.00024287829 0.00023181333 -0.00021882167 -439.08769 0 96100 -439.08769 -439.08769 -2.5569861e-08 -2.0496458e-08 -2.6996271e-08 -2.9216853e-08 -439.08769 0 96200 -439.08769 -439.08769 -6.4853534e-09 3.9698659e-09 -8.5179485e-09 -1.4907978e-08 -439.08769 0 96265 -439.08769 -439.08769 8.2885219e-10 4.0800989e-09 3.6280234e-09 -5.2215657e-09 -439.08769 0 Loop time of 0.695615 on 1 procs for 939 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 = -439.084439984 -439.087694578 -439.087694578 Force two-norm initial, final = 1.22587 1.00511e-11 Force max component initial, final = 0.87323 6.42791e-12 Final line search alpha, max atom move = 1 6.42791e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52498 | 0.52498 | 0.52498 | 0.0 | 75.47 Neigh | 0.077857 | 0.077857 | 0.077857 | 0.0 | 11.19 Comm | 0.030664 | 0.030664 | 0.030664 | 0.0 | 4.41 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.13 Other | | 0.06099 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 96265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96265 -439.04172 -439.04172 409.66388 157.68337 555.15001 516.15827 -439.04172 0 96300 -439.04373 -439.04373 -11.003327 -7.4184011 -7.9788653 -17.612716 -439.04373 0 96400 -439.04397 -439.04397 -8.6429547 -9.6983523 6.6142505 -22.844762 -439.04397 0 96500 -439.04398 -439.04398 -0.43920685 0.63209971 -2.717449 0.76772871 -439.04398 0 96600 -439.04398 -439.04398 -0.19936045 -0.53459555 -0.41262894 0.34914313 -439.04398 0 96700 -439.04398 -439.04398 -0.00045852325 -0.0016914141 0.00054108376 -0.00022523941 -439.04398 0 96786 -439.04398 -439.04398 -0.0039502904 0.0012781247 -0.0062105674 -0.0069184285 -439.04398 0 Loop time of 0.46958 on 1 procs for 521 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 = -439.041721683 -439.043976218 -439.043976218 Force two-norm initial, final = 0.964199 1.15862e-05 Force max component initial, final = 0.683524 8.51976e-06 Final line search alpha, max atom move = 1 8.51976e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32275 | 0.32275 | 0.32275 | 0.0 | 68.73 Neigh | 0.029015 | 0.029015 | 0.029015 | 0.0 | 6.18 Comm | 0.036342 | 0.036342 | 0.036342 | 0.0 | 7.74 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.11 Other | | 0.08085 | | | 17.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 131 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 : 96786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96786 -439.02448 -439.02448 214.09214 86.61003 265.6105 290.05589 -439.02448 0 96800 -439.02521 -439.02521 -11.171289 -147.7078 26.883197 87.310732 -439.02521 0 96900 -439.02539 -439.02539 -7.6314353 -5.5800732 -11.81478 -5.4994529 -439.02539 0 97000 -439.02541 -439.02541 -0.48614301 -0.80340405 -1.6426265 0.98760151 -439.02541 0 97100 -439.02541 -439.02541 0.38799953 0.37546232 0.38118528 0.40735099 -439.02541 0 97200 -439.02541 -439.02541 -0.16149159 -0.11520575 -0.361565 -0.0077040104 -439.02541 0 97300 -439.02541 -439.02541 -0.17131346 -0.27938954 -0.14707024 -0.087480587 -439.02541 0 97400 -439.02541 -439.02541 -0.51113393 -0.40972744 -0.81187566 -0.31179868 -439.02541 0 97500 -439.02541 -439.02541 -0.022929318 -0.071484555 -0.027265153 0.029961755 -439.02541 0 97600 -439.02541 -439.02541 0.10975558 0.13266875 0.03040774 0.16619026 -439.02541 0 97601 -439.02541 -439.02541 -0.021618256 -0.029795255 -0.069425745 0.034366231 -439.02541 0 Loop time of 0.743248 on 1 procs for 815 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 = -439.024478454 -439.025412043 -439.025412043 Force two-norm initial, final = 0.503733 0.000102863 Force max component initial, final = 0.357247 8.55156e-05 Final line search alpha, max atom move = 1 8.55156e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55416 | 0.55416 | 0.55416 | 0.0 | 74.56 Neigh | 0.025423 | 0.025423 | 0.025423 | 0.0 | 3.42 Comm | 0.055827 | 0.055827 | 0.055827 | 0.0 | 7.51 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.11 Other | | 0.1068 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 97601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97601 -439.03288 -439.03288 -66.957749 -53.583901 -138.87307 -8.4162742 -439.03288 0 97700 -439.03324 -439.03324 -12.216393 -12.079743 -26.823277 2.2538402 -439.03324 0 97800 -439.03326 -439.03326 5.7911034 0.35720145 11.340952 5.6751562 -439.03326 0 97900 -439.03326 -439.03326 -0.66173632 -1.3457723 0.41431749 -1.0537541 -439.03326 0 98000 -439.03326 -439.03326 0.018472319 -0.076536057 0.029074936 0.10287808 -439.03326 0 98065 -439.03326 -439.03326 -0.0026138115 -0.016759463 0.0018829698 0.0070350585 -439.03326 0 Loop time of 0.49859 on 1 procs for 464 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 = -439.03287527 -439.033258773 -439.033258773 Force two-norm initial, final = 0.19299 2.33937e-05 Force max component initial, final = 0.171074 2.06442e-05 Final line search alpha, max atom move = 1 2.06442e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37258 | 0.37258 | 0.37258 | 0.0 | 74.73 Neigh | 0.023566 | 0.023566 | 0.023566 | 0.0 | 4.73 Comm | 0.031177 | 0.031177 | 0.031177 | 0.0 | 6.25 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.10 Other | | 0.07066 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 98065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98065 -439.06482 -439.06482 -316.66596 -184.65083 -495.03819 -270.30885 -439.06482 0 98100 -439.06606 -439.06606 40.095137 24.923957 61.325634 34.03582 -439.06606 0 98200 -439.06613 -439.06613 -1.2477103 -2.7228507 0.71184956 -1.7321298 -439.06613 0 98300 -439.06613 -439.06613 0.32087938 -0.5146745 0.87319005 0.60412258 -439.06613 0 98400 -439.06613 -439.06613 0.73365118 0.63008461 -0.021439844 1.5923088 -439.06613 0 98500 -439.06613 -439.06613 4.3820546e-05 -0.0021587616 -0.00048409059 0.0027743138 -439.06613 0 98587 -439.06613 -439.06613 -0.00013119191 -0.002508363 0.0012000358 0.00091475149 -439.06613 0 Loop time of 0.326447 on 1 procs for 522 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 = -439.064822248 -439.066132086 -439.066132086 Force two-norm initial, final = 0.740428 3.61474e-06 Force max component initial, final = 0.609789 3.08892e-06 Final line search alpha, max atom move = 1 3.08892e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23761 | 0.23761 | 0.23761 | 0.0 | 72.79 Neigh | 0.035242 | 0.035242 | 0.035242 | 0.0 | 10.80 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 3.62 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.16 Other | | 0.04113 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 98587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98587 -439.1161 -439.1161 -468.36214 -258.57617 -712.8098 -433.70044 -439.1161 0 98600 -439.11788 -439.11788 -47.861828 -70.461291 -81.573564 8.4493711 -439.11788 0 98700 -439.11844 -439.11844 12.948278 8.1993791 -5.2465985 35.892054 -439.11844 0 98800 -439.11845 -439.11845 -0.30187742 0.0082614629 -0.79829743 -0.1155963 -439.11845 0 98900 -439.11845 -439.11845 -0.13768837 -0.13998594 -0.13381604 -0.13926313 -439.11845 0 99000 -439.11845 -439.11845 -7.0425209e-05 0.00037077592 -0.00041225337 -0.00016979818 -439.11845 0 99100 -439.11845 -439.11845 -2.7018775e-08 -4.4845298e-07 -8.396988e-07 1.2070954e-06 -439.11845 0 99122 -439.11845 -439.11845 6.480394e-07 4.6201015e-07 7.6942162e-07 7.1268643e-07 -439.11845 0 Loop time of 0.476164 on 1 procs for 535 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 = -439.11609674 -439.118452442 -439.118452442 Force two-norm initial, final = 1.08837 1.41174e-09 Force max component initial, final = 0.87782 9.47626e-10 Final line search alpha, max atom move = 1 9.47626e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28895 | 0.28895 | 0.28895 | 0.0 | 60.68 Neigh | 0.040224 | 0.040224 | 0.040224 | 0.0 | 8.45 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 6.00 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.05 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.1176 | | | 24.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 99122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99122 -439.17666 -439.17666 -546.40868 -305.16398 -812.84288 -521.21917 -439.17666 0 99200 -439.17952 -439.17952 19.262785 23.799702 5.3178059 28.670847 -439.17952 0 99300 -439.17957 -439.17957 -0.26300961 -0.18970021 -1.2801246 0.68079601 -439.17957 0 99400 -439.17957 -439.17957 1.3706693 0.21256873 0.58395889 3.3154804 -439.17957 0 99500 -439.17957 -439.17957 0.010965513 -0.041440273 -0.040997301 0.11533411 -439.17957 0 99591 -439.17957 -439.17957 -0.00056058609 0.00025643996 -0.0037186212 0.001780423 -439.17957 0 Loop time of 0.556594 on 1 procs for 469 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 = -439.176655143 -439.179566329 -439.179566329 Force two-norm initial, final = 1.2618 5.89213e-06 Force max component initial, final = 1.00068 4.57859e-06 Final line search alpha, max atom move = 1 4.57859e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40867 | 0.40867 | 0.40867 | 0.0 | 73.42 Neigh | 0.047429 | 0.047429 | 0.047429 | 0.0 | 8.52 Comm | 0.040226 | 0.040226 | 0.040226 | 0.0 | 7.23 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.09 Other | | 0.05962 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 104 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 : 99591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99591 -439.23521 -439.23521 -555.90851 -304.08511 -821.47196 -542.16846 -439.23521 0 99600 -439.23754 -439.23754 3.2084084 21.07373 26.469629 -37.918134 -439.23754 0 99700 -439.23811 -439.23811 2.4368835 4.7391017 -3.0486056 5.6201543 -439.23811 0 99800 -439.23812 -439.23812 1.9069464 5.4745389 0.88225054 -0.63595032 -439.23812 0 99900 -439.23812 -439.23812 0.22837297 0.22452925 0.23049579 0.23009387 -439.23812 0 100000 -439.23812 -439.23812 -0.029495841 0.0052546369 0.079811615 -0.17355378 -439.23812 0 100033 -439.23812 -439.23812 0.075318574 0.1021163 0.02185977 0.10197966 -439.23812 0 Loop time of 0.481196 on 1 procs for 442 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 = -439.235214502 -439.238122677 -439.238122677 Force two-norm initial, final = 1.28354 0.00018144 Force max component initial, final = 1.01096 0.000125615 Final line search alpha, max atom move = 1 0.000125615 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30142 | 0.30142 | 0.30142 | 0.0 | 62.64 Neigh | 0.11158 | 0.11158 | 0.11158 | 0.0 | 23.19 Comm | 0.030259 | 0.030259 | 0.030259 | 0.0 | 6.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.09 Other | | 0.03734 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 104 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 : 100033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100033 -439.28396 -439.28396 -468.87498 -213.14768 -717.73919 -475.73807 -439.28396 0 100100 -439.28615 -439.28615 -2.4558272 -2.782262 -3.7757832 -0.8094365 -439.28615 0 100200 -439.28618 -439.28618 -1.9912216 -2.2120908 -1.7129494 -2.0486246 -439.28618 0 100300 -439.28618 -439.28618 0.4017084 0.33825959 0.29356467 0.57330095 -439.28618 0 100400 -439.28618 -439.28618 -0.076030515 -0.04609805 -0.10493453 -0.077058968 -439.28618 0 100500 -439.28618 -439.28618 0.003158616 0.0021048581 0.0038659171 0.0035050729 -439.28618 0 100600 -439.28618 -439.28618 0.00037335401 0.0029442223 -0.00019004483 -0.0016341154 -439.28618 0 100700 -439.28618 -439.28618 -0.00018682277 1.7684386e-05 -0.00022310363 -0.00035504906 -439.28618 0 100800 -439.28618 -439.28618 2.012599e-08 7.984411e-09 3.1622483e-08 2.0771077e-08 -439.28618 0 100877 -439.28618 -439.28618 1.2413957e-07 1.8961595e-07 1.070269e-07 7.5775863e-08 -439.28618 0 Loop time of 0.841407 on 1 procs for 844 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.283962281 -439.286180178 -439.286180178 Force two-norm initial, final = 1.10557 2.84054e-10 Force max component initial, final = 0.883017 2.33182e-10 Final line search alpha, max atom move = 1 2.33182e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68355 | 0.68355 | 0.68355 | 0.0 | 81.24 Neigh | 0.019584 | 0.019584 | 0.019584 | 0.0 | 2.33 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 3.53 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.10 Other | | 0.1075 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 100877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100877 -439.31828 -439.31828 -340.35081 -88.497776 -566.24329 -366.31137 -439.31828 0 100900 -439.31956 -439.31956 -3.1168795 -20.812779 -25.289866 36.752006 -439.31956 0 101000 -439.31963 -439.31963 -1.013188 -11.87869 0.44930883 8.3898166 -439.31963 0 101100 -439.31963 -439.31963 0.78981984 4.4896983 -6.322818 4.2025792 -439.31963 0 101200 -439.31963 -439.31963 -0.00130572 0.042850148 -0.01668678 -0.030080528 -439.31963 0 101300 -439.31963 -439.31963 0.00078329171 0.00056193104 0.0007965528 0.00099139129 -439.31963 0 101330 -439.31963 -439.31963 7.2662644e-06 -0.00017015459 0.00022150624 -2.9552862e-05 -439.31963 0 Loop time of 0.478072 on 1 procs for 453 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 = -439.318275607 -439.31962824 -439.31962824 Force two-norm initial, final = 0.847687 3.47599e-07 Force max component initial, final = 0.696455 2.725e-07 Final line search alpha, max atom move = 1 2.725e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34289 | 0.34289 | 0.34289 | 0.0 | 71.72 Neigh | 0.020241 | 0.020241 | 0.020241 | 0.0 | 4.23 Comm | 0.046694 | 0.046694 | 0.046694 | 0.0 | 9.77 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.10 Other | | 0.06762 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 74 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 : 101330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101330 -439.33545 -439.33545 -213.19277 29.494653 -427.12833 -241.94463 -439.33545 0 101400 -439.33611 -439.33611 0.36060154 10.451659 -19.467887 10.098032 -439.33611 0 101500 -439.33612 -439.33612 -0.11958578 0.11754314 0.50459012 -0.98089061 -439.33612 0 101600 -439.33612 -439.33612 -1.4580811 -1.3308929 -1.7569951 -1.2863552 -439.33612 0 101700 -439.33612 -439.33612 0.022622093 0.041626836 0.019928671 0.0063107716 -439.33612 0 101800 -439.33612 -439.33612 0.0071638863 0.0026126829 0.0071903516 0.011688624 -439.33612 0 101900 -439.33612 -439.33612 0.02047365 0.05693026 0.026993586 -0.022502895 -439.33612 0 102000 -439.33612 -439.33612 0.0015151645 0.0015307115 0.00020798829 0.0028067938 -439.33612 0 102100 -439.33612 -439.33612 5.7085545e-07 -2.5786448e-06 -1.0852813e-05 1.5144024e-05 -439.33612 0 102200 -439.33612 -439.33612 4.6627528e-09 -1.1171332e-09 7.5095064e-09 7.5958853e-09 -439.33612 0 102228 -439.33612 -439.33612 4.4423891e-09 -1.6127607e-08 8.6980057e-09 2.0756768e-08 -439.33612 0 Loop time of 0.840927 on 1 procs for 898 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 = -439.335453408 -439.336116146 -439.336116146 Force two-norm initial, final = 0.611633 3.47506e-11 Force max component initial, final = 0.525253 2.55226e-11 Final line search alpha, max atom move = 1 2.55226e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72622 | 0.72622 | 0.72622 | 0.0 | 86.36 Neigh | 0.018325 | 0.018325 | 0.018325 | 0.0 | 2.18 Comm | 0.03761 | 0.03761 | 0.03761 | 0.0 | 4.47 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.04 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.12 Other | | 0.05747 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 102228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102228 -439.33405 -439.33405 -13.577445 280.36131 -294.85766 -26.235986 -439.33405 0 102300 -439.33441 -439.33441 7.1481036 1.4794958 10.48582 9.4789947 -439.33441 0 102400 -439.33442 -439.33442 -0.10980641 -0.20474722 0.08147968 -0.20615169 -439.33442 0 102500 -439.33442 -439.33442 4.7938048 3.7505207 7.6443866 2.986507 -439.33442 0 102600 -439.33442 -439.33442 -0.11073108 -0.23679618 -0.010216427 -0.08518065 -439.33442 0 102700 -439.33442 -439.33442 -0.048271821 -0.09713164 -0.037096123 -0.010587699 -439.33442 0 102800 -439.33442 -439.33442 -0.17719091 -0.46456709 0.12610646 -0.1931121 -439.33442 0 102900 -439.33442 -439.33442 -0.050840533 -0.051310515 -0.0097000086 -0.091511076 -439.33442 0 103000 -439.33442 -439.33442 0.0059587732 -0.032215043 0.039150676 0.010940686 -439.33442 0 103100 -439.33442 -439.33442 0.015642237 0.024045763 0.013950924 0.0089300239 -439.33442 0 103200 -439.33442 -439.33442 0.00084299377 -0.0068693883 0.0031778568 0.0062205128 -439.33442 0 103300 -439.33442 -439.33442 -0.0027616816 -0.0030874573 -0.0025035512 -0.0026940362 -439.33442 0 103330 -439.33442 -439.33442 -2.298371e-05 -2.841721e-05 -1.9133718e-05 -2.1400201e-05 -439.33442 0 Loop time of 0.859437 on 1 procs for 1102 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 = -439.334047528 -439.334419114 -439.334419114 Force two-norm initial, final = 0.504839 7.17038e-08 Force max component initial, final = 0.362554 3.49281e-08 Final line search alpha, max atom move = 1 3.49281e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74073 | 0.74073 | 0.74073 | 0.0 | 86.19 Neigh | 0.010757 | 0.010757 | 0.010757 | 0.0 | 1.25 Comm | 0.020985 | 0.020985 | 0.020985 | 0.0 | 2.44 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.04 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.14 Other | | 0.08543 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 38 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 : 103330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103330 -439.30944 -439.30944 319.56088 745.2952 -163.31683 376.70428 -439.30944 0 103400 -439.31147 -439.31147 15.658233 9.6917459 28.474852 8.8081028 -439.31147 0 103500 -439.31149 -439.31149 -3.0538133 -1.9251178 -4.2063702 -3.029952 -439.31149 0 103600 -439.31149 -439.31149 1.3349334 -1.2579875 2.1658884 3.0968995 -439.31149 0 103700 -439.31149 -439.31149 -1.9161325 -1.4259789 -3.3804356 -0.94198308 -439.31149 0 103800 -439.31149 -439.31149 -0.048547406 0.048984201 -0.063797855 -0.13082856 -439.31149 0 103900 -439.31149 -439.31149 -0.0079760592 -0.010919172 0.010681303 -0.023690309 -439.31149 0 104000 -439.31149 -439.31149 -0.00074552369 -0.0016798209 -0.001208086 0.0006513358 -439.31149 0 104100 -439.31149 -439.31149 -3.006977e-06 -1.0215077e-05 1.4970554e-06 -3.0290967e-07 -439.31149 0 104101 -439.31149 -439.31149 1.130535e-05 2.9125554e-06 1.6773484e-05 1.423001e-05 -439.31149 0 Loop time of 1.10681 on 1 procs for 771 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.309442144 -439.311493599 -439.311493599 Force two-norm initial, final = 1.06043 2.75249e-08 Force max component initial, final = 0.916398 2.06372e-08 Final line search alpha, max atom move = 1 2.06372e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8716 | 0.8716 | 0.8716 | 0.0 | 78.75 Neigh | 0.076816 | 0.076816 | 0.076816 | 0.0 | 6.94 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 1.60 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.1395 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 98 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 : 104101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104101 -439.2574 -439.2574 691.25679 1254.9778 -41.3694 860.16198 -439.2574 0 104200 -439.26377 -439.26377 -4.222649 -5.1339072 3.8316234 -11.365663 -439.26377 0 104300 -439.26381 -439.26381 0.69527612 1.4145405 1.5055291 -0.83424117 -439.26381 0 104400 -439.26381 -439.26381 8.4975882 6.109261 9.1341836 10.24932 -439.26381 0 104500 -439.26381 -439.26381 1.2428439 2.6207264 2.9695097 -1.8617044 -439.26381 0 104600 -439.26381 -439.26381 0.088182673 0.094489388 0.059084155 0.11097448 -439.26381 0 104672 -439.26381 -439.26381 0.031658063 0.034141737 0.062702221 -0.0018697689 -439.26381 0 Loop time of 0.825294 on 1 procs for 571 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.257400311 -439.263809581 -439.263809581 Force two-norm initial, final = 1.89936 0.000126183 Force max component initial, final = 1.54333 7.71793e-05 Final line search alpha, max atom move = 1 7.71793e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51224 | 0.51224 | 0.51224 | 0.0 | 62.07 Neigh | 0.12363 | 0.12363 | 0.12363 | 0.0 | 14.98 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 3.45 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.08 Other | | 0.1602 | | | 19.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 104672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104672 -439.18138 -439.18138 967.44887 1598.2244 65.386726 1238.7355 -439.18138 0 104700 -439.1927 -439.1927 -36.217144 -84.599763 -27.014878 2.9632077 -439.1927 0 104800 -439.19312 -439.19312 1.9723756 2.1679035 3.3615196 0.38770372 -439.19312 0 104900 -439.19314 -439.19314 2.977943 0.99335933 7.1133276 0.82714207 -439.19314 0 105000 -439.19315 -439.19315 0.30935905 0.47382419 0.46978616 -0.015533201 -439.19315 0 105100 -439.19315 -439.19315 0.10289062 0.094890153 0.10594796 0.10783374 -439.19315 0 105200 -439.19315 -439.19315 -0.080179106 0.030827201 -0.012528514 -0.258836 -439.19315 0 105222 -439.19315 -439.19315 -0.028929241 -0.018306251 -0.057992209 -0.010489262 -439.19315 0 Loop time of 0.861586 on 1 procs for 550 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.181381722 -439.193148782 -439.193148782 Force two-norm initial, final = 2.52767 8.51601e-05 Force max component initial, final = 1.9661 7.14217e-05 Final line search alpha, max atom move = 1 7.14217e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6525 | 0.6525 | 0.6525 | 0.0 | 75.73 Neigh | 0.125 | 0.125 | 0.125 | 0.0 | 14.51 Comm | 0.030939 | 0.030939 | 0.030939 | 0.0 | 3.59 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.0523 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 167 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 : 105222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105222 -439.09522 -439.09522 1013.2818 1536.4023 122.66508 1380.7781 -439.09522 0 105300 -439.10893 -439.10893 24.337235 66.227774 -99.828231 106.61216 -439.10893 0 105400 -439.10905 -439.10905 -0.50649113 -0.94211945 -1.3048057 0.72745174 -439.10905 0 105500 -439.10905 -439.10905 0.21839827 0.60880659 -0.40521998 0.45160821 -439.10905 0 105600 -439.10905 -439.10905 0.14165877 0.34803379 -0.60265003 0.67959254 -439.10905 0 105700 -439.10905 -439.10905 0.064693481 0.022895894 0.0038550319 0.16732952 -439.10905 0 105800 -439.10905 -439.10905 0.011329064 -0.011738706 0.021730178 0.02399572 -439.10905 0 105900 -439.10905 -439.10905 0.012433153 0.0077622673 0.016213556 0.013323636 -439.10905 0 106000 -439.10905 -439.10905 3.4562667e-06 1.4228782e-05 -0.00010257997 9.8719989e-05 -439.10905 0 106100 -439.10905 -439.10905 -1.6159082e-07 1.2083132e-06 -2.8783074e-06 1.1852217e-06 -439.10905 0 106200 -439.10905 -439.10905 -2.3140666e-08 -5.0484995e-09 3.5049749e-08 -9.9423248e-08 -439.10905 0 106266 -439.10905 -439.10905 -7.0650784e-09 -7.4545688e-09 -1.3870659e-08 1.2999303e-10 -439.10905 0 Loop time of 1.77659 on 1 procs for 1044 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.095223704 -439.109049072 -439.109049072 Force two-norm initial, final = 2.59076 1.94623e-11 Force max component initial, final = 1.89101 1.70914e-11 Final line search alpha, max atom move = 1 1.70914e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 75.76 Neigh | 0.099226 | 0.099226 | 0.099226 | 0.0 | 5.59 Comm | 0.14014 | 0.14014 | 0.14014 | 0.0 | 7.89 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Other | | 0.1898 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 133 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 : 106266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106266 -439.00313 -439.00313 547.07079 501.38879 100.00209 1039.8215 -439.00313 0 106300 -439.01089 -439.01089 -346.63071 -229.60876 -466.34158 -343.94179 -439.01089 0 106400 -439.01128 -439.01128 11.057145 18.410348 -10.734848 25.495934 -439.01128 0 106500 -439.01131 -439.01131 -6.2205958 -10.217831 -23.98582 15.541864 -439.01131 0 106600 -439.01133 -439.01133 -1.7687536 -4.8399558 0.55809518 -1.0244002 -439.01133 0 106700 -439.01133 -439.01133 -0.20111498 0.09482485 -0.62168769 -0.07648211 -439.01133 0 106800 -439.01133 -439.01133 0.0089762589 0.016293234 0.011590551 -0.00095500771 -439.01133 0 106826 -439.01133 -439.01133 -0.0087411359 -0.0089812551 -0.0061653386 -0.011076814 -439.01133 0 Loop time of 0.682855 on 1 procs for 560 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 = -439.003132595 -439.011328084 -439.011328084 Force two-norm initial, final = 1.47319 2.1617e-05 Force max component initial, final = 1.28057 1.36416e-05 Final line search alpha, max atom move = 1 1.36416e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49384 | 0.49384 | 0.49384 | 0.0 | 72.32 Neigh | 0.091662 | 0.091662 | 0.091662 | 0.0 | 13.42 Comm | 0.037577 | 0.037577 | 0.037577 | 0.0 | 5.50 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.08 Other | | 0.05902 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 106826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106826 -438.89311 -438.89311 -69.014068 -796.14615 25.223795 563.88015 -438.89311 0 106900 -438.89561 -438.89561 -26.858876 -11.931957 -0.8178651 -67.826805 -438.89561 0 107000 -438.89565 -438.89565 1.5679497 1.4080553 1.5134387 1.7823551 -438.89565 0 107100 -438.89566 -438.89566 -0.6164197 0.075138656 -0.903783 -1.0206147 -438.89566 0 107200 -438.89566 -438.89566 -2.4362183 -4.8371524 -7.0019101 4.5304075 -438.89566 0 107300 -438.89566 -438.89566 0.013308584 -0.030311086 0.064793595 0.0054432414 -438.89566 0 107400 -438.89566 -438.89566 0.026305847 0.033261403 0.020182871 0.025473268 -438.89566 0 107500 -438.89566 -438.89566 0.032389823 0.041690739 0.023134767 0.032343964 -438.89566 0 107600 -438.89566 -438.89566 0.013700384 0.00092757964 0.0066817744 0.033491798 -438.89566 0 107700 -438.89566 -438.89566 0.00046266273 -6.762699e-05 0.00069373768 0.00076187749 -438.89566 0 107800 -438.89566 -438.89566 0.00012317651 0.00052760343 0.00031804831 -0.00047612221 -438.89566 0 107813 -438.89566 -438.89566 -1.8318248e-05 -7.4786477e-05 7.4228612e-05 -5.439688e-05 -438.89566 0 Loop time of 1.16715 on 1 procs for 987 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 = -438.8931063 -438.895661117 -438.895661117 Force two-norm initial, final = 1.21494 3.05735e-07 Force max component initial, final = 0.980798 9.22064e-08 Final line search alpha, max atom move = 1 9.22064e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85691 | 0.85691 | 0.85691 | 0.0 | 73.42 Neigh | 0.12186 | 0.12186 | 0.12186 | 0.0 | 10.44 Comm | 0.053521 | 0.053521 | 0.053521 | 0.0 | 4.59 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.03 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.09 Other | | 0.1334 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 164 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 : 107813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107813 -438.77037 -438.77037 -284.2429 -1275.7628 -25.913586 448.94772 -438.77037 0 107900 -438.77232 -438.77232 -83.999404 -109.68512 -102.31794 -39.995155 -438.77232 0 108000 -438.77233 -438.77233 1.5433731 1.573654 1.3608289 1.6956365 -438.77233 0 108100 -438.77233 -438.77233 -0.030458683 -0.055404722 -0.070268307 0.034296979 -438.77233 0 108200 -438.77233 -438.77233 0.0032901438 0.0029525922 0.0031739221 0.0037439172 -438.77233 0 108300 -438.77233 -438.77233 -6.7706128e-07 4.2938931e-05 1.772607e-05 -6.2696185e-05 -438.77233 0 108338 -438.77233 -438.77233 -4.5742008e-08 6.9270157e-07 -2.2461825e-06 1.416255e-06 -438.77233 0 Loop time of 0.546077 on 1 procs for 525 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 = -438.770372194 -438.772330153 -438.772330153 Force two-norm initial, final = 1.67019 8.83234e-09 Force max component initial, final = 1.57157 2.76524e-09 Final line search alpha, max atom move = 1 2.76524e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38229 | 0.38229 | 0.38229 | 0.0 | 70.01 Neigh | 0.038555 | 0.038555 | 0.038555 | 0.0 | 7.06 Comm | 0.027633 | 0.027633 | 0.027633 | 0.0 | 5.06 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.09688 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 108338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108338 -438.6541 -438.6541 -130.10245 -1019.2875 -9.4257269 638.4059 -438.6541 0 108400 -438.65666 -438.65666 -9.3131642 -4.1539045 -6.7667843 -17.018804 -438.65666 0 108500 -438.65674 -438.65674 0.41040574 0.40322631 0.32027503 0.50771589 -438.65674 0 108600 -438.65674 -438.65674 0.25074475 0.32391992 0.39443994 0.033874395 -438.65674 0 108700 -438.65674 -438.65674 -0.028187583 -0.040417741 -0.088546466 0.044401457 -438.65674 0 108800 -438.65674 -438.65674 0.076080922 0.046384518 0.071311042 0.11054721 -438.65674 0 108900 -438.65674 -438.65674 1.6078091e-05 0.00015045792 -2.5057644e-06 -9.9717879e-05 -438.65674 0 109000 -438.65674 -438.65674 2.8984914e-06 -3.0903607e-06 1.0758928e-05 1.0269069e-06 -438.65674 0 109100 -438.65674 -438.65674 -4.2196084e-09 -1.9880283e-08 -4.8886298e-08 5.6107756e-08 -438.65674 0 109200 -438.65674 -438.65674 -7.9234951e-09 3.2459533e-09 1.3984308e-09 -2.8414869e-08 -438.65674 0 109300 -438.65674 -438.65674 9.3027319e-09 1.0762048e-08 1.8872826e-08 -1.7266787e-09 -438.65674 0 109382 -438.65674 -438.65674 -1.0968397e-09 -1.4654308e-10 -1.309921e-09 -1.8340549e-09 -438.65674 0 Loop time of 1.28018 on 1 procs for 1044 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 = -438.654102271 -438.656741305 -438.656741305 Force two-norm initial, final = 1.49141 3.02107e-12 Force max component initial, final = 1.2554 2.25744e-12 Final line search alpha, max atom move = 1 2.25744e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 81.66 Neigh | 0.05476 | 0.05476 | 0.05476 | 0.0 | 4.28 Comm | 0.037384 | 0.037384 | 0.037384 | 0.0 | 2.92 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.10 Other | | 0.1411 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 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 : 109382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109382 -438.55372 -438.55372 69.590922 -645.31187 33.587861 820.49678 -438.55372 0 109400 -438.55665 -438.55665 -46.050701 -48.208684 -30.073555 -59.869863 -438.55665 0 109500 -438.55707 -438.55707 1.8045245 2.5180399 4.0873507 -1.1918172 -438.55707 0 109600 -438.55714 -438.55714 -7.8746065 -8.7778788 -3.9006777 -10.945263 -438.55714 0 109700 -438.55714 -438.55714 0.17339274 0.1757966 0.15607107 0.18831055 -438.55714 0 109800 -438.55714 -438.55714 0.0075080668 0.029006718 -0.0047235916 -0.0017589265 -438.55714 0 109900 -438.55714 -438.55714 0.0057447731 0.0088203722 -0.0048730539 0.013287001 -438.55714 0 110000 -438.55714 -438.55714 0.00019399454 0.00017108577 0.00010880764 0.00030209021 -438.55714 0 110100 -438.55714 -438.55714 -1.8380025e-06 -2.0972463e-06 -1.6129344e-06 -1.8038266e-06 -438.55714 0 110200 -438.55714 -438.55714 -3.9948842e-08 -4.8696411e-08 -3.8816936e-08 -3.2333179e-08 -438.55714 0 110300 -438.55714 -438.55714 -5.6550476e-09 1.1048241e-08 -5.5910357e-09 -2.2422348e-08 -438.55714 0 110400 -438.55714 -438.55714 -1.8300791e-08 -2.4293779e-08 -7.5812124e-09 -2.3027382e-08 -438.55714 0 110426 -438.55714 -438.55714 -6.9013812e-10 -1.0720445e-09 9.709076e-10 -1.9692774e-09 -438.55714 0 Loop time of 1.19312 on 1 procs for 1044 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.553721464 -438.557140152 -438.557140152 Force two-norm initial, final = 1.30589 3.86554e-12 Force max component initial, final = 1.01049 2.42419e-12 Final line search alpha, max atom move = 1 2.42419e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92974 | 0.92974 | 0.92974 | 0.0 | 77.92 Neigh | 0.053836 | 0.053836 | 0.053836 | 0.0 | 4.51 Comm | 0.055439 | 0.055439 | 0.055439 | 0.0 | 4.65 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.03 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.09 Other | | 0.1527 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 110426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110426 -438.47405 -438.47405 182.09798 -389.6045 61.624211 874.27422 -438.47405 0 110500 -438.47755 -438.47755 -7.5449928 -6.1728183 -10.868351 -5.5938086 -438.47755 0 110600 -438.47763 -438.47763 -6.7700931 -15.745885 -9.1133232 4.548929 -438.47763 0 110700 -438.47763 -438.47763 -0.38579007 -0.57738095 -0.98332596 0.40333671 -438.47763 0 110800 -438.47763 -438.47763 -0.053125046 -0.16251109 -0.41773327 0.42086922 -438.47763 0 110900 -438.47763 -438.47763 -0.033793562 -0.023321653 -0.01892751 -0.059131523 -438.47763 0 111000 -438.47763 -438.47763 -0.13799752 -0.12749273 -0.12445443 -0.1620454 -438.47763 0 111095 -438.47763 -438.47763 0.020961006 0.012608478 0.044599416 0.0056751222 -438.47763 0 Loop time of 0.803121 on 1 procs for 669 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 = -438.474047411 -438.477628028 -438.477628028 Force two-norm initial, final = 1.20621 0.0001089 Force max component initial, final = 1.07679 5.49301e-05 Final line search alpha, max atom move = 1 5.49301e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58509 | 0.58509 | 0.58509 | 0.0 | 72.85 Neigh | 0.059932 | 0.059932 | 0.059932 | 0.0 | 7.46 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 4.13 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.09 Other | | 0.124 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 111095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111095 -438.415 -438.415 217.3976 -241.28108 72.240155 821.23374 -438.415 0 111100 -438.41569 -438.41569 206.08644 294.0045 -276.96757 601.22239 -438.41569 0 111200 -438.41799 -438.41799 -18.392455 -7.6684382 3.5953504 -51.104276 -438.41799 0 111300 -438.41804 -438.41804 -0.3015751 0.052658169 -1.8292274 0.87184394 -438.41804 0 111400 -438.41804 -438.41804 1.0761948 1.4788214 0.63951834 1.1102448 -438.41804 0 111500 -438.41804 -438.41804 0.11140998 0.25418675 0.12015857 -0.040115379 -438.41804 0 111600 -438.41804 -438.41804 0.075837981 0.039412558 0.16501548 0.0230859 -438.41804 0 111700 -438.41804 -438.41804 0.029798131 0.006928711 0.022487771 0.059977912 -438.41804 0 111800 -438.41804 -438.41804 -0.41105328 0.37821093 -0.6921585 -0.91921228 -438.41804 0 111900 -438.41804 -438.41804 -0.024679373 0.064484774 -0.046754609 -0.091768286 -438.41804 0 112000 -438.41804 -438.41804 -0.0089542816 -0.024614783 0.0079514507 -0.010199512 -438.41804 0 112100 -438.41804 -438.41804 -0.0033379065 0.00099120801 -0.0084599863 -0.0025449413 -438.41804 0 112200 -438.41804 -438.41804 -1.1550071e-06 -2.1258447e-05 -5.0975783e-05 6.8769209e-05 -438.41804 0 112262 -438.41804 -438.41804 1.1499916e-07 8.7484272e-08 1.4545774e-07 1.1205548e-07 -438.41804 0 Loop time of 1.29556 on 1 procs for 1167 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 = -438.414996432 -438.418037948 -438.418037948 Force two-norm initial, final = 1.08313 3.07392e-10 Force max component initial, final = 1.0116 1.79186e-10 Final line search alpha, max atom move = 1 1.79186e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94556 | 0.94556 | 0.94556 | 0.0 | 72.98 Neigh | 0.083023 | 0.083023 | 0.083023 | 0.0 | 6.41 Comm | 0.082237 | 0.082237 | 0.082237 | 0.0 | 6.35 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.10 Other | | 0.1832 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 112262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112262 -438.37342 -438.37342 224.81015 -122.10065 72.712368 723.81874 -438.37342 0 112300 -438.37549 -438.37549 38.225432 109.7629 54.595527 -49.682133 -438.37549 0 112400 -438.3757 -438.3757 8.3256217 -16.641453 -2.7217067 44.340024 -438.3757 0 112500 -438.37571 -438.37571 0.30201223 0.21626122 -0.1696662 0.85944166 -438.37571 0 112600 -438.37571 -438.37571 0.024872543 -0.1636491 -0.11230383 0.35057056 -438.37571 0 112700 -438.37571 -438.37571 -0.12181501 -0.026059902 -0.18535798 -0.15402714 -438.37571 0 112800 -438.37571 -438.37571 -0.021771618 0.008459434 -0.036675057 -0.037099231 -438.37571 0 112900 -438.37571 -438.37571 -0.042405721 0.0053672902 -0.0038648623 -0.12871959 -438.37571 0 113000 -438.37571 -438.37571 0.033016605 0.03421523 0.021178413 0.043656172 -438.37571 0 113096 -438.37571 -438.37571 0.0044158414 0.0069742086 0.0023366215 0.0039366941 -438.37571 0 Loop time of 1.06713 on 1 procs for 834 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 = -438.373417371 -438.375712331 -438.375712331 Force two-norm initial, final = 0.931817 1.38877e-05 Force max component initial, final = 0.891737 8.59503e-06 Final line search alpha, max atom move = 1 8.59503e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85448 | 0.85448 | 0.85448 | 0.0 | 80.07 Neigh | 0.12769 | 0.12769 | 0.12769 | 0.0 | 11.97 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.04 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.10 Other | | 0.06191 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 152 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 : 113096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113096 -438.34555 -438.34555 209.05461 -35.215538 67.103328 595.27605 -438.34555 0 113100 -438.3459 -438.3459 -364.64458 -324.64767 -702.52524 -66.760842 -438.3459 0 113200 -438.34706 -438.34706 -31.389809 -5.3337453 -29.919586 -58.916095 -438.34706 0 113300 -438.34708 -438.34708 -2.634274 -2.8806619 -0.56949288 -4.4526672 -438.34708 0 113400 -438.34708 -438.34708 0.43758405 -2.6011379 0.67248025 3.2414098 -438.34708 0 113500 -438.34708 -438.34708 -0.12458769 -0.12720993 -0.013512656 -0.23304048 -438.34708 0 113600 -438.34708 -438.34708 -0.083313568 -0.082785294 -0.17473593 0.0075805234 -438.34708 0 113700 -438.34708 -438.34708 -0.3655614 -0.337951 -0.4428991 -0.3158341 -438.34708 0 113800 -438.34708 -438.34708 0.79874781 1.6563722 0.72722144 0.012649789 -438.34708 0 113900 -438.34708 -438.34708 -0.24253747 -0.41738972 -0.18639916 -0.12382354 -438.34708 0 114000 -438.34708 -438.34708 -0.19734923 -0.14709547 -0.078110524 -0.3668417 -438.34708 0 114100 -438.34708 -438.34708 -0.16306086 -0.12061752 0.013082628 -0.38164768 -438.34708 0 114200 -438.34708 -438.34708 -0.0068415159 0.021867219 -0.027008691 -0.015383076 -438.34708 0 114300 -438.34708 -438.34708 -5.992885e-05 0.00018648445 -0.00028424277 -8.2028231e-05 -438.34708 0 114400 -438.34708 -438.34708 -8.110028e-07 1.8474194e-06 -1.7388763e-07 -4.1065402e-06 -438.34708 0 114500 -438.34708 -438.34708 7.7279452e-09 -1.0387871e-08 2.5025155e-08 8.5465522e-09 -438.34708 0 114600 -438.34708 -438.34708 1.9369548e-09 3.9871828e-10 3.5003113e-09 1.9118349e-09 -438.34708 0 114625 -438.34708 -438.34708 -1.9906156e-09 -9.9876696e-10 9.5882714e-10 -5.9319069e-09 -438.34708 0 Loop time of 1.78528 on 1 procs for 1529 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 = -438.345548296 -438.347084842 -438.347084842 Force two-norm initial, final = 0.758976 7.93232e-12 Force max component initial, final = 0.733479 7.30853e-12 Final line search alpha, max atom move = 1 7.30853e-12 Iterations, force evaluations = 1529 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4549 | 1.4549 | 1.4549 | 0.0 | 81.49 Neigh | 0.063287 | 0.063287 | 0.063287 | 0.0 | 3.54 Comm | 0.08798 | 0.08798 | 0.08798 | 0.0 | 4.93 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.03 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.10 Other | | 0.1769 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 114625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114625 -438.32819 -438.32819 168.51075 12.684661 55.094993 437.75259 -438.32819 0 114700 -438.32903 -438.32903 2.1275286 2.2243886 7.3008357 -3.1426387 -438.32903 0 114800 -438.32905 -438.32905 2.415567 5.4844738 -4.6359449 6.398172 -438.32905 0 114900 -438.32905 -438.32905 -0.91057742 -1.2089053 -0.70625987 -0.81656707 -438.32905 0 115000 -438.32905 -438.32905 -0.034741967 -0.0022670444 -0.011667904 -0.090290952 -438.32905 0 115100 -438.32905 -438.32905 -0.027948076 -0.035880185 -0.035005351 -0.012958691 -438.32905 0 115200 -438.32905 -438.32905 0.0010533914 0.0024359551 0.0065804092 -0.00585619 -438.32905 0 115300 -438.32905 -438.32905 0.002827292 -0.0038854079 -0.00095089363 0.013318177 -438.32905 0 115400 -438.32905 -438.32905 -0.00064962653 -1.3083998e-05 -0.00018666432 -0.0017491313 -438.32905 0 115500 -438.32905 -438.32905 -1.6181518e-05 -1.0464148e-05 -2.1160751e-05 -1.6919655e-05 -438.32905 0 115600 -438.32905 -438.32905 -5.8142099e-08 -7.1386235e-08 1.0846607e-08 -1.1388667e-07 -438.32905 0 Loop time of 1.35552 on 1 procs for 975 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 = -438.328194454 -438.32905026 -438.32905026 Force two-norm initial, final = 0.558977 1.38068e-09 Force max component initial, final = 0.539454 4.96511e-10 Final line search alpha, max atom move = 1 4.96511e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1832 | 1.1832 | 1.1832 | 0.0 | 87.29 Neigh | 0.055866 | 0.055866 | 0.055866 | 0.0 | 4.12 Comm | 0.040917 | 0.040917 | 0.040917 | 0.0 | 3.02 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.08 Other | | 0.07423 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 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 : 115600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115600 -438.31942 -438.31942 98.971048 18.602145 33.097266 245.21373 -438.31942 0 115700 -438.31973 -438.31973 -3.5472226 -4.2375076 -3.0910936 -3.3130666 -438.31973 0 115800 -438.31973 -438.31973 -2.02792 -0.14086806 -2.8172481 -3.1256437 -438.31973 0 115900 -438.31973 -438.31973 0.35069747 -0.58421058 1.5287956 0.10750735 -438.31973 0 116000 -438.31973 -438.31973 0.045025411 0.06842211 -0.014331069 0.080985191 -438.31973 0 116100 -438.31973 -438.31973 0.00013877148 0.00018056841 6.1246556e-05 0.00017449947 -438.31973 0 116200 -438.31973 -438.31973 1.5070568e-06 -7.8104239e-06 5.3645997e-06 6.9669946e-06 -438.31973 0 116247 -438.31973 -438.31973 9.6563382e-06 3.6217854e-05 9.8818914e-06 -1.7130731e-05 -438.31973 0 Loop time of 0.783645 on 1 procs for 647 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 = -438.319420391 -438.31973443 -438.31973443 Force two-norm initial, final = 0.315638 5.14276e-08 Force max component initial, final = 0.302214 4.46401e-08 Final line search alpha, max atom move = 1 4.46401e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58452 | 0.58452 | 0.58452 | 0.0 | 74.59 Neigh | 0.02143 | 0.02143 | 0.02143 | 0.0 | 2.73 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 13.48 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.07116 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 116247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116247 -438.31838 -438.31838 14.288718 3.1863373 4.7477266 34.932089 -438.31838 0 116300 -438.31844 -438.31844 3.2042744 2.2784326 4.870767 2.4636235 -438.31844 0 116400 -438.31845 -438.31845 -0.2615227 -0.16399239 -0.46420283 -0.15637288 -438.31845 0 116500 -438.31845 -438.31845 0.0034826956 -0.10569677 0.017295763 0.098849089 -438.31845 0 116600 -438.31845 -438.31845 0.017630474 -0.10317375 0.087324557 0.068740615 -438.31845 0 116700 -438.31845 -438.31845 -0.00031755943 -0.00033977299 0.0025777605 -0.0031906658 -438.31845 0 116800 -438.31845 -438.31845 1.3327604e-06 -2.9293674e-06 3.0008435e-06 3.926805e-06 -438.31845 0 116837 -438.31845 -438.31845 6.552539e-07 -4.3287296e-07 9.4015803e-07 1.4584766e-06 -438.31845 0 Loop time of 0.682449 on 1 procs for 590 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 = -438.318381499 -438.318447014 -438.318447014 Force two-norm initial, final = 0.0562406 2.27367e-09 Force max component initial, final = 0.0430547 1.79761e-09 Final line search alpha, max atom move = 1 1.79761e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57278 | 0.57278 | 0.57278 | 0.0 | 83.93 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 5.93 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 1.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.0559 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 48 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 : 116837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116837 -438.32494 -438.32494 -71.381036 -15.217883 -24.243311 -174.68191 -438.32494 0 116900 -438.32513 -438.32513 -20.199927 -27.221149 -17.688711 -15.689921 -438.32513 0 117000 -438.32513 -438.32513 -0.65041469 -0.27646234 2.5345507 -4.2093325 -438.32513 0 117100 -438.32514 -438.32514 -0.5005544 -0.70488499 -0.84035804 0.043579841 -438.32514 0 117200 -438.32514 -438.32514 -1.280817 -0.69581788 -1.6098603 -1.5367729 -438.32514 0 117300 -438.32514 -438.32514 0.46877288 0.91220851 0.16475549 0.32935464 -438.32514 0 117400 -438.32514 -438.32514 0.023583768 0.11824512 -0.071457706 0.023963895 -438.32514 0 117500 -438.32514 -438.32514 0.0086377744 0.05800449 0.0013591123 -0.033450279 -438.32514 0 117600 -438.32514 -438.32514 0.001182593 -0.0022805747 0.00091227564 0.004916078 -438.32514 0 117700 -438.32514 -438.32514 0.00025137963 0.0010020892 -0.00068300299 0.00043505268 -438.32514 0 117800 -438.32514 -438.32514 6.3428371e-06 1.7313799e-05 1.6407379e-05 -1.4692666e-05 -438.32514 0 117852 -438.32514 -438.32514 1.6824093e-06 1.238263e-05 -1.1665745e-05 4.3303428e-06 -438.32514 0 Loop time of 0.919622 on 1 procs for 1015 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.324943129 -438.325136012 -438.325136012 Force two-norm initial, final = 0.226283 2.36933e-08 Force max component initial, final = 0.215302 1.52612e-08 Final line search alpha, max atom move = 1 1.52612e-08 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6877 | 0.6877 | 0.6877 | 0.0 | 74.78 Neigh | 0.05851 | 0.05851 | 0.05851 | 0.0 | 6.36 Comm | 0.035916 | 0.035916 | 0.035916 | 0.0 | 3.91 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.12 Other | | 0.1361 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 117852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117852 -438.33959 -438.33959 -142.1478 -16.131287 -47.185515 -363.12661 -438.33959 0 117900 -438.34019 -438.34019 -27.600939 -27.85613 -30.109553 -24.837133 -438.34019 0 118000 -438.34022 -438.34022 1.2151405 0.71234111 1.2832548 1.6498257 -438.34022 0 118100 -438.34022 -438.34022 1.4500932 1.5201073 1.1522509 1.6779213 -438.34022 0 118200 -438.34022 -438.34022 0.066625 0.066595166 0.013358485 0.11992135 -438.34022 0 118300 -438.34022 -438.34022 -0.00024620827 -0.024682691 0.0071118023 0.016832263 -438.34022 0 118400 -438.34022 -438.34022 0.0019962699 0.0025571834 0.0008845511 0.0025470752 -438.34022 0 118500 -438.34022 -438.34022 1.3443218e-05 1.728828e-05 3.5759175e-05 -1.27178e-05 -438.34022 0 118600 -438.34022 -438.34022 8.8792779e-07 9.7647958e-07 9.5772085e-07 7.2958293e-07 -438.34022 0 118700 -438.34022 -438.34022 4.8348358e-09 -9.0885861e-10 2.3127465e-09 1.3100619e-08 -438.34022 0 118800 -438.34022 -438.34022 3.3518217e-09 1.984406e-09 4.4859232e-09 3.5851359e-09 -438.34022 0 118882 -438.34022 -438.34022 -2.8316427e-09 -8.0989478e-10 -5.2435457e-09 -2.4414877e-09 -438.34022 0 Loop time of 0.925261 on 1 procs for 1030 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 = -438.339589676 -438.340220393 -438.340220393 Force two-norm initial, final = 0.464289 8.32571e-12 Force max component initial, final = 0.447547 6.46203e-12 Final line search alpha, max atom move = 1 6.46203e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74691 | 0.74691 | 0.74691 | 0.0 | 80.72 Neigh | 0.033641 | 0.033641 | 0.033641 | 0.0 | 3.64 Comm | 0.03468 | 0.03468 | 0.03468 | 0.0 | 3.75 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.05 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.13 Other | | 0.1083 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 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 : 118882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118882 -438.36389 -438.36389 -183.88847 21.774669 -59.900958 -513.53912 -438.36389 0 118900 -438.36497 -438.36497 6.989319 10.349271 9.6681906 0.9504956 -438.36497 0 119000 -438.36512 -438.36512 -0.87301669 0.74981121 -2.4850336 -0.88382769 -438.36512 0 119100 -438.36512 -438.36512 7.931404 12.217029 -1.349541 12.926725 -438.36512 0 119200 -438.36513 -438.36513 0.14575488 0.14461794 0.11749623 0.17515046 -438.36513 0 119300 -438.36513 -438.36513 0.14798526 0.10342908 0.065136245 0.27539047 -438.36513 0 119400 -438.36513 -438.36513 0.030257806 0.064637871 0.063991903 -0.037856355 -438.36513 0 119500 -438.36513 -438.36513 0.0082330542 0.0058823668 0.0062313006 0.012585495 -438.36513 0 119600 -438.36513 -438.36513 -2.2953665e-05 -4.2355918e-05 -0.00032441703 0.00029791195 -438.36513 0 119700 -438.36513 -438.36513 -8.8648359e-10 -9.1217979e-08 7.8555438e-08 1.0003091e-08 -438.36513 0 119768 -438.36513 -438.36513 1.9900495e-09 -5.2405229e-10 4.0357621e-09 2.4584388e-09 -438.36513 0 Loop time of 1.14978 on 1 procs for 886 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 = -438.363891597 -438.365125548 -438.365125548 Force two-norm initial, final = 0.654393 6.92377e-12 Force max component initial, final = 0.632871 4.97304e-12 Final line search alpha, max atom move = 1 4.97304e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94979 | 0.94979 | 0.94979 | 0.0 | 82.61 Neigh | 0.05213 | 0.05213 | 0.05213 | 0.0 | 4.53 Comm | 0.050133 | 0.050133 | 0.050133 | 0.0 | 4.36 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.03 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.08 Other | | 0.09646 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 119768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119768 -438.40074 -438.40074 -197.27614 101.56736 -64.780563 -628.61522 -438.40074 0 119800 -438.40246 -438.40246 -36.737793 -13.934951 -48.528469 -47.74996 -438.40246 0 119900 -438.40262 -438.40262 12.401269 22.144039 5.5546788 9.5050895 -438.40262 0 120000 -438.40263 -438.40263 -0.56506739 5.6312926 3.7785362 -11.105031 -438.40263 0 120100 -438.40264 -438.40264 0.3490287 1.3392437 -0.21480192 -0.077355712 -438.40264 0 120200 -438.40264 -438.40264 -0.11179852 -0.15897073 -0.018808286 -0.15761655 -438.40264 0 120300 -438.40264 -438.40264 -0.065976832 -0.070277035 -0.028497196 -0.099156265 -438.40264 0 120400 -438.40264 -438.40264 -0.055643476 -0.089647644 -0.060719603 -0.016563182 -438.40264 0 120500 -438.40264 -438.40264 0.019111719 0.022475776 0.048974983 -0.014115601 -438.40264 0 120600 -438.40264 -438.40264 0.016973571 0.021848015 0.0043690856 0.024703611 -438.40264 0 120700 -438.40264 -438.40264 0.0019977254 0.0020268559 -0.00081237001 0.0047786902 -438.40264 0 120800 -438.40264 -438.40264 1.1534477e-05 -1.8997028e-05 1.984067e-05 3.3759789e-05 -438.40264 0 120877 -438.40264 -438.40264 -1.201766e-07 4.9565292e-07 -6.0998601e-07 -2.461967e-07 -438.40264 0 Loop time of 1.42888 on 1 procs for 1109 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.400741908 -438.402636289 -438.402636289 Force two-norm initial, final = 0.808224 1.95401e-09 Force max component initial, final = 0.774593 7.98141e-10 Final line search alpha, max atom move = 1 7.98141e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 81.03 Neigh | 0.082516 | 0.082516 | 0.082516 | 0.0 | 5.77 Comm | 0.039465 | 0.039465 | 0.039465 | 0.0 | 2.76 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.03 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.09 Other | | 0.1475 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 122 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 : 120877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120877 -438.45374 -438.45374 -190.02671 212.9779 -65.36154 -717.6965 -438.45374 0 120900 -438.45597 -438.45597 -42.970915 -10.594545 -16.84026 -101.47794 -438.45597 0 121000 -438.45628 -438.45628 -4.7641358 -1.6277814 -8.389416 -4.2752102 -438.45628 0 121100 -438.45631 -438.45631 -0.885135 -2.1104099 -0.60750169 0.062506541 -438.45631 0 121200 -438.45631 -438.45631 0.17842988 -4.5926159 3.1544151 1.9734904 -438.45631 0 121300 -438.45631 -438.45631 -0.057682346 -0.16193193 -0.17494094 0.16382583 -438.45631 0 121400 -438.45631 -438.45631 0.00048641601 0.0075406347 -0.0040548016 -0.002026585 -438.45631 0 121440 -438.45631 -438.45631 0.00028155845 0.00021937641 0.00026230068 0.00036299827 -438.45631 0 Loop time of 0.754173 on 1 procs for 563 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 = -438.453736185 -438.456314777 -438.456314777 Force two-norm initial, final = 0.947036 6.15318e-07 Force max component initial, final = 0.884236 4.47314e-07 Final line search alpha, max atom move = 1 4.47314e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45399 | 0.45399 | 0.45399 | 0.0 | 60.20 Neigh | 0.14775 | 0.14775 | 0.14775 | 0.0 | 19.59 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 2.14 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.1355 | | | 17.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 210 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 : 121440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121440 -438.52608 -438.52608 -160.21073 350.8574 -59.156937 -772.33264 -438.52608 0 121500 -438.52907 -438.52907 5.3325807 -6.9424756 5.1557652 17.784453 -438.52907 0 121600 -438.5292 -438.5292 2.4862188 1.8107036 3.9946103 1.6533424 -438.5292 0 121700 -438.52922 -438.52922 -0.25988828 0.032467245 -0.54604967 -0.26608242 -438.52922 0 121800 -438.52922 -438.52922 -0.78716268 -0.46912879 -0.90989383 -0.98246541 -438.52922 0 121900 -438.52922 -438.52922 -0.2602595 -0.13907552 -0.71184554 0.070142553 -438.52922 0 122000 -438.52922 -438.52922 -0.02718193 -0.094254731 -0.012707493 0.025416434 -438.52922 0 122100 -438.52922 -438.52922 -0.0045055199 -0.020356962 0.0011447533 0.0056956488 -438.52922 0 122200 -438.52922 -438.52922 4.1318142e-05 0.00034775507 -0.00021962695 -4.1736913e-06 -438.52922 0 122300 -438.52922 -438.52922 5.7672332e-07 -2.599376e-06 -6.4122593e-06 1.0741805e-05 -438.52922 0 122343 -438.52922 -438.52922 -1.7630687e-07 -1.4315717e-07 -1.3687906e-07 -2.4888438e-07 -438.52922 0 Loop time of 1.12486 on 1 procs for 903 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 = -438.526081262 -438.529216409 -438.529216409 Force two-norm initial, final = 1.06862 5.88173e-10 Force max component initial, final = 0.951409 3.06675e-10 Final line search alpha, max atom move = 1 3.06675e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86689 | 0.86689 | 0.86689 | 0.0 | 77.07 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 9.97 Comm | 0.036925 | 0.036925 | 0.036925 | 0.0 | 3.28 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.03 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.09 Other | | 0.1075 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 180 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 : 122343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122343 -438.61944 -438.61944 -82.399873 551.79714 -38.886101 -760.11066 -438.61944 0 122400 -438.62251 -438.62251 -21.747592 11.546848 -7.9696018 -68.820021 -438.62251 0 122500 -438.62267 -438.62267 -2.4800855 -2.1934352 -3.0800059 -2.1668154 -438.62267 0 122600 -438.62267 -438.62267 0.012461221 0.25804719 -0.060859524 -0.159804 -438.62267 0 122700 -438.62267 -438.62267 -0.025709207 0.62491791 -0.26972796 -0.43231757 -438.62267 0 122800 -438.62267 -438.62267 0.11345197 0.11970669 -0.0435406 0.26418983 -438.62267 0 122900 -438.62267 -438.62267 0.095323642 0.19668686 0.011443683 0.077840381 -438.62267 0 122954 -438.62267 -438.62267 0.051530658 0.12859626 0.041562334 -0.015566617 -438.62267 0 Loop time of 0.759016 on 1 procs for 611 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 = -438.619442018 -438.622670508 -438.622670508 Force two-norm initial, final = 1.17567 0.00017407 Force max component initial, final = 0.93622 0.000158282 Final line search alpha, max atom move = 1 0.000158282 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57445 | 0.57445 | 0.57445 | 0.0 | 75.68 Neigh | 0.089341 | 0.089341 | 0.089341 | 0.0 | 11.77 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.07886 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8511 ave 8511 max 8511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8511 Ave neighs/atom = 73.3707 Neighbor list builds = 138 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 : 122954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122954 -438.73122 -438.73122 76.879065 881.57915 -3.3026289 -647.63933 -438.73122 0 123000 -438.73378 -438.73378 -3.3289147 -12.718351 -3.6142644 6.3458712 -438.73378 0 123100 -438.73393 -438.73393 -12.133899 -12.281741 -11.143726 -12.97623 -438.73393 0 123200 -438.73395 -438.73395 -0.99895207 -0.88135586 -1.2429682 -0.87253214 -438.73395 0 123300 -438.73396 -438.73396 0.45091014 0.2490038 0.50024196 0.60348467 -438.73396 0 123400 -438.73396 -438.73396 0.047391157 0.050211034 0.058776877 0.033185558 -438.73396 0 123500 -438.73396 -438.73396 4.9377048e-05 0.00073513427 -0.00023673154 -0.00035027158 -438.73396 0 123600 -438.73396 -438.73396 -2.7631945e-06 -2.7181014e-06 7.9224569e-06 -1.3493939e-05 -438.73396 0 123700 -438.73396 -438.73396 5.9484765e-07 4.532513e-07 5.9108296e-07 7.4020868e-07 -438.73396 0 123800 -438.73396 -438.73396 9.2881262e-09 1.1751329e-08 2.9335855e-09 1.3179464e-08 -438.73396 0 123814 -438.73396 -438.73396 1.5234843e-09 5.0886506e-09 2.8788036e-09 -3.3970012e-09 -438.73396 0 Loop time of 1.09201 on 1 procs for 860 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 = -438.731215302 -438.733957391 -438.733957391 Force two-norm initial, final = 1.35763 9.71802e-12 Force max component initial, final = 1.08573 6.26151e-12 Final line search alpha, max atom move = 1 6.26151e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9082 | 0.9082 | 0.9082 | 0.0 | 83.17 Neigh | 0.074146 | 0.074146 | 0.074146 | 0.0 | 6.79 Comm | 0.04133 | 0.04133 | 0.04133 | 0.0 | 3.78 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.08 Other | | 0.06714 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 151 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 : 123814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123814 -438.85447 -438.85447 256.33709 1222.6774 26.511458 -480.17758 -438.85447 0 123900 -438.85656 -438.85656 -10.355331 -27.58243 -4.9722283 1.4886659 -438.85656 0 124000 -438.8566 -438.8566 3.9219732 4.0408608 3.2407678 4.484291 -438.8566 0 124100 -438.85661 -438.85661 0.053692249 -0.45759099 0.20565083 0.4130169 -438.85661 0 124200 -438.85661 -438.85661 0.05223385 0.040022717 -0.045039199 0.16171803 -438.85661 0 124300 -438.85661 -438.85661 5.9487402e-05 -0.0004085059 0.0023969235 -0.0018099554 -438.85661 0 124400 -438.85661 -438.85661 0.0018812071 0.0021452049 0.0015460941 0.0019523223 -438.85661 0 124500 -438.85661 -438.85661 1.3734143e-06 -1.3242421e-05 2.9884345e-06 1.4374229e-05 -438.85661 0 124600 -438.85661 -438.85661 2.4710224e-10 1.4486338e-09 -4.3944412e-09 3.6871141e-09 -438.85661 0 124700 -438.85661 -438.85661 -1.9556436e-08 1.8865839e-09 -3.1769321e-08 -2.8786571e-08 -438.85661 0 124721 -438.85661 -438.85661 1.7408082e-08 1.1498349e-09 3.3014939e-08 1.8059473e-08 -438.85661 0 Loop time of 1.23397 on 1 procs for 907 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.854472657 -438.856612343 -438.856612343 Force two-norm initial, final = 1.62211 4.65461e-11 Force max component initial, final = 1.50583 4.06842e-11 Final line search alpha, max atom move = 1 4.06842e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 82.00 Neigh | 0.055128 | 0.055128 | 0.055128 | 0.0 | 4.47 Comm | 0.077704 | 0.077704 | 0.077704 | 0.0 | 6.30 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.03 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.09 Other | | 0.0878 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 124721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124721 -438.97555 -438.97555 187.82176 1057.0441 -7.6000084 -485.97877 -438.97555 0 124800 -438.97766 -438.97766 -6.2510165 -6.383399 -18.531277 6.1616262 -438.97766 0 124900 -438.97771 -438.97771 6.8696324 10.898618 8.7094292 1.0008504 -438.97771 0 125000 -438.97771 -438.97771 0.28934275 0.19885009 0.92105055 -0.25187237 -438.97771 0 125100 -438.97771 -438.97771 -0.010671198 -0.012263255 -0.012747237 -0.0070031012 -438.97771 0 125200 -438.97771 -438.97771 0.015635526 0.0097846722 0.014803704 0.022318202 -438.97771 0 125300 -438.97771 -438.97771 0.0021563012 0.00026770509 0.0035842152 0.0026169832 -438.97771 0 125400 -438.97771 -438.97771 0.0018588285 0.0052770487 -0.0027740139 0.0030734506 -438.97771 0 125487 -438.97771 -438.97771 -4.9388962e-07 -8.0970789e-07 -4.0339997e-07 -2.6856101e-07 -438.97771 0 Loop time of 0.871519 on 1 procs for 766 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 = -438.975545412 -438.977714535 -438.977714535 Force two-norm initial, final = 1.43798 2.17689e-09 Force max component initial, final = 1.30203 9.96368e-10 Final line search alpha, max atom move = 1 9.96368e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7024 | 0.7024 | 0.7024 | 0.0 | 80.59 Neigh | 0.053234 | 0.053234 | 0.053234 | 0.0 | 6.11 Comm | 0.027027 | 0.027027 | 0.027027 | 0.0 | 3.10 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.08785 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 125487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125487 -439.07776 -439.07776 -347.17569 -75.529993 -99.72472 -866.27236 -439.07776 0 125500 -439.08127 -439.08127 476.56185 211.00636 242.36262 976.31658 -439.08127 0 125600 -439.08443 -439.08443 -39.423551 12.626134 -87.431699 -43.465088 -439.08443 0 125700 -439.08449 -439.08449 -5.333503 -1.8799047 -4.5080275 -9.6125767 -439.08449 0 125800 -439.08452 -439.08452 -1.3200927 -1.2519009 0.14358254 -2.8519598 -439.08452 0 125900 -439.08453 -439.08453 -0.11292899 0.0048826456 -0.49643221 0.15276258 -439.08453 0 126000 -439.08453 -439.08453 -0.30594918 -0.050897669 -0.77627316 -0.090676713 -439.08453 0 126100 -439.08453 -439.08453 -0.44404449 -0.17266394 -0.88318616 -0.27628338 -439.08453 0 126200 -439.08453 -439.08453 -0.017379973 -0.016899138 0.12578698 -0.16102776 -439.08453 0 126300 -439.08453 -439.08453 0.0095726019 -1.6754004e-05 0.024609209 0.0041253511 -439.08453 0 126400 -439.08453 -439.08453 0.032804298 0.033870256 0.033800582 0.030742055 -439.08453 0 126500 -439.08453 -439.08453 0.018909668 0.032808825 -0.014953217 0.038873396 -439.08453 0 126600 -439.08453 -439.08453 -0.018357232 -0.005566543 -0.018033311 -0.031471843 -439.08453 0 126700 -439.08453 -439.08453 -0.0012794768 -0.0032167153 -0.00048554692 -0.00013616801 -439.08453 0 126800 -439.08453 -439.08453 -1.105039e-05 9.1395444e-06 3.9295256e-05 -8.1585971e-05 -439.08453 0 126900 -439.08453 -439.08453 -2.7974705e-09 5.2745904e-08 -2.5936786e-08 -3.5201529e-08 -439.08453 0 127000 -439.08453 -439.08453 6.1395158e-09 5.4067074e-08 -1.4199187e-07 1.0634335e-07 -439.08453 0 127095 -439.08453 -439.08453 -1.7821698e-09 -4.2859883e-09 -1.7755777e-09 7.1505643e-10 -439.08453 0 Loop time of 1.80322 on 1 procs for 1608 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 = -439.077761486 -439.084526197 -439.084526197 Force two-norm initial, final = 1.11342 5.94028e-12 Force max component initial, final = 1.06717 5.27717e-12 Final line search alpha, max atom move = 1 5.27717e-12 Iterations, force evaluations = 1608 3216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 79.92 Neigh | 0.08642 | 0.08642 | 0.08642 | 0.0 | 4.79 Comm | 0.081453 | 0.081453 | 0.081453 | 0.0 | 4.52 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.03 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.09 Other | | 0.192 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 165 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 : 127095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127095 -439.16601 -439.16601 -912.64066 -1315.7904 -143.14669 -1278.9849 -439.16601 0 127100 -439.16948 -439.16948 215.37339 -792.54399 593.33915 845.32502 -439.16948 0 127200 -439.17978 -439.17978 44.840278 41.431518 55.118901 37.970414 -439.17978 0 127300 -439.17995 -439.17995 0.13987927 3.1261803 -3.348473 0.6419305 -439.17995 0 127400 -439.17996 -439.17996 -6.0354432 3.5762744 -19.032936 -2.6496684 -439.17996 0 127500 -439.17996 -439.17996 0.018783168 -0.53532318 -0.1227204 0.71439308 -439.17996 0 127600 -439.17996 -439.17996 -0.018497415 0.0017113721 -0.059243456 0.00203984 -439.17996 0 127672 -439.17996 -439.17996 -0.011980074 -0.0070902269 -0.0064880666 -0.022361928 -439.17996 0 Loop time of 0.897294 on 1 procs for 577 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 = -439.166010352 -439.179960927 -439.179960927 Force two-norm initial, final = 2.30302 4.03163e-05 Force max component initial, final = 1.62054 2.75368e-05 Final line search alpha, max atom move = 1 2.75368e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57922 | 0.57922 | 0.57922 | 0.0 | 64.55 Neigh | 0.18288 | 0.18288 | 0.18288 | 0.0 | 20.38 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 1.68 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.06 Other | | 0.1195 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 234 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 : 127672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127672 -439.25236 -439.25236 -1019.078 -1656.3908 -93.369522 -1307.4737 -439.25236 0 127700 -439.26599 -439.26599 43.821314 42.240602 56.467521 32.755821 -439.26599 0 127800 -439.2674 -439.2674 43.563073 78.090004 0.25801099 52.341204 -439.2674 0 127900 -439.26754 -439.26754 -10.64116 -20.597605 -18.33 7.0041248 -439.26754 0 128000 -439.26759 -439.26759 -0.13536784 -0.4437536 -0.2339115 0.27156159 -439.26759 0 128100 -439.26759 -439.26759 4.4506968 -4.3918693 10.917268 6.8266914 -439.26759 0 128200 -439.26759 -439.26759 -0.3931336 -0.47724547 -0.28111939 -0.42103594 -439.26759 0 128300 -439.26759 -439.26759 -0.036223134 -0.012881507 -0.058271988 -0.037515906 -439.26759 0 128400 -439.26759 -439.26759 -0.025634544 -0.012718922 -0.01604852 -0.048136191 -439.26759 0 128500 -439.26759 -439.26759 -0.028441476 -0.057756761 -0.020446467 -0.0071211996 -439.26759 0 128600 -439.26759 -439.26759 -0.033286711 -0.010487301 -0.060948017 -0.028424814 -439.26759 0 128690 -439.26759 -439.26759 -0.0094727603 0.003675201 -0.012649793 -0.019443688 -439.26759 0 Loop time of 1.4234 on 1 procs for 1018 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 = -439.252358396 -439.267590647 -439.267590647 Force two-norm initial, final = 2.63506 5.01413e-05 Force max component initial, final = 2.03879 2.39267e-05 Final line search alpha, max atom move = 1 2.39267e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96964 | 0.96964 | 0.96964 | 0.0 | 68.12 Neigh | 0.16707 | 0.16707 | 0.16707 | 0.0 | 11.74 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 8.59 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.03 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.07 Other | | 0.163 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 259 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128690 -439.32585 -439.32585 -794.7972 -1362.1348 7.888817 -1030.1456 -439.32585 0 128700 -439.33143 -439.33143 -351.32662 -28.704234 -528.03582 -497.23979 -439.33143 0 128800 -439.33572 -439.33572 18.658836 24.837706 18.324024 12.814778 -439.33572 0 128900 -439.33588 -439.33588 8.9282837 14.675754 4.477065 7.6320324 -439.33588 0 129000 -439.33588 -439.33588 -4.7467831 -8.4150167 -0.98139183 -4.8439407 -439.33588 0 129100 -439.33588 -439.33588 0.39440287 0.20041399 0.080332818 0.9024618 -439.33588 0 129200 -439.33588 -439.33588 0.026053047 0.0072333622 0.0085077146 0.062418064 -439.33588 0 129300 -439.33588 -439.33588 0.011427346 0.0014238201 -0.0017017914 0.034560009 -439.33588 0 129400 -439.33588 -439.33588 3.7437855e-05 0.0012107617 -0.00081083943 -0.00028760871 -439.33588 0 129500 -439.33588 -439.33588 -2.5073486e-06 -2.353494e-06 -2.673838e-06 -2.4947139e-06 -439.33588 0 129600 -439.33588 -439.33588 4.0437378e-09 7.9425261e-09 1.73645e-08 -1.3175813e-08 -439.33588 0 129700 -439.33588 -439.33588 -1.8679666e-09 -2.0585287e-09 6.5985204e-10 -4.205223e-09 -439.33588 0 129774 -439.33588 -439.33588 -1.6539885e-09 -1.7590211e-09 -1.6558005e-09 -1.5471439e-09 -439.33588 0 Loop time of 1.13176 on 1 procs for 1084 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 = -439.325846012 -439.335881294 -439.335881294 Force two-norm initial, final = 2.12965 3.79024e-12 Force max component initial, final = 1.67555 2.16462e-12 Final line search alpha, max atom move = 1 2.16462e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86412 | 0.86412 | 0.86412 | 0.0 | 76.35 Neigh | 0.061366 | 0.061366 | 0.061366 | 0.0 | 5.42 Comm | 0.075274 | 0.075274 | 0.075274 | 0.0 | 6.65 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.04 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.1295 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 182 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 : 129774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129774 -439.37123 -439.37123 -477.15998 -935.14967 135.30646 -631.63673 -439.37123 0 129800 -439.37513 -439.37513 25.628821 29.476931 30.903996 16.505534 -439.37513 0 129900 -439.37563 -439.37563 -8.8068703 -11.268191 -4.7489903 -10.40343 -439.37563 0 130000 -439.37568 -439.37568 -9.7085501 -3.8251984 -13.653209 -11.647243 -439.37568 0 130100 -439.37568 -439.37568 1.0091759 0.48951274 0.76231879 1.7756962 -439.37568 0 130200 -439.37568 -439.37568 0.21278733 -0.08206558 0.16092042 0.55950715 -439.37568 0 130300 -439.37568 -439.37568 -0.44554626 -0.47929969 -0.32039337 -0.53694572 -439.37568 0 130400 -439.37568 -439.37568 0.030508611 0.038733543 0.014440892 0.038351398 -439.37568 0 130500 -439.37568 -439.37568 -0.45619255 -0.49576641 -0.72758545 -0.1452258 -439.37568 0 130600 -439.37568 -439.37568 0.0068189023 0.033385199 -0.01099122 -0.0019372719 -439.37568 0 130700 -439.37568 -439.37568 0.0025780174 0.0013424429 0.0047971803 0.001594429 -439.37568 0 130800 -439.37568 -439.37568 0.0029705679 0.0053834631 -0.00045473577 0.0039829763 -439.37568 0 130900 -439.37568 -439.37568 -1.557353e-06 -2.0366786e-06 -6.4549294e-07 -1.9898873e-06 -439.37568 0 131000 -439.37568 -439.37568 1.7203424e-09 -3.2143286e-09 6.9010972e-09 1.4742587e-09 -439.37568 0 131100 -439.37568 -439.37568 1.5459373e-09 8.2793665e-09 -4.3830226e-09 7.4146809e-10 -439.37568 0 131133 -439.37568 -439.37568 1.0888599e-08 1.4318553e-08 8.1040514e-09 1.0243191e-08 -439.37568 0 Loop time of 1.34073 on 1 procs for 1359 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 = -439.371232737 -439.375680206 -439.375680206 Force two-norm initial, final = 1.41596 2.39632e-11 Force max component initial, final = 1.14979 1.76128e-11 Final line search alpha, max atom move = 1 1.76128e-11 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97357 | 0.97357 | 0.97357 | 0.0 | 72.61 Neigh | 0.18431 | 0.18431 | 0.18431 | 0.0 | 13.75 Comm | 0.028935 | 0.028935 | 0.028935 | 0.0 | 2.16 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.03 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.11 Other | | 0.1521 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 161 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 : 131133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131133 -439.38454 -439.38454 -86.310773 -444.44924 293.02397 -107.50705 -439.38454 0 131200 -439.38582 -439.38582 -9.1047421 4.7769651 -30.273201 -1.8179903 -439.38582 0 131300 -439.38586 -439.38586 8.9859956 -1.7227236 8.2623907 20.41832 -439.38586 0 131400 -439.38587 -439.38587 0.74069164 2.2920301 1.0977995 -1.1677547 -439.38587 0 131500 -439.38587 -439.38587 -0.42812042 1.8932151 -1.0391968 -2.1383796 -439.38587 0 131600 -439.38587 -439.38587 0.052815462 0.027956014 -0.093566826 0.2240572 -439.38587 0 131700 -439.38587 -439.38587 0.24101217 0.28453511 0.32696938 0.11153201 -439.38587 0 131800 -439.38587 -439.38587 0.050657047 -0.04747895 0.084843442 0.11460665 -439.38587 0 131900 -439.38587 -439.38587 -0.069164781 -0.060189398 -0.047216607 -0.10008834 -439.38587 0 132000 -439.38587 -439.38587 -0.082564092 -0.038670286 -0.07731733 -0.13170466 -439.38587 0 132028 -439.38587 -439.38587 -0.039875166 -0.05900351 -0.01630871 -0.044313278 -439.38587 0 Loop time of 0.756142 on 1 procs for 895 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 = -439.384541433 -439.385870863 -439.385870863 Force two-norm initial, final = 0.678554 0.00010228 Force max component initial, final = 0.546316 7.25601e-05 Final line search alpha, max atom move = 1 7.25601e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61889 | 0.61889 | 0.61889 | 0.0 | 81.85 Neigh | 0.029203 | 0.029203 | 0.029203 | 0.0 | 3.86 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 2.50 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.04 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.12 Other | | 0.08795 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 132028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132028 -439.36358 -439.36358 274.66695 134.28677 313.27309 376.441 -439.36358 0 132100 -439.36461 -439.36461 -16.656897 -42.985639 12.579073 -19.564126 -439.36461 0 132200 -439.36463 -439.36463 -3.3255708 -1.5612688 -4.6777247 -3.7377189 -439.36463 0 132300 -439.36463 -439.36463 0.31101802 0.038239966 0.46399112 0.43082296 -439.36463 0 132400 -439.36463 -439.36463 -0.23781603 -0.26279849 -0.156862 -0.2937876 -439.36463 0 132500 -439.36463 -439.36463 -0.013143008 -0.010951209 -0.011227985 -0.017249831 -439.36463 0 132600 -439.36463 -439.36463 -0.00012239543 -9.1746739e-05 -7.570729e-05 -0.00019973225 -439.36463 0 132700 -439.36463 -439.36463 -1.0696716e-07 -8.7959824e-08 -8.1290421e-08 -1.5165123e-07 -439.36463 0 132728 -439.36463 -439.36463 -1.0853746e-07 -4.3633216e-07 1.1914238e-07 -8.4226072e-09 -439.36463 0 Loop time of 0.452721 on 1 procs for 700 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 = -439.3635798 -439.364625583 -439.364625583 Force two-norm initial, final = 0.636717 5.64928e-10 Force max component initial, final = 0.462699 5.36442e-10 Final line search alpha, max atom move = 1 5.36442e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29316 | 0.29316 | 0.29316 | 0.0 | 64.75 Neigh | 0.048054 | 0.048054 | 0.048054 | 0.0 | 10.61 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 9.46 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.04 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.15 Other | | 0.06782 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 132728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132728 -439.3441 -439.3441 299.09144 -54.344174 526.33359 425.28491 -439.3441 0 132800 -439.34566 -439.34566 29.980349 33.902336 12.035849 44.002864 -439.34566 0 132900 -439.34569 -439.34569 0.86688967 1.0041244 1.0573872 0.5391574 -439.34569 0 133000 -439.3457 -439.3457 -0.55363852 -0.4234501 -0.47704802 -0.76041744 -439.3457 0 133100 -439.3457 -439.3457 0.34949711 0.3942091 0.18871768 0.46556453 -439.3457 0 133200 -439.3457 -439.3457 -0.20656134 -0.17198223 -0.22808839 -0.2196134 -439.3457 0 133300 -439.3457 -439.3457 0.041973245 0.0086025392 0.06160378 0.055713417 -439.3457 0 133400 -439.3457 -439.3457 0.0025699877 0.0029884562 -0.0052116987 0.0099332057 -439.3457 0 133500 -439.3457 -439.3457 5.6371236e-06 3.392518e-05 4.1876411e-05 -5.8890219e-05 -439.3457 0 133600 -439.3457 -439.3457 -1.4720176e-07 -2.423891e-06 1.453832e-06 5.2845367e-07 -439.3457 0 133694 -439.3457 -439.3457 -2.926606e-08 -3.1131612e-08 -1.1321898e-08 -4.534467e-08 -439.3457 0 Loop time of 1.0677 on 1 procs for 966 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 = -439.344099384 -439.345701005 -439.345701005 Force two-norm initial, final = 0.848598 7.56785e-11 Force max component initial, final = 0.647029 5.57437e-11 Final line search alpha, max atom move = 1 5.57437e-11 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91278 | 0.91278 | 0.91278 | 0.0 | 85.49 Neigh | 0.034111 | 0.034111 | 0.034111 | 0.0 | 3.19 Comm | 0.039883 | 0.039883 | 0.039883 | 0.0 | 3.74 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.03 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.10 Other | | 0.07952 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 133694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133694 -439.30472 -439.30472 438.71381 82.417771 631.67384 602.04983 -439.30472 0 133700 -439.30647 -439.30647 -815.58871 -465.19634 -874.90474 -1106.665 -439.30647 0 133800 -439.30728 -439.30728 -8.5519918 -14.050629 -10.041773 -1.5635737 -439.30728 0 133900 -439.3073 -439.3073 3.6539812 1.8144599 3.6270427 5.520441 -439.3073 0 134000 -439.3073 -439.3073 -0.29106553 -0.87474705 -0.6828048 0.68435525 -439.3073 0 134100 -439.3073 -439.3073 -0.020803668 -0.00035864935 0.0085107816 -0.070563137 -439.3073 0 134200 -439.3073 -439.3073 -0.0028455359 0.0072710098 -0.010637436 -0.005170181 -439.3073 0 134300 -439.3073 -439.3073 -0.0062199672 0.00040957907 -0.0079562332 -0.011113248 -439.3073 0 134400 -439.3073 -439.3073 0.00015820471 0.00023020601 -5.5754035e-05 0.00030016217 -439.3073 0 134500 -439.3073 -439.3073 -1.8586244e-07 -3.1501662e-06 1.9847325e-09 2.5905941e-06 -439.3073 0 134600 -439.3073 -439.3073 8.5744588e-08 4.8786102e-08 1.3372844e-07 7.4719219e-08 -439.3073 0 134700 -439.3073 -439.3073 -3.9036178e-08 -3.715106e-08 -4.697522e-08 -3.2982254e-08 -439.3073 0 134773 -439.3073 -439.3073 1.8511988e-09 4.8156611e-10 2.2695098e-09 2.8025204e-09 -439.3073 0 Loop time of 1.30616 on 1 procs for 1079 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 = -439.304719605 -439.307299414 -439.307299414 Force two-norm initial, final = 1.09582 4.6446e-12 Force max component initial, final = 0.776646 3.4459e-12 Final line search alpha, max atom move = 1 3.4459e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 81.94 Neigh | 0.094455 | 0.094455 | 0.094455 | 0.0 | 7.23 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 1.87 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.03 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.09 Other | | 0.1154 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 134773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134773 -439.25025 -439.25025 539.99524 165.69168 736.71217 717.58187 -439.25025 0 134800 -439.25347 -439.25347 -14.535788 -24.822532 -22.244848 3.4600171 -439.25347 0 134900 -439.25366 -439.25366 35.319253 22.860237 52.313406 30.784116 -439.25366 0 135000 -439.25368 -439.25368 -0.37023331 -0.75842654 -1.3360055 0.98373208 -439.25368 0 135100 -439.25368 -439.25368 0.14141377 0.25511912 0.13875776 0.030364436 -439.25368 0 135200 -439.25368 -439.25368 0.019151973 0.015623058 0.025401651 0.01643121 -439.25368 0 135300 -439.25368 -439.25368 -0.0011464551 -0.0010884861 -0.00088712194 -0.0014637573 -439.25368 0 135400 -439.25368 -439.25368 -0.00013377096 -0.0001770126 -9.7072506e-05 -0.00012722777 -439.25368 0 135442 -439.25368 -439.25368 -5.5807339e-05 -5.3434056e-05 -6.7019797e-05 -4.6968165e-05 -439.25368 0 Loop time of 0.888586 on 1 procs for 669 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 = -439.250248897 -439.253682846 -439.253682846 Force two-norm initial, final = 1.30112 1.20357e-07 Force max component initial, final = 0.906 8.24139e-08 Final line search alpha, max atom move = 1 8.24139e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68952 | 0.68952 | 0.68952 | 0.0 | 77.60 Neigh | 0.053649 | 0.053649 | 0.053649 | 0.0 | 6.04 Comm | 0.044123 | 0.044123 | 0.044123 | 0.0 | 4.97 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.03 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.09 Other | | 0.1002 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 147 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 : 135442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135442 -439.1867 -439.1867 572.87489 189.36506 777.05951 752.2001 -439.1867 0 135500 -439.19032 -439.19032 -73.432676 -103.23358 -82.828463 -34.235987 -439.19032 0 135600 -439.19045 -439.19045 -1.6377242 -5.9385219 3.5891465 -2.5637972 -439.19045 0 135700 -439.19045 -439.19045 0.63120991 0.46013495 0.78607242 0.64742236 -439.19045 0 135800 -439.19045 -439.19045 -0.0017973876 0.019337077 -0.040532079 0.015802839 -439.19045 0 135900 -439.19045 -439.19045 -0.00053405276 -0.0010053484 -0.0033371834 0.0027403735 -439.19045 0 136000 -439.19045 -439.19045 -4.714151e-07 -1.6935475e-06 -1.5963e-06 1.8756022e-06 -439.19045 0 136100 -439.19045 -439.19045 -1.6302306e-06 -1.3115248e-06 -2.0380217e-06 -1.5411453e-06 -439.19045 0 136200 -439.19045 -439.19045 -4.195391e-10 -1.7594116e-08 -2.1223173e-08 3.7558671e-08 -439.19045 0 136300 -439.19045 -439.19045 -1.2149149e-09 -4.7125668e-09 -3.6660514e-09 4.7338735e-09 -439.19045 0 136341 -439.19045 -439.19045 3.4890267e-09 1.453549e-09 5.0788583e-09 3.9346728e-09 -439.19045 0 Loop time of 0.938315 on 1 procs for 899 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 = -439.18669895 -439.190453538 -439.190453538 Force two-norm initial, final = 1.37024 8.49831e-12 Force max component initial, final = 0.955899 6.24746e-12 Final line search alpha, max atom move = 1 6.24746e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61369 | 0.61369 | 0.61369 | 0.0 | 65.40 Neigh | 0.0713 | 0.0713 | 0.0713 | 0.0 | 7.60 Comm | 0.082117 | 0.082117 | 0.082117 | 0.0 | 8.75 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.03 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.17 | | | 18.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 136341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136341 -439.12378 -439.12378 505.07738 128.08036 707.94864 679.20314 -439.12378 0 136400 -439.12683 -439.12683 -9.3864671 -2.6893425 -9.9670127 -15.503046 -439.12683 0 136500 -439.12698 -439.12698 2.612336 -4.2345285 3.7953989 8.2761375 -439.12698 0 136600 -439.12698 -439.12698 4.4708796 1.1882353 9.330465 2.8939384 -439.12698 0 136700 -439.12698 -439.12698 0.20006323 0.097836745 0.054146239 0.4482067 -439.12698 0 136800 -439.12699 -439.12699 -0.11402296 -0.088105807 -0.07652071 -0.17744237 -439.12699 0 136900 -439.12699 -439.12699 -0.003026109 -0.0058467539 -0.0018543753 -0.0013771977 -439.12699 0 136973 -439.12699 -439.12699 0.0013758365 0.00016812259 -0.0027899311 0.0067493179 -439.12699 0 Loop time of 0.676117 on 1 procs for 632 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 = -439.123778226 -439.126985054 -439.126985054 Force two-norm initial, final = 1.2341 9.0238e-06 Force max component initial, final = 0.871174 8.3067e-06 Final line search alpha, max atom move = 1 8.3067e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51484 | 0.51484 | 0.51484 | 0.0 | 76.15 Neigh | 0.081702 | 0.081702 | 0.081702 | 0.0 | 12.08 Comm | 0.023585 | 0.023585 | 0.023585 | 0.0 | 3.49 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05517 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 168 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 : 136973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136973 -439.07296 -439.07296 409.72635 77.533656 593.10443 558.54097 -439.07296 0 137000 -439.07501 -439.07501 38.053318 55.875403 47.353213 10.931339 -439.07501 0 137100 -439.07522 -439.07522 5.7434295 -0.13284826 4.0948356 13.268301 -439.07522 0 137200 -439.07523 -439.07523 -1.5547065 -2.2057837 -2.5822031 0.12386722 -439.07523 0 137300 -439.07523 -439.07523 -1.8162082 -1.1982763 -1.948517 -2.3018313 -439.07523 0 137400 -439.07523 -439.07523 0.00027727763 0.002749143 -5.3498474e-05 -0.0018638117 -439.07523 0 137430 -439.07523 -439.07523 0.00020657512 0.00024126572 -0.0019171905 0.0022956502 -439.07523 0 Loop time of 0.250169 on 1 procs for 457 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 = -439.072961452 -439.075225658 -439.075225658 Force two-norm initial, final = 1.01988 3.88757e-06 Force max component initial, final = 0.730092 2.82625e-06 Final line search alpha, max atom move = 1 2.82625e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17861 | 0.17861 | 0.17861 | 0.0 | 71.40 Neigh | 0.029218 | 0.029218 | 0.029218 | 0.0 | 11.68 Comm | 0.01168 | 0.01168 | 0.01168 | 0.0 | 4.67 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.19 Other | | 0.03007 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 137430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137430 -439.04185 -439.04185 311.91773 75.410495 439.42339 420.91929 -439.04185 0 137500 -439.0431 -439.0431 9.5925378 8.2023567 10.354478 10.220779 -439.0431 0 137600 -439.04314 -439.04314 -7.7507691 -13.042713 -2.0361007 -8.1734932 -439.04314 0 137700 -439.04315 -439.04315 -0.77367064 -0.80240112 -1.2013618 -0.31724902 -439.04315 0 137800 -439.04315 -439.04315 -2.621777 -3.3433972 -1.7114746 -2.8104592 -439.04315 0 137900 -439.04315 -439.04315 0.003426533 0.0072430182 -0.011570944 0.014607525 -439.04315 0 138000 -439.04315 -439.04315 -0.0065424184 -0.0063446737 -0.0010189971 -0.012263584 -439.04315 0 138073 -439.04315 -439.04315 -4.4061424e-06 0.00037181566 -0.00068903723 0.00030400315 -439.04315 0 Loop time of 0.692828 on 1 procs for 643 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.041852656 -439.043150343 -439.043150343 Force two-norm initial, final = 0.763763 1.2213e-06 Force max component initial, final = 0.541075 8.48446e-07 Final line search alpha, max atom move = 1 8.48446e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52499 | 0.52499 | 0.52499 | 0.0 | 75.78 Neigh | 0.062137 | 0.062137 | 0.062137 | 0.0 | 8.97 Comm | 0.030105 | 0.030105 | 0.030105 | 0.0 | 4.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.11 Other | | 0.07468 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 138073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138073 -439.03043 -439.03043 165.22815 52.539391 202.7014 240.44366 -439.03043 0 138100 -439.03081 -439.03081 0.59788014 -0.94056163 -1.3785992 4.1128012 -439.03081 0 138200 -439.03086 -439.03086 0.55822488 0.39265299 1.2878344 -0.0058127783 -439.03086 0 138300 -439.03087 -439.03087 2.7452456 4.2467941 2.0688367 1.920106 -439.03087 0 138400 -439.03087 -439.03087 -0.23354009 -0.35870356 0.44300382 -0.78492052 -439.03087 0 138500 -439.03087 -439.03087 -0.18628512 -0.40320214 -0.075013536 -0.080639673 -439.03087 0 138600 -439.03087 -439.03087 -0.036431456 -0.030581323 -0.018806864 -0.059906182 -439.03087 0 138604 -439.03087 -439.03087 -0.019829424 -0.09363147 0.011992955 0.022150242 -439.03087 0 Loop time of 0.780633 on 1 procs for 531 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 = -439.030428525 -439.030869557 -439.030869557 Force two-norm initial, final = 0.398219 0.000123979 Force max component initial, final = 0.296133 0.000115335 Final line search alpha, max atom move = 1 0.000115335 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55874 | 0.55874 | 0.55874 | 0.0 | 71.58 Neigh | 0.13431 | 0.13431 | 0.13431 | 0.0 | 17.21 Comm | 0.026363 | 0.026363 | 0.026363 | 0.0 | 3.38 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.06038 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 138604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138604 -439.03525 -439.03525 -25.348296 -19.067089 -84.573522 27.595723 -439.03525 0 138700 -439.03541 -439.03541 -2.4939278 -3.343082 -2.170921 -1.9677804 -439.03541 0 138800 -439.03541 -439.03541 1.1045324 0.14412086 0.5358496 2.6336267 -439.03541 0 138900 -439.03542 -439.03542 -0.099295417 -0.12519756 -0.18807436 0.015385666 -439.03542 0 139000 -439.03542 -439.03542 0.02331678 0.14104547 -0.0022877128 -0.068807422 -439.03542 0 139100 -439.03542 -439.03542 0.0011937582 -0.016896829 0.014863552 0.0056145515 -439.03542 0 139200 -439.03542 -439.03542 0.11750212 0.087063778 0.083810959 0.18163162 -439.03542 0 139300 -439.03542 -439.03542 -0.021054991 -0.039652261 -0.012535087 -0.010977626 -439.03542 0 139400 -439.03542 -439.03542 0.00012782351 0.00011766062 4.8907629e-05 0.00021690229 -439.03542 0 139500 -439.03542 -439.03542 6.160797e-05 -7.4999117e-05 9.7406636e-05 0.00016241639 -439.03542 0 139600 -439.03542 -439.03542 1.9248863e-06 -1.6062232e-05 3.1266192e-05 -9.4293011e-06 -439.03542 0 139610 -439.03542 -439.03542 9.8119545e-06 1.277902e-05 -4.4090218e-05 6.0747062e-05 -439.03542 0 Loop time of 1.02334 on 1 procs for 1006 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 = -439.035248279 -439.035415454 -439.035415454 Force two-norm initial, final = 0.120002 9.74748e-08 Force max component initial, final = 0.104174 7.48198e-08 Final line search alpha, max atom move = 1 7.48198e-08 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78357 | 0.78357 | 0.78357 | 0.0 | 76.57 Neigh | 0.020277 | 0.020277 | 0.020277 | 0.0 | 1.98 Comm | 0.03536 | 0.03536 | 0.03536 | 0.0 | 3.46 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.04 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.11 Other | | 0.1826 | | | 17.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 139610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139610 -439.05747 -439.05747 -200.26211 -79.279435 -351.13452 -170.37238 -439.05747 0 139700 -439.05799 -439.05799 -2.5445298 -8.1594674 -1.0560916 1.5819696 -439.05799 0 139800 -439.058 -439.058 -0.021882017 -0.40870218 0.17885796 0.16419817 -439.058 0 139900 -439.058 -439.058 -0.1454265 -0.20157032 -0.064561201 -0.17014797 -439.058 0 140000 -439.058 -439.058 -0.0014078624 0.0133711 -0.0020236078 -0.01557108 -439.058 0 140100 -439.058 -439.058 -2.6735059e-06 -5.180093e-05 7.6748458e-05 -3.2968046e-05 -439.058 0 140200 -439.058 -439.058 3.9027429e-08 6.9461341e-08 1.4805491e-08 3.2815454e-08 -439.058 0 140300 -439.058 -439.058 2.8856954e-09 -1.9208121e-09 6.1787318e-09 4.3991665e-09 -439.058 0 140375 -439.058 -439.058 2.2481268e-09 1.2816595e-09 2.9725134e-09 2.4902077e-09 -439.058 0 Loop time of 0.778563 on 1 procs for 765 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 = -439.057466759 -439.0580001 -439.0580001 Force two-norm initial, final = 0.496741 5.22647e-12 Force max component initial, final = 0.4325 3.66161e-12 Final line search alpha, max atom move = 1 3.66161e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57587 | 0.57587 | 0.57587 | 0.0 | 73.97 Neigh | 0.013381 | 0.013381 | 0.013381 | 0.0 | 1.72 Comm | 0.029062 | 0.029062 | 0.029062 | 0.0 | 3.73 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.03 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.12 Other | | 0.1591 | | | 20.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 140375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140375 -439.09847 -439.09847 -328.00787 -113.75772 -545.36373 -324.90216 -439.09847 0 140400 -439.09973 -439.09973 -6.0192831 -23.270565 -12.699561 17.912276 -439.09973 0 140500 -439.0998 -439.0998 -1.0287783 -2.3099027 -3.1227619 2.3463296 -439.0998 0 140600 -439.09981 -439.09981 -0.14921407 -0.28672751 -0.184039 0.023124289 -439.09981 0 140700 -439.09981 -439.09981 0.01397585 -0.18945259 0.055332963 0.17604718 -439.09981 0 140706 -439.09981 -439.09981 -0.032615115 -0.051843551 -0.036168435 -0.0098333584 -439.09981 0 Loop time of 0.376175 on 1 procs for 331 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 = -439.098465531 -439.099814614 -439.099814614 Force two-norm initial, final = 0.804494 8.74975e-05 Force max component initial, final = 0.671631 6.38237e-05 Final line search alpha, max atom move = 1 6.38237e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24861 | 0.24861 | 0.24861 | 0.0 | 66.09 Neigh | 0.085127 | 0.085127 | 0.085127 | 0.0 | 22.63 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 5.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.09 Other | | 0.0204 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 140706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140706 -439.15298 -439.15298 -454.35884 -190.14549 -703.0385 -469.89254 -439.15298 0 140800 -439.15523 -439.15523 -35.889576 -56.339761 -12.514875 -38.814093 -439.15523 0 140900 -439.15524 -439.15524 0.96462997 0.85438886 0.99947369 1.0400274 -439.15524 0 141000 -439.15525 -439.15525 -1.7426141 -2.8967729 -4.3625039 2.0314343 -439.15525 0 141100 -439.15525 -439.15525 -0.049604464 -0.028489392 0.035155026 -0.15547903 -439.15525 0 141200 -439.15525 -439.15525 -0.0010442797 0.00014145629 0.001625934 -0.0049002292 -439.15525 0 141300 -439.15525 -439.15525 -0.0027508555 0.00071314313 -0.0032589068 -0.0057068027 -439.15525 0 141323 -439.15525 -439.15525 0.00078170103 0.0020325417 0.0020307639 -0.0017182026 -439.15525 0 Loop time of 0.329988 on 1 procs for 617 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 = -439.15298175 -439.155246196 -439.155246196 Force two-norm initial, final = 1.08121 4.39761e-06 Force max component initial, final = 0.865607 2.50144e-06 Final line search alpha, max atom move = 1 2.50144e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23974 | 0.23974 | 0.23974 | 0.0 | 72.65 Neigh | 0.033133 | 0.033133 | 0.033133 | 0.0 | 10.04 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 4.59 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.05 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.22 Other | | 0.04106 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 141323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141323 -439.21003 -439.21003 -518.40608 -243.5766 -765.90287 -545.73877 -439.21003 0 141400 -439.21275 -439.21275 18.475964 22.31709 24.864882 8.2459191 -439.21275 0 141500 -439.21278 -439.21278 -0.54626776 0.48396767 -1.8045945 -0.31817647 -439.21278 0 141600 -439.21279 -439.21279 0.01117938 -0.0048326532 0.0031424972 0.035228296 -439.21279 0 141700 -439.21279 -439.21279 -0.030206147 -0.029161432 -0.014773857 -0.046683153 -439.21279 0 141800 -439.21279 -439.21279 -0.00011437444 -0.00012675012 -0.00012281841 -9.3554796e-05 -439.21279 0 141900 -439.21279 -439.21279 -4.9286207e-06 -5.1098338e-06 -3.9123911e-06 -5.7636372e-06 -439.21279 0 141989 -439.21279 -439.21279 9.5020781e-08 1.5436097e-08 5.5415394e-08 2.1421085e-07 -439.21279 0 Loop time of 0.488547 on 1 procs for 666 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 = -439.210028803 -439.212787717 -439.212787717 Force two-norm initial, final = 1.21204 2.73707e-10 Force max component initial, final = 0.942735 2.63585e-10 Final line search alpha, max atom move = 1 2.63585e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40131 | 0.40131 | 0.40131 | 0.0 | 82.14 Neigh | 0.027972 | 0.027972 | 0.027972 | 0.0 | 5.73 Comm | 0.015174 | 0.015174 | 0.015174 | 0.0 | 3.11 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.05 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.14 Other | | 0.04317 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 108 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 : 141989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141989 -439.2602 -439.2602 -486.85726 -211.39119 -719.51258 -529.66801 -439.2602 0 142000 -439.26216 -439.26216 33.905827 91.431682 51.30794 -41.022141 -439.26216 0 142100 -439.2627 -439.2627 -1.9215099 -13.541521 7.9720086 -0.19501683 -439.2627 0 142200 -439.26272 -439.26272 -2.2625299 -5.4793892 -1.5613943 0.25319394 -439.26272 0 142300 -439.26272 -439.26272 0.0071076047 -0.17573762 0.21384693 -0.0167865 -439.26272 0 142400 -439.26272 -439.26272 -0.00059576999 0.017501953 -0.0095598139 -0.0097294493 -439.26272 0 142500 -439.26272 -439.26272 0.00013971482 -0.0011647512 0.00010106734 0.0014828283 -439.26272 0 142600 -439.26272 -439.26272 0.00088933154 -0.00033275435 0.0045670419 -0.0015662929 -439.26272 0 142700 -439.26272 -439.26272 2.481919e-06 3.916716e-06 1.6844986e-06 1.8445424e-06 -439.26272 0 142800 -439.26272 -439.26272 3.8068027e-08 2.8756466e-08 1.2501407e-07 -3.9566459e-08 -439.26272 0 142900 -439.26272 -439.26272 -1.175165e-08 -3.3531181e-08 4.4394395e-09 -6.1632072e-09 -439.26272 0 142915 -439.26272 -439.26272 3.476686e-09 -8.6383472e-09 1.3292873e-08 5.7755325e-09 -439.26272 0 Loop time of 0.84194 on 1 procs for 926 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 = -439.260199653 -439.262720534 -439.262720534 Force two-norm initial, final = 1.14591 2.12334e-11 Force max component initial, final = 0.885365 1.63598e-11 Final line search alpha, max atom move = 1 1.63598e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64707 | 0.64707 | 0.64707 | 0.0 | 76.86 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 3.73 Comm | 0.072011 | 0.072011 | 0.072011 | 0.0 | 8.55 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.04 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.11 Other | | 0.09017 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 113 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 : 142915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142915 -439.29745 -439.29745 -389.15394 -116.04296 -604.24519 -447.17365 -439.29745 0 143000 -439.29925 -439.29925 -13.929087 -25.48405 -21.23477 4.931559 -439.29925 0 143100 -439.29926 -439.29926 -0.23611629 1.8627345 -0.83295167 -1.7381317 -439.29926 0 143200 -439.29926 -439.29926 -0.15537551 0.2772023 -0.33571527 -0.40761356 -439.29926 0 143300 -439.29926 -439.29926 -0.0088830075 -0.010134763 -0.015489576 -0.0010246836 -439.29926 0 143354 -439.29926 -439.29926 -0.0048474157 0.016158767 -0.050144212 0.019443199 -439.29926 0 Loop time of 0.512227 on 1 procs for 439 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 = -439.297452695 -439.299257415 -439.299257415 Force two-norm initial, final = 0.949549 6.99792e-05 Force max component initial, final = 0.743328 6.16979e-05 Final line search alpha, max atom move = 1 6.16979e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43303 | 0.43303 | 0.43303 | 0.0 | 84.54 Neigh | 0.039319 | 0.039319 | 0.039319 | 0.0 | 7.68 Comm | 0.010668 | 0.010668 | 0.010668 | 0.0 | 2.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.09 Other | | 0.02866 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 94 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 : 143354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143354 -439.31804 -439.31804 -285.55365 -13.942585 -498.14724 -344.57112 -439.31804 0 143400 -439.31916 -439.31916 -15.803926 -17.988407 -23.664978 -5.7583927 -439.31916 0 143500 -439.31918 -439.31918 0.84131489 0.81018258 0.57898999 1.1347721 -439.31918 0 143600 -439.31918 -439.31918 0.39859364 0.002670937 0.62694564 0.56616433 -439.31918 0 143700 -439.31918 -439.31918 0.08005761 0.08400857 0.16214574 -0.0059814824 -439.31918 0 143800 -439.31918 -439.31918 0.050778841 0.015271737 0.07916472 0.057900067 -439.31918 0 143900 -439.31918 -439.31918 0.0040456783 -0.0059806475 0.011269905 0.006847777 -439.31918 0 144000 -439.31918 -439.31918 0.0017777679 0.0013256676 -0.002007756 0.0060153921 -439.31918 0 144100 -439.31918 -439.31918 1.2302058e-06 -2.9935955e-05 -4.5421997e-05 7.904857e-05 -439.31918 0 144200 -439.31918 -439.31918 2.1647874e-08 4.8963365e-08 3.5530333e-08 -1.9550075e-08 -439.31918 0 144246 -439.31918 -439.31918 2.4776805e-09 2.3425895e-09 1.2723226e-08 -7.6327743e-09 -439.31918 0 Loop time of 0.965149 on 1 procs for 892 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.318039039 -439.319178845 -439.319178845 Force two-norm initial, final = 0.75555 1.85332e-11 Force max component initial, final = 0.612681 1.5652e-11 Final line search alpha, max atom move = 1 1.5652e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82492 | 0.82492 | 0.82492 | 0.0 | 85.47 Neigh | 0.03699 | 0.03699 | 0.03699 | 0.0 | 3.83 Comm | 0.032874 | 0.032874 | 0.032874 | 0.0 | 3.41 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.06914 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 144246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144246 -439.31956 -439.31956 -95.928074 233.52102 -377.25441 -144.05084 -439.31956 0 144300 -439.32008 -439.32008 -1.5885295 -1.1663576 0.74785981 -4.3470907 -439.32008 0 144400 -439.32008 -439.32008 -3.5747933 -0.54818195 -7.773537 -2.4026611 -439.32008 0 144500 -439.32008 -439.32008 -0.27238321 -0.32628976 0.088569292 -0.57942917 -439.32008 0 144600 -439.32009 -439.32009 -1.574999 -3.4590136 2.4593745 -3.725358 -439.32009 0 144700 -439.32009 -439.32009 0.041586504 0.0368672 0.012020071 0.07587224 -439.32009 0 144794 -439.32009 -439.32009 0.10412607 0.030596077 0.090333843 0.19144828 -439.32009 0 Loop time of 0.681521 on 1 procs for 548 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.319563906 -439.320085306 -439.320085306 Force two-norm initial, final = 0.578426 0.000265075 Force max component initial, final = 0.463923 0.000235427 Final line search alpha, max atom move = 1 0.000235427 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52313 | 0.52313 | 0.52313 | 0.0 | 76.76 Neigh | 0.049934 | 0.049934 | 0.049934 | 0.0 | 7.33 Comm | 0.011287 | 0.011287 | 0.011287 | 0.0 | 1.66 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.08 Other | | 0.09644 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 144794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144794 -439.29745 -439.29745 249.64632 705.74949 -234.68283 277.87232 -439.29745 0 144800 -439.29876 -439.29876 -527.32114 -556.55744 -145.25692 -880.14906 -439.29876 0 144900 -439.29916 -439.29916 -1.5172282 3.9179274 5.6221536 -14.091766 -439.29916 0 145000 -439.29918 -439.29918 -2.6649919 -5.9997921 -0.082961002 -1.9122224 -439.29918 0 145100 -439.29918 -439.29918 -1.811106 -3.0688924 -0.77058523 -1.5938405 -439.29918 0 145200 -439.29918 -439.29918 -0.18782821 -0.2372603 -0.11160105 -0.21462329 -439.29918 0 145231 -439.29918 -439.29918 -0.007324293 0.023720972 0.0081464637 -0.053840315 -439.29918 0 Loop time of 0.378432 on 1 procs for 437 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 = -439.297453459 -439.299178751 -439.299178751 Force two-norm initial, final = 0.98823 0.000100731 Force max component initial, final = 0.86784 6.62155e-05 Final line search alpha, max atom move = 1 6.62155e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28587 | 0.28587 | 0.28587 | 0.0 | 75.54 Neigh | 0.038493 | 0.038493 | 0.038493 | 0.0 | 10.17 Comm | 0.024167 | 0.024167 | 0.024167 | 0.0 | 6.39 Output | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.48 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.11 Other | | 0.02767 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 107 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 : 145231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145231 -439.24798 -439.24798 638.13941 1223.9254 -99.135556 789.62839 -439.24798 0 145300 -439.25363 -439.25363 -4.1735757 -3.204663 -2.4185945 -6.8974697 -439.25363 0 145400 -439.2537 -439.2537 -8.675868 -9.2124918 -3.8253585 -12.989754 -439.2537 0 145500 -439.25371 -439.25371 -1.6290507 -0.30243712 -2.4463695 -2.1383456 -439.25371 0 145600 -439.25371 -439.25371 1.5824202 1.5901237 1.6086867 1.5484502 -439.25371 0 145700 -439.25371 -439.25371 -0.0034804756 -0.041155282 0.02475053 0.0059633253 -439.25371 0 145769 -439.25371 -439.25371 0.001199136 0.0021763162 0.0017758299 -0.00035473823 -439.25371 0 Loop time of 0.423388 on 1 procs for 538 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.247983494 -439.253711731 -439.253711731 Force two-norm initial, final = 1.82031 5.26866e-06 Force max component initial, final = 1.50521 2.67485e-06 Final line search alpha, max atom move = 1 2.67485e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29363 | 0.29363 | 0.29363 | 0.0 | 69.35 Neigh | 0.061361 | 0.061361 | 0.061361 | 0.0 | 14.49 Comm | 0.011097 | 0.011097 | 0.011097 | 0.0 | 2.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.10 Other | | 0.05676 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 145769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145769 -439.17492 -439.17492 893.58149 1517.8083 8.0719872 1154.8642 -439.17492 0 145800 -439.18508 -439.18508 -2.1289552 -7.5602096 -11.11576 12.289104 -439.18508 0 145900 -439.18547 -439.18547 -1.7464086 -3.4635106 -0.67022529 -1.10549 -439.18547 0 146000 -439.1855 -439.1855 0.8330418 0.54039763 1.5277109 0.4310169 -439.1855 0 146100 -439.1855 -439.1855 5.9594044 3.2585236 7.9753629 6.6443267 -439.1855 0 146200 -439.18551 -439.18551 -0.032227795 -0.073634474 -0.030908104 0.0078591942 -439.18551 0 146300 -439.18551 -439.18551 0.027826468 0.020925113 0.032074106 0.030480184 -439.18551 0 146400 -439.18551 -439.18551 -0.0018577512 -0.01280436 0.0016200085 0.0056110978 -439.18551 0 146500 -439.18551 -439.18551 -4.5921223e-05 0.0028793051 -0.0013269368 -0.001690132 -439.18551 0 146600 -439.18551 -439.18551 -8.6556857e-05 -0.00020040132 -2.5542127e-05 -3.3727126e-05 -439.18551 0 146700 -439.18551 -439.18551 -6.7787557e-07 -1.045487e-05 4.355266e-06 4.0659773e-06 -439.18551 0 146800 -439.18551 -439.18551 4.4923442e-07 4.9053997e-07 6.1550794e-07 2.4165534e-07 -439.18551 0 146828 -439.18551 -439.18551 -2.5040999e-07 -2.2172266e-07 -2.182382e-07 -3.1126909e-07 -439.18551 0 Loop time of 0.71147 on 1 procs for 1059 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 = -439.174918303 -439.185505339 -439.185505339 Force two-norm initial, final = 2.38221 5.45622e-10 Force max component initial, final = 1.86722 3.83089e-10 Final line search alpha, max atom move = 1 3.83089e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53519 | 0.53519 | 0.53519 | 0.0 | 75.22 Neigh | 0.066039 | 0.066039 | 0.066039 | 0.0 | 9.28 Comm | 0.021264 | 0.021264 | 0.021264 | 0.0 | 2.99 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.05 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.14 Other | | 0.08761 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 157 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 : 146828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146828 -439.09265 -439.09265 927.57424 1413.144 82.080005 1287.4987 -439.09265 0 146900 -439.10467 -439.10467 -95.172192 -137.95626 -22.019333 -125.54098 -439.10467 0 147000 -439.10493 -439.10493 3.7075925 2.4677846 1.5302488 7.124744 -439.10493 0 147100 -439.10494 -439.10494 0.27854837 0.57349472 0.17962185 0.082528547 -439.10494 0 147200 -439.10494 -439.10494 0.03591319 0.037273165 0.036083776 0.03438263 -439.10494 0 147300 -439.10494 -439.10494 -0.00059629107 -0.0021285275 0.00064603262 -0.00030637832 -439.10494 0 147400 -439.10494 -439.10494 -3.4517472e-06 -4.5754626e-06 -1.9390457e-06 -3.8407333e-06 -439.10494 0 147499 -439.10494 -439.10494 -2.5947086e-09 -6.8899064e-09 -6.1553368e-09 5.2611175e-09 -439.10494 0 Loop time of 0.505193 on 1 procs for 671 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 = -439.092654235 -439.104942803 -439.104942803 Force two-norm initial, final = 2.39642 1.7534e-11 Force max component initial, final = 1.7393 8.47678e-12 Final line search alpha, max atom move = 1 8.47678e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41524 | 0.41524 | 0.41524 | 0.0 | 82.19 Neigh | 0.033935 | 0.033935 | 0.033935 | 0.0 | 6.72 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.99 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.13 Other | | 0.04012 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 136 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 : 147499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147499 -439.00551 -439.00551 505.90843 440.45317 90.023063 987.24906 -439.00551 0 147500 -439.00572 -439.00572 -300.19704 -311.2024 -591.14371 1.7550012 -439.00572 0 147600 -439.0127 -439.0127 -10.638019 -6.0622394 0.33714044 -26.188959 -439.0127 0 147700 -439.01279 -439.01279 2.4690891 1.8961103 7.9591078 -2.4479508 -439.01279 0 147800 -439.0128 -439.0128 -1.5949882 -2.3402128 -1.0863788 -1.358373 -439.0128 0 147900 -439.01281 -439.01281 -1.0683163 -8.0537581 3.2619934 1.5868159 -439.01281 0 148000 -439.01281 -439.01281 0.43486835 0.72726007 0.12176627 0.45557871 -439.01281 0 148100 -439.01281 -439.01281 0.09034942 -0.060660206 0.087687222 0.24402125 -439.01281 0 148200 -439.01281 -439.01281 0.17307319 0.23083334 -0.012219541 0.30060578 -439.01281 0 148300 -439.01281 -439.01281 0.0011041744 0.00040380641 0.004345263 -0.001436546 -439.01281 0 148400 -439.01281 -439.01281 -7.013314e-06 0.00013860332 3.5655065e-06 -0.00016320877 -439.01281 0 148479 -439.01281 -439.01281 1.4816695e-05 2.0697803e-05 1.367077e-05 1.0081511e-05 -439.01281 0 Loop time of 1.00588 on 1 procs for 980 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 = -439.005512225 -439.012809589 -439.012809589 Force two-norm initial, final = 1.3795 3.82131e-08 Force max component initial, final = 1.21577 2.54936e-08 Final line search alpha, max atom move = 1 2.54936e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74878 | 0.74878 | 0.74878 | 0.0 | 74.44 Neigh | 0.11051 | 0.11051 | 0.11051 | 0.0 | 10.99 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.12 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.03 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.09 Other | | 0.1241 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 148479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148479 -438.9 -438.9 -30.252545 -720.09547 40.355483 588.98235 -438.9 0 148500 -438.90218 -438.90218 -11.799549 -19.258831 -23.446289 7.3064735 -438.90218 0 148600 -438.90252 -438.90252 -19.880286 -30.574748 -21.362904 -7.7032047 -438.90252 0 148700 -438.90255 -438.90255 11.224506 6.8929782 4.0022103 22.778328 -438.90255 0 148800 -438.90256 -438.90256 0.50966191 0.56295337 0.5637801 0.40225226 -438.90256 0 148900 -438.90256 -438.90256 0.54479197 0.74879829 0.46346889 0.42210873 -438.90256 0 149000 -438.90256 -438.90256 0.07633557 -0.2288821 0.45151346 0.0063753488 -438.90256 0 149100 -438.90256 -438.90256 0.00039284267 0.00068784192 0.00029131707 0.00019936901 -438.90256 0 149200 -438.90256 -438.90256 -5.0265815e-06 -7.7002261e-05 5.1170048e-05 1.0752469e-05 -438.90256 0 149300 -438.90256 -438.90256 -2.9050844e-09 -5.3969323e-09 1.9346698e-08 -2.2665019e-08 -438.90256 0 149400 -438.90256 -438.90256 1.4043719e-08 1.4410467e-08 1.275219e-08 1.49685e-08 -438.90256 0 149465 -438.90256 -438.90256 2.051198e-09 7.0043443e-09 -7.4311047e-10 -1.0763986e-10 -438.90256 0 Loop time of 0.99442 on 1 procs for 986 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 = -438.899995856 -438.902562526 -438.902562526 Force two-norm initial, final = 1.16101 9.02122e-12 Force max component initial, final = 0.887049 8.63503e-12 Final line search alpha, max atom move = 1 8.63503e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69116 | 0.69116 | 0.69116 | 0.0 | 69.50 Neigh | 0.1531 | 0.1531 | 0.1531 | 0.0 | 15.40 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 2.17 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.04 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.09 Other | | 0.1272 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 149465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149465 -438.77982 -438.77982 -242.9333 -1196.3995 -12.349612 479.94923 -438.77982 0 149500 -438.78175 -438.78175 -15.021005 -9.1426123 -13.224595 -22.695807 -438.78175 0 149600 -438.78182 -438.78182 -0.82304681 -1.6322017 -1.6907394 0.85380065 -438.78182 0 149700 -438.78182 -438.78182 0.62749423 1.1279698 -0.69175834 1.4462713 -438.78182 0 149800 -438.78183 -438.78183 -0.065750758 -0.069289518 0.056005387 -0.18396814 -438.78183 0 149900 -438.78183 -438.78183 0.0005994367 0.0013271027 0.01991619 -0.019444982 -438.78183 0 150000 -438.78183 -438.78183 0.0013656395 0.014736857 0.00078577864 -0.011425717 -438.78183 0 150100 -438.78183 -438.78183 -0.00099660048 -0.0027823288 -0.00051369748 0.00030622481 -438.78183 0 150200 -438.78183 -438.78183 -6.3230195e-05 0.00035082818 0.0010812914 -0.0016218102 -438.78183 0 150300 -438.78183 -438.78183 -1.93155e-08 -5.8196137e-07 9.3749589e-08 4.3026528e-07 -438.78183 0 150400 -438.78183 -438.78183 -1.1693983e-08 -3.1741714e-09 -3.2378208e-08 4.7043094e-10 -438.78183 0 150467 -438.78183 -438.78183 -2.6467185e-10 1.9259333e-09 -1.0411522e-10 -2.6158336e-09 -438.78183 0 Loop time of 1.0136 on 1 procs for 1002 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.779816961 -438.781825085 -438.781825085 Force two-norm initial, final = 1.59275 4.78083e-12 Force max component initial, final = 1.47374 3.21987e-12 Final line search alpha, max atom move = 1 3.21987e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7517 | 0.7517 | 0.7517 | 0.0 | 74.16 Neigh | 0.039749 | 0.039749 | 0.039749 | 0.0 | 3.92 Comm | 0.042271 | 0.042271 | 0.042271 | 0.0 | 4.17 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.10 Other | | 0.1786 | | | 17.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 98 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 : 150467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150467 -438.66432 -438.66432 -128.2774 -1008.6462 -8.9443496 632.75833 -438.66432 0 150500 -438.6667 -438.6667 -26.615519 -36.166218 -32.673826 -11.006513 -438.6667 0 150600 -438.66691 -438.66691 -0.90083773 -2.3644017 -0.085600927 -0.25251055 -438.66691 0 150700 -438.66693 -438.66693 0.22137664 0.20104872 0.29820183 0.16487936 -438.66693 0 150800 -438.66693 -438.66693 -0.18601383 -0.18233992 -0.18821084 -0.18749072 -438.66693 0 150900 -438.66693 -438.66693 -0.0095234294 0.0048985316 -0.021524596 -0.011944223 -438.66693 0 151000 -438.66693 -438.66693 4.3732556e-06 1.8531674e-05 9.623943e-06 -1.503585e-05 -438.66693 0 151100 -438.66693 -438.66693 -1.3823369e-08 2.8789868e-08 -5.9905512e-08 -1.0354463e-08 -438.66693 0 151200 -438.66693 -438.66693 8.3288333e-09 9.4959346e-09 7.2011564e-09 8.2894089e-09 -438.66693 0 151300 -438.66693 -438.66693 1.5471138e-09 1.6768309e-09 -1.1630372e-09 4.1275477e-09 -438.66693 0 151310 -438.66693 -438.66693 -1.563124e-09 -1.5471527e-09 6.0386533e-10 -3.7460845e-09 -438.66693 0 Loop time of 1.09582 on 1 procs for 843 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.664322334 -438.666927562 -438.666927562 Force two-norm initial, final = 1.47655 5.29795e-12 Force max component initial, final = 1.24227 4.61081e-12 Final line search alpha, max atom move = 1 4.61081e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88394 | 0.88394 | 0.88394 | 0.0 | 80.66 Neigh | 0.054225 | 0.054225 | 0.054225 | 0.0 | 4.95 Comm | 0.06001 | 0.06001 | 0.06001 | 0.0 | 5.48 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.08 Other | | 0.09646 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 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 : 151310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151310 -438.56443 -438.56443 60.081781 -652.26409 29.936714 802.57272 -438.56443 0 151400 -438.56765 -438.56765 9.8455305 18.85681 22.746626 -12.066845 -438.56765 0 151500 -438.56773 -438.56773 -5.3396162 -5.5820061 -6.109481 -4.3273615 -438.56773 0 151600 -438.56773 -438.56773 -0.074949177 -0.1971399 -0.177469 0.14976137 -438.56773 0 151700 -438.56773 -438.56773 0.022835461 0.073772268 -0.053750391 0.048484507 -438.56773 0 151800 -438.56773 -438.56773 0.0070923229 0.021717947 0.0073722882 -0.007813267 -438.56773 0 151900 -438.56773 -438.56773 9.3199311e-05 0.00022368421 0.00013054205 -7.4628327e-05 -438.56773 0 152000 -438.56773 -438.56773 6.2745875e-05 0.00031694965 7.5336298e-05 -0.00020404832 -438.56773 0 152100 -438.56773 -438.56773 -2.5727676e-09 -1.1041744e-08 7.0653735e-09 -3.7419327e-09 -438.56773 0 152200 -438.56773 -438.56773 -2.5458312e-09 -2.5309973e-09 -2.4905995e-09 -2.6158967e-09 -438.56773 0 152300 -438.56773 -438.56773 1.7327094e-09 1.9179595e-09 3.0641195e-09 2.1604912e-10 -438.56773 0 152348 -438.56773 -438.56773 -9.3231238e-11 -2.7146073e-09 -1.4285407e-09 3.8634544e-09 -438.56773 0 Loop time of 0.633748 on 1 procs for 1038 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 = -438.564434093 -438.567734752 -438.567734752 Force two-norm initial, final = 1.2932 6.17601e-12 Force max component initial, final = 0.988401 4.75584e-12 Final line search alpha, max atom move = 1 4.75584e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45257 | 0.45257 | 0.45257 | 0.0 | 71.41 Neigh | 0.066813 | 0.066813 | 0.066813 | 0.0 | 10.54 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 5.97 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.05 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.16 Other | | 0.0752 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 176 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 : 152348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152348 -438.4846 -438.4846 170.82289 -398.77974 56.506586 854.74184 -438.4846 0 152400 -438.48786 -438.48786 0.6375687 5.1028554 8.402775 -11.592924 -438.48786 0 152500 -438.48799 -438.48799 -15.947742 3.605077 -22.662379 -28.785926 -438.48799 0 152600 -438.48803 -438.48803 -0.44264691 0.11869024 -1.2119583 -0.23467266 -438.48803 0 152700 -438.48803 -438.48803 -0.24889572 -0.31402687 -0.34612872 -0.086531554 -438.48803 0 152800 -438.48803 -438.48803 -0.025432151 -0.029030541 -0.041093878 -0.0061720359 -438.48803 0 152804 -438.48803 -438.48803 -0.018564498 -0.0034841886 -0.0040498296 -0.048159476 -438.48803 0 Loop time of 0.526542 on 1 procs for 456 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 = -438.484602677 -438.488034573 -438.488034573 Force two-norm initial, final = 1.18786 0.000118347 Force max component initial, final = 1.05271 5.92955e-05 Final line search alpha, max atom move = 1 5.92955e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3308 | 0.3308 | 0.3308 | 0.0 | 62.82 Neigh | 0.10589 | 0.10589 | 0.10589 | 0.0 | 20.11 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 5.17 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.08 Other | | 0.06201 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 178 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 : 152804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152804 -438.42464 -438.42464 211.10716 -246.62885 68.673793 811.27654 -438.42464 0 152900 -438.42756 -438.42756 1.9450315 0.22764491 -1.3202011 6.9276507 -438.42756 0 153000 -438.4276 -438.4276 5.0510382 6.3980071 -2.7544726 11.50958 -438.4276 0 153100 -438.4276 -438.4276 -0.0031759204 0.14406766 -0.13182706 -0.021768361 -438.4276 0 153200 -438.4276 -438.4276 0.12274698 0.285755 0.11028027 -0.027794329 -438.4276 0 153300 -438.4276 -438.4276 0.023664456 0.028154962 0.0049264981 0.037911906 -438.4276 0 153400 -438.4276 -438.4276 0.10173212 0.097797814 0.24236503 -0.034966499 -438.4276 0 153500 -438.4276 -438.4276 0.040105059 -0.0042711219 0.044065132 0.080521167 -438.4276 0 153600 -438.4276 -438.4276 -0.075894751 -0.066217224 -0.098909856 -0.062557175 -438.4276 0 153700 -438.4276 -438.4276 -0.018616666 0.0016137225 -0.036454217 -0.021009504 -438.4276 0 153800 -438.4276 -438.4276 -0.04126855 -0.040685044 -0.051827575 -0.031293032 -438.4276 0 153900 -438.4276 -438.4276 -0.00087149043 -0.014120388 -0.0040714879 0.015577405 -438.4276 0 154000 -438.4276 -438.4276 6.0847804e-06 9.6090041e-06 1.5347219e-05 -6.7018823e-06 -438.4276 0 154100 -438.4276 -438.4276 -2.4860928e-08 3.366414e-07 -5.128978e-07 1.0167362e-07 -438.4276 0 154200 -438.4276 -438.4276 -2.5671371e-08 -5.0333425e-08 -2.3870257e-09 -2.4293663e-08 -438.4276 0 154300 -438.4276 -438.4276 -2.7942454e-09 -3.2548194e-09 -1.8205819e-09 -3.3073349e-09 -438.4276 0 154400 -438.4276 -438.4276 3.2560191e-09 4.9491119e-09 -2.3461477e-09 7.1650932e-09 -438.4276 0 154500 -438.4276 -438.4276 -6.8252069e-10 -1.0890852e-09 -3.1982572e-09 2.2397803e-09 -438.4276 0 154517 -438.4276 -438.4276 -5.5065826e-09 -3.974772e-09 -1.0018146e-08 -2.5268298e-09 -438.4276 0 Loop time of 1.36453 on 1 procs for 1713 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.424636628 -438.427602688 -438.427602688 Force two-norm initial, final = 1.0725 1.3708e-11 Force max component initial, final = 0.999306 1.23407e-11 Final line search alpha, max atom move = 1 1.23407e-11 Iterations, force evaluations = 1713 3426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 79.50 Neigh | 0.082228 | 0.082228 | 0.082228 | 0.0 | 6.03 Comm | 0.062824 | 0.062824 | 0.062824 | 0.0 | 4.60 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.04 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.12 Other | | 0.1326 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 154517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154517 -438.38185 -438.38185 223.53212 -123.62645 71.012741 723.21007 -438.38185 0 154600 -438.38409 -438.38409 -10.339558 -4.4106851 -11.90229 -14.7057 -438.38409 0 154700 -438.38415 -438.38415 2.1740774 0.48621928 4.8222139 1.213799 -438.38415 0 154800 -438.38416 -438.38416 -0.20424787 0.0034122811 -0.12165112 -0.49450477 -438.38416 0 154900 -438.38416 -438.38416 -0.081949665 0.0046099689 0.14022959 -0.39068856 -438.38416 0 155000 -438.38416 -438.38416 -0.22847421 -0.24956334 -0.346735 -0.089124289 -438.38416 0 155100 -438.38416 -438.38416 -0.058085216 -0.14573111 -0.025511951 -0.003012584 -438.38416 0 155200 -438.38416 -438.38416 -0.13503256 -0.27474112 -0.14470491 0.014348352 -438.38416 0 155300 -438.38416 -438.38416 -0.049303778 -0.072090689 0.024847456 -0.1006681 -438.38416 0 155400 -438.38416 -438.38416 -0.024906649 -0.035201893 -0.027676125 -0.011841928 -438.38416 0 155500 -438.38416 -438.38416 -0.0159226 0.0042593901 -0.020210456 -0.031816733 -438.38416 0 155600 -438.38416 -438.38416 -0.00081379735 -0.00070146696 -0.001923133 0.00018320795 -438.38416 0 155700 -438.38416 -438.38416 -0.00010188628 -6.2716736e-05 -0.00012891244 -0.00011402965 -438.38416 0 155800 -438.38416 -438.38416 1.9168671e-06 3.2870066e-06 -3.0899765e-08 2.4944944e-06 -438.38416 0 155900 -438.38416 -438.38416 -6.000381e-09 -6.7712064e-09 -5.8806338e-09 -5.3493029e-09 -438.38416 0 155943 -438.38416 -438.38416 -3.1718462e-09 -8.5356141e-09 -2.4166872e-09 1.4367626e-09 -438.38416 0 Loop time of 0.853075 on 1 procs for 1426 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 = -438.381854196 -438.38415719 -438.38415719 Force two-norm initial, final = 0.931177 1.12365e-11 Force max component initial, final = 0.890957 1.0519e-11 Final line search alpha, max atom move = 1 1.0519e-11 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6861 | 0.6861 | 0.6861 | 0.0 | 80.43 Neigh | 0.036572 | 0.036572 | 0.036572 | 0.0 | 4.29 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 3.10 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.05 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.14 Other | | 0.1023 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 155943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155943 -438.35302 -438.35302 203.08625 -43.570965 63.847649 588.98206 -438.35302 0 156000 -438.35446 -438.35446 16.039755 60.27852 -21.879204 9.719947 -438.35446 0 156100 -438.35453 -438.35453 -1.1853135 -2.2202322 -0.70286829 -0.63284 -438.35453 0 156200 -438.35453 -438.35453 -0.90378008 0.15177788 -2.32926 -0.53385817 -438.35453 0 156300 -438.35453 -438.35453 -0.01384218 -0.19409336 0.19390756 -0.041340734 -438.35453 0 156400 -438.35453 -438.35453 0.012770397 0.013899093 0.0013853902 0.023026708 -438.35453 0 156451 -438.35453 -438.35453 -0.0030581669 -0.010571892 0.00046112064 0.00093627085 -438.35453 0 Loop time of 0.253787 on 1 procs for 508 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 = -438.353016389 -438.354534206 -438.354534206 Force two-norm initial, final = 0.75134 1.85597e-05 Force max component initial, final = 0.725699 1.30289e-05 Final line search alpha, max atom move = 1 1.30289e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18463 | 0.18463 | 0.18463 | 0.0 | 72.75 Neigh | 0.03013 | 0.03013 | 0.03013 | 0.0 | 11.87 Comm | 0.010662 | 0.010662 | 0.010662 | 0.0 | 4.20 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.06 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.17 Other | | 0.02779 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 124 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 : 156451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156451 -438.33509 -438.33509 159.64466 0.26458925 51.367671 427.30172 -438.33509 0 156500 -438.33586 -438.33586 -18.43093 0.023178065 -10.568531 -44.747436 -438.33586 0 156600 -438.3359 -438.3359 5.4936575 5.82505 5.5878536 5.0680688 -438.3359 0 156700 -438.33591 -438.33591 -4.3467396 -4.0667216 -8.4878814 -0.48561578 -438.33591 0 156800 -438.33591 -438.33591 0.35828628 0.42403767 0.38992241 0.26089877 -438.33591 0 156900 -438.33591 -438.33591 -0.025209204 -0.022385448 -0.01396571 -0.039276455 -438.33591 0 157000 -438.33591 -438.33591 0.025507938 0.027619755 0.036649667 0.012254392 -438.33591 0 157100 -438.33591 -438.33591 -0.028226013 -0.028751332 -0.027549235 -0.028377471 -438.33591 0 157200 -438.33591 -438.33591 -0.00040858212 -0.00078088456 0.00014339921 -0.00058826102 -438.33591 0 157300 -438.33591 -438.33591 -2.2449904e-06 -2.666024e-06 -2.1404385e-06 -1.9285087e-06 -438.33591 0 157400 -438.33591 -438.33591 3.3392163e-09 1.7666751e-08 -7.342515e-11 -7.5756766e-09 -438.33591 0 157500 -438.33591 -438.33591 2.8096402e-09 2.45523e-09 2.8061434e-09 3.1675472e-09 -438.33591 0 157544 -438.33591 -438.33591 -1.6736166e-09 -2.0887434e-09 -2.2514576e-09 -6.8064871e-10 -438.33591 0 Loop time of 0.513803 on 1 procs for 1093 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 = -438.335092792 -438.335910445 -438.335910445 Force two-norm initial, final = 0.544979 4.21049e-12 Force max component initial, final = 0.526555 2.77467e-12 Final line search alpha, max atom move = 1 2.77467e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40483 | 0.40483 | 0.40483 | 0.0 | 78.79 Neigh | 0.025865 | 0.025865 | 0.025865 | 0.0 | 5.03 Comm | 0.020323 | 0.020323 | 0.020323 | 0.0 | 3.96 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.06 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.20 Other | | 0.06145 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 157544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157544 -438.3261 -438.3261 95.167402 12.89056 31.702254 240.90939 -438.3261 0 157600 -438.32639 -438.32639 -1.4239722 -1.2209425 -0.26898079 -2.7819932 -438.32639 0 157700 -438.3264 -438.3264 0.55040795 0.35159565 0.19181387 1.1078143 -438.3264 0 157800 -438.3264 -438.3264 0.89841083 0.90967592 0.85147426 0.9340823 -438.3264 0 157900 -438.3264 -438.3264 -0.27014152 -0.28901569 -0.39378588 -0.12762298 -438.3264 0 158000 -438.3264 -438.3264 0.051342313 0.059963347 0.058123876 0.035939716 -438.3264 0 158100 -438.3264 -438.3264 0.011884201 0.013663113 0.011004827 0.010984662 -438.3264 0 158200 -438.3264 -438.3264 -3.6369053e-06 5.0252477e-06 -1.0637113e-05 -5.298851e-06 -438.3264 0 158208 -438.3264 -438.3264 2.5469525e-05 2.7313683e-05 2.2544381e-05 2.6550512e-05 -438.3264 0 Loop time of 0.655425 on 1 procs for 664 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 = -438.326099773 -438.326398944 -438.326398944 Force two-norm initial, final = 0.309383 6.14089e-08 Force max component initial, final = 0.296897 3.3664e-08 Final line search alpha, max atom move = 1 3.3664e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58829 | 0.58829 | 0.58829 | 0.0 | 89.76 Neigh | 0.017544 | 0.017544 | 0.017544 | 0.0 | 2.68 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 1.81 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.08 Other | | 0.03701 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 158208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158208 -438.32498 -438.32498 14.952257 3.3263514 5.0481524 36.482266 -438.32498 0 158300 -438.32504 -438.32504 -0.22640962 1.5622071 -0.9220833 -1.3193526 -438.32504 0 158400 -438.32505 -438.32505 0.60821129 0.60350786 0.6311001 0.59002591 -438.32505 0 158500 -438.32505 -438.32505 0.097889746 0.56814711 -0.11520711 -0.15927075 -438.32505 0 158600 -438.32505 -438.32505 -0.10488775 -0.28820228 0.1995458 -0.22600676 -438.32505 0 158700 -438.32505 -438.32505 -0.0048244653 -0.0055708129 0.0057722815 -0.014674865 -438.32505 0 158800 -438.32505 -438.32505 -0.051785023 -0.061335136 -0.03547557 -0.058544362 -438.32505 0 158900 -438.32505 -438.32505 -0.0029815423 0.010642072 -0.00698513 -0.012601569 -438.32505 0 159000 -438.32505 -438.32505 -4.5072837e-06 -1.0468416e-05 -1.3844665e-05 1.079123e-05 -438.32505 0 159039 -438.32505 -438.32505 -1.3542083e-05 -4.218316e-06 -2.0741326e-05 -1.5666608e-05 -438.32505 0 Loop time of 0.834715 on 1 procs for 831 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 = -438.324981587 -438.325047726 -438.325047726 Force two-norm initial, final = 0.0578664 3.67895e-08 Force max component initial, final = 0.0449633 2.55633e-08 Final line search alpha, max atom move = 1 2.55633e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69738 | 0.69738 | 0.69738 | 0.0 | 83.55 Neigh | 0.013655 | 0.013655 | 0.013655 | 0.0 | 1.64 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 1.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.12 Other | | 0.1065 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 50 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 : 159039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159039 -438.33156 -438.33156 -67.988462 -11.419093 -23.070994 -169.4753 -438.33156 0 159100 -438.33173 -438.33173 -1.3922957 -1.9670913 -1.0164371 -1.1933589 -438.33173 0 159200 -438.33174 -438.33174 0.84351086 0.38414238 1.0899814 1.0564088 -438.33174 0 159300 -438.33174 -438.33174 0.57924482 0.79105456 0.43269173 0.51398817 -438.33174 0 159400 -438.33174 -438.33174 -0.030578354 -0.18618307 0.017883295 0.076564714 -438.33174 0 159500 -438.33174 -438.33174 0.0062579778 -0.0015666257 -0.0045257572 0.024866316 -438.33174 0 159600 -438.33174 -438.33174 -0.013607699 -0.017039791 -0.013328144 -0.010455162 -438.33174 0 159700 -438.33174 -438.33174 0.0016713719 0.00071597058 0.001356532 0.0029416133 -438.33174 0 159800 -438.33174 -438.33174 -6.3992712e-05 0.00077297427 -0.0010856909 0.00012073854 -438.33174 0 159897 -438.33174 -438.33174 4.447378e-07 -2.7324696e-06 -2.9183666e-07 4.3585197e-06 -438.33174 0 Loop time of 1.01873 on 1 procs for 858 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 = -438.331555875 -438.331737597 -438.331737597 Force two-norm initial, final = 0.219113 2.4135e-08 Force max component initial, final = 0.208875 5.8168e-09 Final line search alpha, max atom move = 1 5.8168e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77115 | 0.77115 | 0.77115 | 0.0 | 75.70 Neigh | 0.013587 | 0.013587 | 0.013587 | 0.0 | 1.33 Comm | 0.081059 | 0.081059 | 0.081059 | 0.0 | 7.96 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.03 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.09 Other | | 0.1517 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 159897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159897 -438.34653 -438.34653 -133.53858 -5.2956971 -43.716476 -351.60356 -438.34653 0 159900 -438.34659 -438.34659 6.9175416 -20.964999 -23.867867 65.585491 -438.34659 0 160000 -438.34711 -438.34711 -1.7678151 -1.2507267 -3.0248223 -1.0278964 -438.34711 0 160100 -438.34712 -438.34712 -2.5258257 -2.0042703 -4.5117018 -1.0615051 -438.34712 0 160200 -438.34712 -438.34712 -0.59472479 -0.43187146 -0.87211437 -0.48018853 -438.34712 0 160300 -438.34712 -438.34712 0.060628357 -0.010687997 0.097408109 0.095164959 -438.34712 0 160400 -438.34712 -438.34712 0.00010059133 0.00053076821 -0.00055117296 0.00032217873 -438.34712 0 160500 -438.34712 -438.34712 2.0357786e-06 -5.0160233e-07 -4.219952e-06 1.082889e-05 -438.34712 0 160600 -438.34712 -438.34712 6.0623469e-07 -6.2967564e-07 -2.1957966e-06 4.6441763e-06 -438.34712 0 160700 -438.34712 -438.34712 3.1644744e-09 5.4910754e-09 -6.1726283e-09 1.0174976e-08 -438.34712 0 160800 -438.34712 -438.34712 2.5687556e-10 6.2720036e-11 5.8680293e-10 1.211037e-10 -438.34712 0 160855 -438.34712 -438.34712 -1.1166952e-09 -1.4157051e-09 -6.922144e-10 -1.2421662e-09 -438.34712 0 Loop time of 0.766867 on 1 procs for 958 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.346529542 -438.347120848 -438.347120848 Force two-norm initial, final = 0.448786 2.77269e-12 Force max component initial, final = 0.433327 1.74454e-12 Final line search alpha, max atom move = 1 1.74454e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57694 | 0.57694 | 0.57694 | 0.0 | 75.23 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 2.54 Comm | 0.033549 | 0.033549 | 0.033549 | 0.0 | 4.37 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.04 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.14 Other | | 0.1356 | | | 17.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 160855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160855 -438.37155 -438.37155 -176.6031 30.566751 -56.145275 -504.23077 -438.37155 0 160900 -438.37264 -438.37264 -8.1101081 -5.2011777 -4.1090732 -15.020073 -438.37264 0 161000 -438.37274 -438.37274 5.1625185 6.6016739 12.888446 -4.0025641 -438.37274 0 161100 -438.37275 -438.37275 -6.6013489 -6.9906315 -14.147661 1.3342455 -438.37275 0 161200 -438.37275 -438.37275 2.9610632 6.6453134 1.1971863 1.0406898 -438.37275 0 161300 -438.37275 -438.37275 0.58442348 0.60125915 0.95989226 0.19211903 -438.37275 0 161400 -438.37275 -438.37275 0.011685592 0.0094022463 0.021340426 0.0043141047 -438.37275 0 161500 -438.37275 -438.37275 0.050411477 0.059476328 0.072012842 0.019745262 -438.37275 0 161600 -438.37275 -438.37275 -0.096383114 -0.099212591 -0.09264648 -0.097290272 -438.37275 0 161700 -438.37275 -438.37275 -0.00017770458 6.317407e-05 -0.0007553342 0.00015904639 -438.37275 0 161800 -438.37275 -438.37275 3.7125831e-05 1.3813724e-05 3.1052973e-05 6.6510795e-05 -438.37275 0 161900 -438.37275 -438.37275 -1.4223223e-08 -1.3460194e-07 1.2364112e-07 -3.1708849e-08 -438.37275 0 162000 -438.37275 -438.37275 1.3864738e-08 1.2467268e-08 1.182584e-08 1.7301107e-08 -438.37275 0 162100 -438.37275 -438.37275 1.5399234e-09 -2.345181e-10 1.9005014e-09 2.9537868e-09 -438.37275 0 162200 -438.37275 -438.37275 2.6678406e-09 6.0977505e-09 5.3852483e-10 1.3672464e-09 -438.37275 0 162203 -438.37275 -438.37275 1.3024162e-09 8.5431138e-10 1.2666981e-09 1.7862392e-09 -438.37275 0 Loop time of 1.33883 on 1 procs for 1348 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.37155262 -438.372752074 -438.372752074 Force two-norm initial, final = 0.642754 3.13906e-12 Force max component initial, final = 0.621376 2.20138e-12 Final line search alpha, max atom move = 1 2.20138e-12 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 75.47 Neigh | 0.084938 | 0.084938 | 0.084938 | 0.0 | 6.34 Comm | 0.077509 | 0.077509 | 0.077509 | 0.0 | 5.79 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.04 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.11 Other | | 0.164 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 150 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 : 162203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162203 -438.40928 -438.40928 -195.51993 102.56952 -62.751608 -626.3777 -438.40928 0 162300 -438.41113 -438.41113 -6.2027514 -2.1952729 -10.492071 -5.9209097 -438.41113 0 162400 -438.41117 -438.41117 2.045094 1.2208153 3.2135865 1.7008801 -438.41117 0 162500 -438.41117 -438.41117 0.066756947 0.68668489 0.27176028 -0.75817433 -438.41117 0 162600 -438.41117 -438.41117 -0.055005215 -0.023813513 -0.10046663 -0.040735501 -438.41117 0 162700 -438.41117 -438.41117 -0.0076710963 -0.0036493961 0.0066759067 -0.026039799 -438.41117 0 162800 -438.41117 -438.41117 -0.068403642 -0.046973106 -0.035975446 -0.12226237 -438.41117 0 162900 -438.41117 -438.41117 -0.010368988 -0.035102688 0.0049421939 -0.00094646912 -438.41117 0 163000 -438.41117 -438.41117 0.0022015957 0.001807131 0.0010357072 0.003761949 -438.41117 0 163100 -438.41117 -438.41117 6.1482476e-05 6.3319686e-05 7.9039562e-05 4.2088179e-05 -438.41117 0 163200 -438.41117 -438.41117 -5.4729167e-07 -1.288156e-06 -3.8125426e-07 2.7535267e-08 -438.41117 0 163300 -438.41117 -438.41117 -1.2447387e-08 -2.2032413e-08 -2.5612156e-09 -1.2748531e-08 -438.41117 0 163400 -438.41117 -438.41117 7.0237821e-10 -4.672262e-10 8.4200549e-10 1.7323553e-09 -438.41117 0 163500 -438.41117 -438.41117 -1.1464016e-09 -1.6330036e-09 -2.0041902e-09 1.9798919e-10 -438.41117 0 163539 -438.41117 -438.41117 3.9864211e-09 3.2144302e-09 3.798554e-09 4.946279e-09 -438.41117 0 Loop time of 1.14896 on 1 procs for 1336 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 = -438.409278333 -438.411168034 -438.411168034 Force two-norm initial, final = 0.805417 8.75871e-12 Force max component initial, final = 0.77181 6.09542e-12 Final line search alpha, max atom move = 1 6.09542e-12 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86618 | 0.86618 | 0.86618 | 0.0 | 75.39 Neigh | 0.038963 | 0.038963 | 0.038963 | 0.0 | 3.39 Comm | 0.07905 | 0.07905 | 0.07905 | 0.0 | 6.88 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.04 Modify | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.14 Other | | 0.1626 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 141 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 : 163539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163539 -438.46304 -438.46304 -186.61693 214.47346 -62.698285 -711.62598 -438.46304 0 163600 -438.46548 -438.46548 -26.834528 -82.917609 -10.990617 13.404643 -438.46548 0 163700 -438.46557 -438.46557 -10.319242 -7.4049951 -12.486551 -11.06618 -438.46557 0 163800 -438.46557 -438.46557 0.14147236 0.32651098 -0.098031677 0.19593779 -438.46557 0 163900 -438.46557 -438.46557 0.51462563 0.21920565 0.14160235 1.1830689 -438.46557 0 164000 -438.46557 -438.46557 0.48293956 0.64812802 -0.0050989211 0.80578959 -438.46557 0 164100 -438.46557 -438.46557 0.10360578 0.075823384 0.15149817 0.083495772 -438.46557 0 164200 -438.46557 -438.46557 0.063261004 -0.026692643 0.056924578 0.15955108 -438.46557 0 164300 -438.46557 -438.46557 0.015979475 0.0097713274 0.017259621 0.020907477 -438.46557 0 164400 -438.46557 -438.46557 -4.2581448e-05 0.00078261421 -0.00078167251 -0.00012868605 -438.46557 0 164500 -438.46557 -438.46557 2.5680027e-06 1.5993808e-06 3.0956563e-06 3.0089711e-06 -438.46557 0 164578 -438.46557 -438.46557 7.3998444e-08 1.0302651e-07 6.6897838e-07 -5.5000956e-07 -438.46557 0 Loop time of 1.27228 on 1 procs for 1039 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 = -438.463035489 -438.465567283 -438.465567283 Force two-norm initial, final = 0.939903 1.07773e-09 Force max component initial, final = 0.876729 8.2413e-10 Final line search alpha, max atom move = 1 8.2413e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87348 | 0.87348 | 0.87348 | 0.0 | 68.65 Neigh | 0.10387 | 0.10387 | 0.10387 | 0.0 | 8.16 Comm | 0.039171 | 0.039171 | 0.039171 | 0.0 | 3.08 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.09 Other | | 0.2544 | | | 20.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 138 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 : 164578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164578 -438.53561 -438.53561 -151.7803 356.30662 -54.444512 -757.20299 -438.53561 0 164600 -438.53819 -438.53819 -64.922379 -79.215283 -28.616083 -86.935773 -438.53819 0 164700 -438.53859 -438.53859 8.6606099 5.4576939 5.1106205 15.413515 -438.53859 0 164800 -438.53861 -438.53861 -1.4803901 -0.72047806 -3.0154796 -0.70521274 -438.53861 0 164900 -438.53861 -438.53861 -0.080794254 -0.10241266 0.14241216 -0.28238227 -438.53861 0 165000 -438.53861 -438.53861 0.016442508 0.013286265 0.0088982853 0.027142974 -438.53861 0 165100 -438.53861 -438.53861 -0.0057635355 -0.0058996557 -0.0052587686 -0.0061321821 -438.53861 0 165200 -438.53861 -438.53861 -2.8979479e-07 -0.00011079633 3.9954988e-05 6.997196e-05 -438.53861 0 165300 -438.53861 -438.53861 -1.76421e-07 -2.5769701e-07 -2.6131454e-07 -1.0251444e-08 -438.53861 0 165400 -438.53861 -438.53861 -5.5421362e-09 -7.8824132e-09 -2.4735885e-09 -6.2704071e-09 -438.53861 0 165474 -438.53861 -438.53861 2.0435935e-09 2.4002197e-09 1.7939132e-09 1.9366475e-09 -438.53861 0 Loop time of 0.519413 on 1 procs for 896 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 = -438.535605195 -438.538613228 -438.538613228 Force two-norm initial, final = 1.05356 5.41776e-12 Force max component initial, final = 0.932744 2.95508e-12 Final line search alpha, max atom move = 1 2.95508e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38888 | 0.38888 | 0.38888 | 0.0 | 74.87 Neigh | 0.044429 | 0.044429 | 0.044429 | 0.0 | 8.55 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 4.25 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.06 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.19 Other | | 0.06274 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 165474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165474 -438.62842 -438.62842 -74.713991 555.32987 -34.827433 -744.64441 -438.62842 0 165500 -438.63119 -438.63119 73.579206 -62.566205 94.158158 189.14566 -438.63119 0 165600 -438.63146 -438.63146 -9.2150194 -16.816419 0.13169755 -10.960336 -438.63146 0 165700 -438.63153 -438.63153 -4.5700693 -6.9719752 -10.444306 3.7060736 -438.63153 0 165800 -438.63153 -438.63153 -0.077014314 -0.20742032 -0.22119354 0.19757092 -438.63153 0 165900 -438.63153 -438.63153 0.080919369 0.079179121 0.08247693 0.081102056 -438.63153 0 166000 -438.63153 -438.63153 0.0052411722 0.004312659 0.0058773097 0.005533548 -438.63153 0 166100 -438.63153 -438.63153 -4.9939124e-05 -2.1559151e-05 3.1535838e-05 -0.00015979406 -438.63153 0 166140 -438.63153 -438.63153 -0.0002080499 -0.00035539802 -0.0010431422 0.00077439051 -438.63153 0 Loop time of 0.570334 on 1 procs for 666 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 = -438.628417321 -438.631532267 -438.631532267 Force two-norm initial, final = 1.16217 1.67857e-06 Force max component initial, final = 0.91715 1.28493e-06 Final line search alpha, max atom move = 1 1.28493e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40749 | 0.40749 | 0.40749 | 0.0 | 71.45 Neigh | 0.054004 | 0.054004 | 0.054004 | 0.0 | 9.47 Comm | 0.033083 | 0.033083 | 0.033083 | 0.0 | 5.80 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.04 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.07481 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8511 ave 8511 max 8511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8511 Ave neighs/atom = 73.3707 Neighbor list builds = 206 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 : 166140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166140 -438.73932 -438.73932 81.335976 880.39852 -0.25289822 -636.13769 -438.73932 0 166200 -438.74182 -438.74182 3.2640762 -16.411044 -36.724277 62.92755 -438.74182 0 166300 -438.74199 -438.74199 -0.65968995 0.48598821 -1.6030683 -0.8619898 -438.74199 0 166400 -438.742 -438.742 -0.13210167 -0.047080738 -0.031598135 -0.31762614 -438.742 0 166500 -438.742 -438.742 0.60366021 0.44087459 0.66092424 0.7091818 -438.742 0 166600 -438.742 -438.742 -0.069404294 -0.11435293 -0.1592381 0.065378151 -438.742 0 166700 -438.742 -438.742 -0.074255351 -0.04158661 -0.077646769 -0.10353267 -438.742 0 166766 -438.742 -438.742 -0.021006887 -0.032588278 -0.0045715513 -0.025860832 -438.742 0 Loop time of 0.710124 on 1 procs for 626 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 = -438.739316404 -438.741998295 -438.741998295 Force two-norm initial, final = 1.34785 8.70016e-05 Force max component initial, final = 1.08426 4.0099e-05 Final line search alpha, max atom move = 1 4.0099e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52066 | 0.52066 | 0.52066 | 0.0 | 73.32 Neigh | 0.096925 | 0.096925 | 0.096925 | 0.0 | 13.65 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 2.08 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.04 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.07679 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 166766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166766 -438.86073 -438.86073 222.85944 1154.0574 17.143506 -502.62259 -438.86073 0 166800 -438.86273 -438.86273 -13.097399 -18.357018 -9.5120371 -11.423141 -438.86273 0 166900 -438.86287 -438.86287 -0.38656482 -5.8027607 1.6168348 3.0262314 -438.86287 0 167000 -438.8629 -438.8629 -0.58115481 -0.73252393 -1.5602936 0.5493531 -438.8629 0 167100 -438.86291 -438.86291 -1.1977362 -1.5444993 -0.1821547 -1.8665545 -438.86291 0 167200 -438.86291 -438.86291 0.031594763 0.056199361 0.039879986 -0.0012950587 -438.86291 0 167300 -438.86291 -438.86291 0.032994826 0.043665437 0.027594114 0.027724927 -438.86291 0 167400 -438.86291 -438.86291 0.063063735 0.084476673 0.015181668 0.089532864 -438.86291 0 167428 -438.86291 -438.86291 0.01422242 0.00013467736 0.035837309 0.006695274 -438.86291 0 Loop time of 0.826277 on 1 procs for 662 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.860726491 -438.862905631 -438.862905631 Force two-norm initial, final = 1.55501 7.70321e-05 Force max component initial, final = 1.4213 4.41598e-05 Final line search alpha, max atom move = 1 4.41598e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51885 | 0.51885 | 0.51885 | 0.0 | 62.79 Neigh | 0.13797 | 0.13797 | 0.13797 | 0.0 | 16.70 Comm | 0.061779 | 0.061779 | 0.061779 | 0.0 | 7.48 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.1066 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2548 ave 2548 max 2548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 165 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 : 167428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167428 -438.9774 -438.9774 147.72453 977.85986 -21.709511 -512.97676 -438.9774 0 167500 -438.97956 -438.97956 -11.472727 -20.409761 29.392578 -43.400999 -438.97956 0 167600 -438.97964 -438.97964 -15.474842 -18.619676 -14.002533 -13.802315 -438.97964 0 167700 -438.97965 -438.97965 -0.043038298 -0.031369598 -0.028773149 -0.068972147 -438.97965 0 167800 -438.97965 -438.97965 0.003216521 0.016610551 -0.013746666 0.0067856782 -438.97965 0 167900 -438.97965 -438.97965 2.0948254e-05 0.00050272763 -9.8069742e-05 -0.00034181312 -438.97965 0 168000 -438.97965 -438.97965 2.908301e-05 4.4210905e-05 0.00017865432 -0.00013561619 -438.97965 0 168100 -438.97965 -438.97965 2.3460726e-06 -6.8148125e-06 1.0912032e-05 2.9409986e-06 -438.97965 0 168200 -438.97965 -438.97965 1.0952087e-07 6.7556359e-08 1.2529706e-07 1.357092e-07 -438.97965 0 168300 -438.97965 -438.97965 -4.842667e-09 2.9063855e-08 -3.7106047e-08 -6.4858087e-09 -438.97965 0 168400 -438.97965 -438.97965 1.4703082e-08 -9.1758589e-08 4.6813922e-08 8.9053915e-08 -438.97965 0 168500 -438.97965 -438.97965 2.356699e-08 -1.7300706e-08 8.0326478e-10 8.7198411e-08 -438.97965 0 168600 -438.97965 -438.97965 -4.356452e-10 -3.7361637e-09 -7.8234298e-09 1.0252658e-08 -438.97965 0 168642 -438.97965 -438.97965 2.0305749e-09 2.9232568e-09 9.4257239e-10 2.2258954e-09 -438.97965 0 Loop time of 1.31516 on 1 procs for 1214 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 = -438.977398497 -438.979645902 -438.979645902 Force two-norm initial, final = 1.36631 6.76012e-12 Force max component initial, final = 1.20445 3.59712e-12 Final line search alpha, max atom move = 1 3.59712e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94525 | 0.94525 | 0.94525 | 0.0 | 71.87 Neigh | 0.10314 | 0.10314 | 0.10314 | 0.0 | 7.84 Comm | 0.073982 | 0.073982 | 0.073982 | 0.0 | 5.63 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.03 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.10 Other | | 0.1911 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 168642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168642 -439.07464 -439.07464 -309.50773 -15.549315 -89.386573 -823.58729 -439.07464 0 168700 -439.08018 -439.08018 -23.507732 -130.18503 -8.6668545 68.328692 -439.08018 0 168800 -439.08063 -439.08063 -18.0868 -22.001847 -16.471188 -15.787366 -439.08063 0 168900 -439.08068 -439.08068 -0.84815265 -0.69146449 -1.3039278 -0.54906567 -439.08068 0 169000 -439.08068 -439.08068 -0.62235175 -0.82935166 -0.91271134 -0.12499226 -439.08068 0 169100 -439.08068 -439.08068 1.6265074 1.1745968 2.5885349 1.1163906 -439.08068 0 169200 -439.08068 -439.08068 -0.00021854898 -0.003645786 -0.0045937187 0.0075838577 -439.08068 0 169224 -439.08068 -439.08068 6.2345687e-06 -0.00037401429 0.00026409191 0.00012862609 -439.08068 0 Loop time of 0.847264 on 1 procs for 582 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 = -439.07463968 -439.080681685 -439.080681685 Force two-norm initial, final = 1.05287 8.57941e-07 Force max component initial, final = 1.01452 4.60476e-07 Final line search alpha, max atom move = 1 4.60476e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49071 | 0.49071 | 0.49071 | 0.0 | 57.92 Neigh | 0.2142 | 0.2142 | 0.2142 | 0.0 | 25.28 Comm | 0.03419 | 0.03419 | 0.03419 | 0.0 | 4.04 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.1073 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 213 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 : 169224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169224 -439.15941 -439.15941 -828.68343 -1181.747 -108.90172 -1195.4016 -439.15941 0 169300 -439.17136 -439.17136 -115.35804 -122.18173 -203.45082 -20.441564 -439.17136 0 169400 -439.17175 -439.17175 -53.08991 -61.379936 -22.812733 -75.077062 -439.17175 0 169500 -439.17179 -439.17179 0.83677421 -1.506432 1.8286828 2.1880719 -439.17179 0 169600 -439.17179 -439.17179 0.41866344 -0.10979721 0.6203226 0.74546492 -439.17179 0 169700 -439.17179 -439.17179 0.05265434 0.010588702 0.088605834 0.058768485 -439.17179 0 Loop time of 0.391474 on 1 procs for 476 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 = -439.159407966 -439.17179032 -439.17179032 Force two-norm initial, final = 2.10899 0.000157258 Force max component initial, final = 1.47219 0.000109009 Final line search alpha, max atom move = 1 0.000109009 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26676 | 0.26676 | 0.26676 | 0.0 | 68.14 Neigh | 0.07397 | 0.07397 | 0.07397 | 0.0 | 18.90 Comm | 0.015565 | 0.015565 | 0.015565 | 0.0 | 3.98 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.14 Other | | 0.03451 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 202 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 : 169700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169700 -439.24248 -439.24248 -956.60402 -1582.7007 -46.396877 -1240.7145 -439.24248 0 169800 -439.25607 -439.25607 -10.718904 -18.69508 -13.705807 0.24417341 -439.25607 0 169900 -439.25633 -439.25633 -0.6036194 -0.055292023 -0.76413832 -0.99142785 -439.25633 0 170000 -439.25633 -439.25633 1.6979213 2.5321709 -0.86643934 3.4280322 -439.25633 0 170100 -439.25634 -439.25634 -1.1829126 1.5942333 -2.505599 -2.6373722 -439.25634 0 170200 -439.25634 -439.25634 0.058690818 0.20043304 0.10021019 -0.12457078 -439.25634 0 170300 -439.25634 -439.25634 0.13793102 0.097156854 0.21106937 0.10556683 -439.25634 0 170400 -439.25634 -439.25634 0.029348101 0.040375058 -0.0070076422 0.054676886 -439.25634 0 170500 -439.25634 -439.25634 -4.840865e-05 -0.0016405843 0.00027109133 0.001224267 -439.25634 0 170600 -439.25634 -439.25634 4.2818631e-05 -7.927119e-05 0.00013020589 7.7521194e-05 -439.25634 0 170700 -439.25634 -439.25634 -8.1071974e-06 -1.135813e-05 -5.249556e-06 -7.713906e-06 -439.25634 0 170759 -439.25634 -439.25634 -5.3829825e-07 -5.4646632e-07 -4.1079965e-07 -6.5762879e-07 -439.25634 0 Loop time of 0.662231 on 1 procs for 1059 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 = -439.242480839 -439.256335608 -439.256335608 Force two-norm initial, final = 2.50903 1.20439e-09 Force max component initial, final = 1.94808 8.09267e-10 Final line search alpha, max atom move = 1 8.09267e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50125 | 0.50125 | 0.50125 | 0.0 | 75.69 Neigh | 0.056174 | 0.056174 | 0.056174 | 0.0 | 8.48 Comm | 0.025564 | 0.025564 | 0.025564 | 0.0 | 3.86 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.07 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.16 Other | | 0.07773 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 170759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170759 -439.31258 -439.31258 -754.81108 -1341.7418 62.463005 -985.15449 -439.31258 0 170800 -439.32137 -439.32137 -26.742108 -42.007742 -53.371439 15.152856 -439.32137 0 170900 -439.3218 -439.3218 -12.707589 -6.4762567 -3.4672601 -28.17925 -439.3218 0 171000 -439.32181 -439.32181 -1.7786987 -1.9462006 -2.7537266 -0.63616907 -439.32181 0 171100 -439.32181 -439.32181 0.01880608 0.067687328 0.12114266 -0.13241175 -439.32181 0 171200 -439.32181 -439.32181 0.017016892 0.031040237 -0.039035199 0.05904564 -439.32181 0 171300 -439.32181 -439.32181 0.0043970044 0.01317029 0.0066479579 -0.0066272352 -439.32181 0 171400 -439.32181 -439.32181 0.0024859017 0.0060381494 -0.00059538639 0.0020149421 -439.32181 0 171500 -439.32181 -439.32181 0.0016536688 -0.0026962652 -0.0083482729 0.016005544 -439.32181 0 171600 -439.32181 -439.32181 -7.7418518e-06 -7.363637e-06 -7.6172308e-06 -8.2446876e-06 -439.32181 0 171699 -439.32181 -439.32181 -4.1825425e-09 7.207999e-08 -9.2613663e-08 7.986046e-09 -439.32181 0 Loop time of 0.9274 on 1 procs for 940 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 = -439.312580649 -439.321808804 -439.321808804 Force two-norm initial, final = 2.0758 1.72107e-10 Force max component initial, final = 1.65051 1.13791e-10 Final line search alpha, max atom move = 1 1.13791e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65363 | 0.65363 | 0.65363 | 0.0 | 70.48 Neigh | 0.040706 | 0.040706 | 0.040706 | 0.0 | 4.39 Comm | 0.063177 | 0.063177 | 0.063177 | 0.0 | 6.81 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.03 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.11 Other | | 0.1686 | | | 18.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 119 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 : 171699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171699 -439.35458 -439.35458 -407.56704 -896.61369 207.58487 -533.6723 -439.35458 0 171700 -439.35484 -439.35484 295.94885 -90.266543 742.16902 235.94408 -439.35484 0 171800 -439.35823 -439.35823 30.809305 34.516959 -1.2593529 59.170309 -439.35823 0 171900 -439.35826 -439.35826 3.2778419 3.822265 5.4574671 0.55379353 -439.35826 0 172000 -439.35827 -439.35827 0.86727181 0.87475493 0.82300429 0.9040562 -439.35827 0 172100 -439.35827 -439.35827 0.0026024754 -0.0010629597 0.0028713194 0.0059990667 -439.35827 0 172200 -439.35827 -439.35827 0.0047102873 0.023117067 -0.0069254019 -0.0020608032 -439.35827 0 172300 -439.35827 -439.35827 0.0043411148 0.0033597864 0.0025291341 0.0071344239 -439.35827 0 172400 -439.35827 -439.35827 0.0037360936 0.002718757 0.0035401455 0.0049493783 -439.35827 0 172500 -439.35827 -439.35827 -3.1038736e-06 -1.4381682e-05 2.335079e-06 2.7349822e-06 -439.35827 0 172600 -439.35827 -439.35827 -4.9728408e-08 1.0823073e-06 1.7627418e-06 -2.9942343e-06 -439.35827 0 172700 -439.35827 -439.35827 -3.3482935e-09 -8.690508e-10 -1.3097415e-08 3.921585e-09 -439.35827 0 172800 -439.35827 -439.35827 8.4614612e-10 4.4726756e-10 -5.2308783e-09 7.3220491e-09 -439.35827 0 172900 -439.35827 -439.35827 -2.1489072e-09 3.4931498e-09 -6.4878873e-09 -3.4519843e-09 -439.35827 0 172999 -439.35827 -439.35827 1.4386961e-09 6.4836188e-11 6.6705443e-10 3.5841976e-09 -439.35827 0 Loop time of 1.14929 on 1 procs for 1300 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.35458429 -439.35827263 -439.35827263 Force two-norm initial, final = 1.32378 4.55967e-12 Force max component initial, final = 1.10247 4.40677e-12 Final line search alpha, max atom move = 1 4.40677e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8438 | 0.8438 | 0.8438 | 0.0 | 73.42 Neigh | 0.051735 | 0.051735 | 0.051735 | 0.0 | 4.50 Comm | 0.055031 | 0.055031 | 0.055031 | 0.0 | 4.79 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.03 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.14 Other | | 0.1968 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 172999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172999 -439.36359 -439.36359 -5.0572205 -402.05369 375.96175 10.920286 -439.36359 0 173000 -439.36385 -439.36385 34.615736 5.9777043 56.949991 40.919513 -439.36385 0 173100 -439.36466 -439.36466 -0.36570925 8.9964985 3.4534235 -13.54705 -439.36466 0 173200 -439.36468 -439.36468 0.70821691 -0.28223882 0.91819755 1.488692 -439.36468 0 173300 -439.36468 -439.36468 0.528726 4.1835516 -1.0211464 -1.5762271 -439.36468 0 173400 -439.36468 -439.36468 1.5819416 3.5624606 0.98137129 0.20199288 -439.36468 0 173500 -439.36468 -439.36468 0.0095387051 0.03850414 0.0092001275 -0.019088152 -439.36468 0 173600 -439.36468 -439.36468 0.0051538038 0.009647576 -0.01027829 0.016092126 -439.36468 0 173700 -439.36468 -439.36468 -0.00039398561 -0.00050778082 0.00020627088 -0.00088044688 -439.36468 0 173800 -439.36468 -439.36468 2.5315952e-06 2.5971813e-06 3.7973246e-06 1.2002797e-06 -439.36468 0 173875 -439.36468 -439.36468 -3.5288272e-07 -5.3573266e-07 -1.9322877e-07 -3.2968673e-07 -439.36468 0 Loop time of 0.591483 on 1 procs for 876 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 = -439.363592201 -439.364679095 -439.364679095 Force two-norm initial, final = 0.685972 8.11795e-10 Force max component initial, final = 0.49425 6.58932e-10 Final line search alpha, max atom move = 1 6.58932e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46056 | 0.46056 | 0.46056 | 0.0 | 77.87 Neigh | 0.037503 | 0.037503 | 0.037503 | 0.0 | 6.34 Comm | 0.033125 | 0.033125 | 0.033125 | 0.0 | 5.60 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.04 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.16 Other | | 0.05911 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 102 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 : 173875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173875 -439.33284 -439.33284 361.08786 177.86887 411.05365 494.34106 -439.33284 0 173900 -439.33443 -439.33443 67.433986 -5.5111198 80.984024 126.82905 -439.33443 0 174000 -439.33457 -439.33457 -1.6099077 -0.49541626 -2.4180602 -1.9162468 -439.33457 0 174100 -439.33457 -439.33457 0.6047717 -1.3535945 1.3582942 1.8096154 -439.33457 0 174200 -439.33457 -439.33457 0.60384052 1.5713744 0.14682519 0.093321994 -439.33457 0 174300 -439.33457 -439.33457 0.0090724801 0.0082749156 0.0041371272 0.014805397 -439.33457 0 174400 -439.33457 -439.33457 0.00013113784 0.00027280353 0.00014731228 -2.670228e-05 -439.33457 0 174500 -439.33457 -439.33457 -3.904676e-06 -1.0888064e-05 -2.8934634e-06 2.0674998e-06 -439.33457 0 174600 -439.33457 -439.33457 2.5545148e-07 -3.0273233e-06 1.7964266e-06 1.9972511e-06 -439.33457 0 174700 -439.33457 -439.33457 4.0494613e-08 1.5325038e-08 1.0394511e-07 2.2136928e-09 -439.33457 0 174800 -439.33457 -439.33457 -3.4693209e-09 -7.5214961e-09 -1.2147601e-09 -1.6717066e-09 -439.33457 0 174900 -439.33457 -439.33457 -1.8151469e-09 -1.6370138e-09 -1.8143849e-09 -1.9940419e-09 -439.33457 0 174920 -439.33457 -439.33457 3.9510716e-09 6.1617959e-09 -1.2934781e-09 6.9848971e-09 -439.33457 0 Loop time of 1.35205 on 1 procs for 1045 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 = -439.332835883 -439.334570348 -439.334570348 Force two-norm initial, final = 0.83611 1.16444e-11 Force max component initial, final = 0.6077 8.5869e-12 Final line search alpha, max atom move = 1 8.5869e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 82.77 Neigh | 0.073545 | 0.073545 | 0.073545 | 0.0 | 5.44 Comm | 0.062662 | 0.062662 | 0.062662 | 0.0 | 4.63 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.02 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.09 Other | | 0.09521 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 174920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174920 -439.30942 -439.30942 361.7149 -16.181202 592.30282 509.02307 -439.30942 0 175000 -439.3116 -439.3116 -1.7796638 -2.0297021 -0.9224582 -2.3868311 -439.3116 0 175100 -439.31163 -439.31163 -3.1889731 1.0700485 -6.6621171 -3.9748506 -439.31163 0 175200 -439.31164 -439.31164 -0.60072196 0.6189927 -0.8557948 -1.5653638 -439.31164 0 175300 -439.31164 -439.31164 0.27677405 0.090602919 0.2532393 0.48647993 -439.31164 0 175400 -439.31164 -439.31164 0.00323791 0.0036046901 0.0039606344 0.0021484054 -439.31164 0 175500 -439.31164 -439.31164 0.00029955668 0.00027420644 0.00027360276 0.00035086083 -439.31164 0 175600 -439.31164 -439.31164 3.140672e-05 3.7259159e-05 2.3033953e-05 3.3927048e-05 -439.31164 0 175700 -439.31164 -439.31164 2.9738467e-08 3.383107e-07 2.2197569e-07 -4.7107099e-07 -439.31164 0 175800 -439.31164 -439.31164 1.1784614e-08 3.5163368e-08 -4.6364124e-09 4.8268863e-09 -439.31164 0 175894 -439.31164 -439.31164 1.4018362e-08 2.6591131e-08 8.4293686e-09 7.0345856e-09 -439.31164 0 Loop time of 0.654791 on 1 procs for 974 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 = -439.309416955 -439.311635339 -439.311635339 Force two-norm initial, final = 0.978218 3.5701e-11 Force max component initial, final = 0.72826 3.27129e-11 Final line search alpha, max atom move = 1 3.27129e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45679 | 0.45679 | 0.45679 | 0.0 | 69.76 Neigh | 0.030702 | 0.030702 | 0.030702 | 0.0 | 4.69 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 3.35 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.06 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.15 Other | | 0.144 | | | 22.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 175894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175894 -439.267 -439.267 494.18761 128.53526 682.40284 671.62475 -439.267 0 175900 -439.26924 -439.26924 -987.61352 -707.37694 -1025.4593 -1230.0043 -439.26924 0 176000 -439.27021 -439.27021 20.125051 -17.432104 -17.903635 95.710892 -439.27021 0 176100 -439.27024 -439.27024 3.5770072 4.0732704 5.2967478 1.3610036 -439.27024 0 176200 -439.27024 -439.27024 -0.60317098 1.0859954 -2.7269253 -0.16858309 -439.27024 0 176300 -439.27024 -439.27024 -0.052498745 -0.020887342 -0.26438141 0.12777252 -439.27024 0 176400 -439.27024 -439.27024 -0.033221486 0.057524852 -0.10666544 -0.050523867 -439.27024 0 176500 -439.27024 -439.27024 -0.021960586 -0.00090631557 -0.015040673 -0.049934769 -439.27024 0 176600 -439.27024 -439.27024 -0.0036462711 -0.0064576597 -0.0023291339 -0.0021520198 -439.27024 0 176700 -439.27024 -439.27024 -0.0047223445 0.0049775775 -0.026184018 0.007039407 -439.27024 0 176800 -439.27024 -439.27024 -0.0032174737 -0.00049557383 0.0031103118 -0.012267159 -439.27024 0 176900 -439.27024 -439.27024 -0.0042047636 -0.023660582 -0.01227115 0.023317442 -439.27024 0 177000 -439.27024 -439.27024 -0.00014576223 -0.00093260085 -0.0013980719 0.001893386 -439.27024 0 177100 -439.27024 -439.27024 -8.1718456e-06 -0.00014557226 -2.0475727e-05 0.00014153245 -439.27024 0 177200 -439.27024 -439.27024 1.5219183e-05 1.4065379e-05 1.3748191e-05 1.784398e-05 -439.27024 0 177300 -439.27024 -439.27024 -5.462816e-07 4.0764013e-07 -6.9776007e-06 4.9311157e-06 -439.27024 0 177362 -439.27024 -439.27024 -5.7218731e-09 -4.9851903e-08 -5.0951793e-08 8.3638077e-08 -439.27024 0 Loop time of 1.87124 on 1 procs for 1468 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.266997435 -439.270238767 -439.270238767 Force two-norm initial, final = 1.20935 2.41295e-10 Force max component initial, final = 0.839201 1.02864e-10 Final line search alpha, max atom move = 1 1.02864e-10 Iterations, force evaluations = 1468 2936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 78.76 Neigh | 0.051455 | 0.051455 | 0.051455 | 0.0 | 2.75 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 1.88 Output | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.03 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.09 Other | | 0.3085 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 143 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 : 177362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177362 -439.21169 -439.21169 540.83725 158.7158 730.07148 733.72446 -439.21169 0 177400 -439.21516 -439.21516 32.031088 -11.997969 11.525407 96.565827 -439.21516 0 177500 -439.21538 -439.21538 -0.82291632 -1.045003 -1.2300379 -0.19370806 -439.21538 0 177600 -439.21539 -439.21539 -0.11027657 -1.1238413 0.87663799 -0.083626415 -439.21539 0 177700 -439.21539 -439.21539 0.078691817 -0.037564708 0.24118564 0.032454524 -439.21539 0 177800 -439.21539 -439.21539 0.0047578007 0.0047996638 0.0012194233 0.0082543151 -439.21539 0 177854 -439.21539 -439.21539 1.2525596e-05 8.7953097e-05 7.4764872e-05 -0.00012514118 -439.21539 0 Loop time of 0.690073 on 1 procs for 492 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 = -439.211689282 -439.215391522 -439.215391522 Force two-norm initial, final = 1.30967 3.40118e-07 Force max component initial, final = 0.902555 1.53953e-07 Final line search alpha, max atom move = 1 1.53953e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45998 | 0.45998 | 0.45998 | 0.0 | 66.66 Neigh | 0.078896 | 0.078896 | 0.078896 | 0.0 | 11.43 Comm | 0.050555 | 0.050555 | 0.050555 | 0.0 | 7.33 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.09988 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 117 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 : 177854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177854 -439.15099 -439.15099 502.07914 111.22446 699.78593 695.22703 -439.15099 0 177900 -439.15418 -439.15418 -140.57255 -209.41677 -58.784295 -153.51659 -439.15418 0 178000 -439.15437 -439.15437 -2.8612419 -1.5432681 -5.9874759 -1.0529819 -439.15437 0 178100 -439.15438 -439.15438 -4.5084633 -5.8897329 -4.1643633 -3.4712937 -439.15438 0 178200 -439.15438 -439.15438 -1.6665936 -1.1045436 -1.6765042 -2.218733 -439.15438 0 178300 -439.15438 -439.15438 0.094087173 0.065826332 0.095263976 0.12117121 -439.15438 0 178400 -439.15438 -439.15438 0.15852692 0.17860578 0.046996989 0.249978 -439.15438 0 178500 -439.15438 -439.15438 0.17657391 0.19774306 0.16069404 0.17128463 -439.15438 0 178600 -439.15438 -439.15438 0.045876407 0.053425073 0.029982006 0.054222141 -439.15438 0 178700 -439.15438 -439.15438 -0.0013044817 0.00029340042 -0.0038855149 -0.00032133071 -439.15438 0 178800 -439.15438 -439.15438 -0.020616209 -0.01103173 -0.021634614 -0.029182282 -439.15438 0 178900 -439.15438 -439.15438 -0.0095468733 0.0024185729 0.00046687177 -0.031526065 -439.15438 0 179000 -439.15438 -439.15438 -1.3213987e-05 -2.2873593e-05 9.9519107e-06 -2.672028e-05 -439.15438 0 179013 -439.15438 -439.15438 -3.9425996e-08 -2.2084218e-07 8.6202822e-08 1.6361373e-08 -439.15438 0 Loop time of 1.06302 on 1 procs for 1159 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.150988786 -439.154383069 -439.154383069 Force two-norm initial, final = 1.24075 8.70356e-10 Force max component initial, final = 0.861071 2.71893e-10 Final line search alpha, max atom move = 1 2.71893e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81176 | 0.81176 | 0.81176 | 0.0 | 76.36 Neigh | 0.04882 | 0.04882 | 0.04882 | 0.0 | 4.59 Comm | 0.07099 | 0.07099 | 0.07099 | 0.0 | 6.68 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.03 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.12 Other | | 0.1299 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 179013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179013 -439.09569 -439.09569 401.32796 20.846519 600.28329 582.85408 -439.09569 0 179100 -439.09813 -439.09813 5.1236245 -7.7234925 1.9702906 21.124076 -439.09813 0 179200 -439.09816 -439.09816 5.4556967 11.81096 4.8706129 -0.31448268 -439.09816 0 179300 -439.09816 -439.09816 0.60252952 0.3722431 0.42698894 1.0083565 -439.09816 0 179400 -439.09816 -439.09816 -7.182113e-05 -0.0011139455 -0.00049797883 0.001396461 -439.09816 0 179500 -439.09816 -439.09816 -0.00044985939 -0.00038179988 -0.00030812404 -0.00065965425 -439.09816 0 179600 -439.09816 -439.09816 4.0760862e-07 9.8724319e-07 2.5888639e-07 -2.3303705e-08 -439.09816 0 179700 -439.09816 -439.09816 1.5751936e-08 4.605437e-08 5.6277493e-09 -4.426311e-09 -439.09816 0 179800 -439.09816 -439.09816 8.0689107e-09 9.5011871e-09 6.9680894e-09 7.7374556e-09 -439.09816 0 179856 -439.09816 -439.09816 -2.166917e-09 -1.4468304e-09 -2.9299557e-09 -2.1239649e-09 -439.09816 0 Loop time of 0.845384 on 1 procs for 843 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 = -439.095692922 -439.098164052 -439.098164052 Force two-norm initial, final = 1.045 4.99867e-12 Force max component initial, final = 0.738867 3.60614e-12 Final line search alpha, max atom move = 1 3.60614e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67818 | 0.67818 | 0.67818 | 0.0 | 80.22 Neigh | 0.090887 | 0.090887 | 0.090887 | 0.0 | 10.75 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 2.30 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.11 Other | | 0.05569 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 131 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 : 179856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179856 -439.05573 -439.05573 272.81542 -38.914295 431.35787 426.00267 -439.05573 0 179900 -439.05698 -439.05698 6.3382372 -0.07041585 2.954259 16.130868 -439.05698 0 180000 -439.05705 -439.05705 4.8787304 13.387585 5.1210442 -3.8724382 -439.05705 0 180100 -439.05706 -439.05706 3.301496 -0.96919081 7.4124063 3.4612724 -439.05706 0 180200 -439.05706 -439.05706 -0.23662258 -0.25727659 0.075718298 -0.52830944 -439.05706 0 180300 -439.05706 -439.05706 -0.00038155442 -0.001185866 -0.00054696748 0.00058817026 -439.05706 0 180400 -439.05706 -439.05706 0.00010251551 -0.00067497645 -0.00011241487 0.0010949379 -439.05706 0 180421 -439.05706 -439.05706 0.00015132939 -0.0038570879 0.0022042128 0.0021068632 -439.05706 0 Loop time of 0.417045 on 1 procs for 565 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 = -439.055727879 -439.057059627 -439.057059627 Force two-norm initial, final = 0.757924 6.16321e-06 Force max component initial, final = 0.531091 4.75083e-06 Final line search alpha, max atom move = 1 4.75083e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32411 | 0.32411 | 0.32411 | 0.0 | 77.72 Neigh | 0.036965 | 0.036965 | 0.036965 | 0.0 | 8.86 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 3.54 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.04 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.15 Other | | 0.04045 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 180421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180421 -439.03373 -439.03373 154.77953 -44.947932 236.72414 272.56238 -439.03373 0 180500 -439.03418 -439.03418 5.8311802 3.2458777 3.2901274 10.957535 -439.03418 0 180600 -439.03418 -439.03418 1.038328 2.0042981 0.83083062 0.27985514 -439.03418 0 180700 -439.03419 -439.03419 0.42912724 0.13626329 0.76257207 0.38854636 -439.03419 0 180800 -439.03419 -439.03419 -0.010693883 -0.13232385 0.066539797 0.033702407 -439.03419 0 180900 -439.03419 -439.03419 -4.5750641e-07 0.00013036837 0.00029300193 -0.00042474282 -439.03419 0 180947 -439.03419 -439.03419 -6.4165232e-06 1.9431397e-05 -8.1120123e-05 4.2439157e-05 -439.03419 0 Loop time of 0.267456 on 1 procs for 526 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 = -439.033727714 -439.034185678 -439.034185678 Force two-norm initial, final = 0.453383 1.21977e-07 Force max component initial, final = 0.335648 9.98934e-08 Final line search alpha, max atom move = 1 9.98934e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20654 | 0.20654 | 0.20654 | 0.0 | 77.22 Neigh | 0.016258 | 0.016258 | 0.016258 | 0.0 | 6.08 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 4.17 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.20 Other | | 0.03286 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 180947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180947 -439.02571 -439.02571 73.909164 -16.247199 82.713165 155.26153 -439.02571 0 181000 -439.02582 -439.02582 2.6404762 3.8661856 3.1239902 0.93125276 -439.02582 0 181100 -439.02583 -439.02583 -0.44344259 0.027974619 -1.2858967 -0.072405702 -439.02583 0 181200 -439.02583 -439.02583 0.07022719 0.10751938 0.078222895 0.024939298 -439.02583 0 181300 -439.02583 -439.02583 0.077818139 0.071780704 0.14740741 0.014266303 -439.02583 0 181400 -439.02583 -439.02583 -0.01788942 -0.010511423 -0.037049409 -0.0061074285 -439.02583 0 181453 -439.02583 -439.02583 0.016267359 -0.0010016212 0.032623238 0.017180461 -439.02583 0 Loop time of 0.297616 on 1 procs for 506 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 = -439.025709334 -439.025831739 -439.025831739 Force two-norm initial, final = 0.220324 7.38435e-05 Force max component initial, final = 0.191218 4.01793e-05 Final line search alpha, max atom move = 1 4.01793e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23275 | 0.23275 | 0.23275 | 0.0 | 78.21 Neigh | 0.018941 | 0.018941 | 0.018941 | 0.0 | 6.36 Comm | 0.011522 | 0.011522 | 0.011522 | 0.0 | 3.87 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.17 Other | | 0.03375 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 181453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181453 -439.02866 -439.02866 10.387437 11.480721 -33.273923 52.955515 -439.02866 0 181500 -439.02868 -439.02868 -14.05168 -11.607768 -16.556612 -13.990661 -439.02868 0 181600 -439.02868 -439.02868 0.36810422 0.81110402 0.20048507 0.092723578 -439.02868 0 181700 -439.02868 -439.02868 0.27405336 0.13678952 0.083440634 0.60192992 -439.02868 0 181800 -439.02868 -439.02868 0.24754516 0.39290172 0.18345333 0.16628043 -439.02868 0 181900 -439.02868 -439.02868 -0.51045767 -0.87746643 -0.55365693 -0.10024964 -439.02868 0 182000 -439.02868 -439.02868 -0.091116345 0.0029434015 0.11564897 -0.39194141 -439.02868 0 182100 -439.02868 -439.02868 -0.066228947 -0.2144855 0.10019578 -0.084397117 -439.02868 0 182200 -439.02868 -439.02868 0.0055003006 -0.015827939 -0.0044944418 0.036823283 -439.02868 0 182300 -439.02868 -439.02868 0.0034315648 0.001949338 0.0042551715 0.0040901851 -439.02868 0 182400 -439.02868 -439.02868 0.001061157 0.0015403374 0.00056955229 0.0010735813 -439.02868 0 182500 -439.02868 -439.02868 0.00039878205 0.0003072782 0.0005718243 0.00031724366 -439.02868 0 182600 -439.02868 -439.02868 4.6065321e-08 1.4180176e-07 3.8604817e-07 -3.8965397e-07 -439.02868 0 182700 -439.02868 -439.02868 1.2744723e-09 4.0864716e-10 -2.6832858e-10 3.6830984e-09 -439.02868 0 182778 -439.02868 -439.02868 -5.3382445e-10 -1.0699527e-09 -1.0203635e-10 -4.2948433e-10 -439.02868 0 Loop time of 1.46621 on 1 procs for 1325 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 = -439.028658241 -439.028680654 -439.028680654 Force two-norm initial, final = 0.0796999 2.34993e-12 Force max component initial, final = 0.0652222 1.31778e-12 Final line search alpha, max atom move = 1 1.31778e-12 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 85.29 Neigh | 0.033618 | 0.033618 | 0.033618 | 0.0 | 2.29 Comm | 0.030064 | 0.030064 | 0.030064 | 0.0 | 2.05 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.03 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.10 Other | | 0.1502 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 31 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 : 182778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182778 -439.04406 -439.04406 -49.783884 46.837747 -148.58701 -47.60239 -439.04406 0 182800 -439.04415 -439.04415 7.1339546 5.0421622 2.6668592 13.692842 -439.04415 0 182900 -439.04416 -439.04416 0.34969936 0.57926756 0.64149972 -0.1716692 -439.04416 0 183000 -439.04416 -439.04416 0.38601334 -0.059518281 0.99784121 0.2197171 -439.04416 0 183100 -439.04416 -439.04416 0.12658167 -0.058705769 0.045378396 0.3930724 -439.04416 0 183200 -439.04416 -439.04416 -0.38619701 -0.28613399 -0.65506617 -0.21739088 -439.04416 0 183300 -439.04416 -439.04416 0.27001498 0.39118004 0.38697016 0.031894752 -439.04416 0 183400 -439.04416 -439.04416 0.068532128 0.040322479 0.1011773 0.064096601 -439.04416 0 183500 -439.04416 -439.04416 -0.10112072 -0.15277731 -0.068347833 -0.082237005 -439.04416 0 183600 -439.04416 -439.04416 -0.00027971091 0.0032421103 -0.0072230812 0.0031418382 -439.04416 0 183700 -439.04416 -439.04416 0.00020022037 0.00020150628 0.00023183648 0.00016731835 -439.04416 0 183800 -439.04416 -439.04416 -6.0750674e-08 -7.2175849e-07 4.6453947e-07 7.4967002e-08 -439.04416 0 183803 -439.04416 -439.04416 -4.8805358e-08 1.8026622e-07 5.5436387e-07 -8.8104616e-07 -439.04416 0 Loop time of 1.54781 on 1 procs for 1025 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 = -439.044062375 -439.044162417 -439.044162417 Force two-norm initial, final = 0.203666 1.30902e-09 Force max component initial, final = 0.183006 1.08508e-09 Final line search alpha, max atom move = 1 1.08508e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 79.57 Neigh | 0.0085423 | 0.0085423 | 0.0085423 | 0.0 | 0.55 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 1.36 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.03 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.07 Other | | 0.285 | | | 18.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 183803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183803 -439.07565 -439.07565 -178.03485 25.992856 -351.50031 -208.5971 -439.07565 0 183900 -439.07626 -439.07626 18.979226 -5.7597136 31.393824 31.303568 -439.07626 0 184000 -439.07627 -439.07627 -0.67056473 -0.57480902 -1.1917318 -0.24515337 -439.07627 0 184100 -439.07627 -439.07627 0.32401024 0.52830068 0.18280513 0.26092491 -439.07627 0 184200 -439.07627 -439.07627 -0.016771088 0.050072007 0.049118785 -0.14950406 -439.07627 0 184300 -439.07627 -439.07627 -0.01811623 -0.031749589 -0.0086557822 -0.013943318 -439.07627 0 184382 -439.07627 -439.07627 0.00018254937 0.0043678807 -0.00018414753 -0.0036360851 -439.07627 0 Loop time of 0.736593 on 1 procs for 579 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 = -439.075645446 -439.076271623 -439.076271623 Force two-norm initial, final = 0.512017 8.60168e-06 Force max component initial, final = 0.432903 5.37783e-06 Final line search alpha, max atom move = 1 5.37783e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6171 | 0.6171 | 0.6171 | 0.0 | 83.78 Neigh | 0.036182 | 0.036182 | 0.036182 | 0.0 | 4.91 Comm | 0.013374 | 0.013374 | 0.013374 | 0.0 | 1.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.08 Other | | 0.06915 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 66 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 : 184382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184382 -439.12265 -439.12265 -331.8631 -53.072076 -554.49064 -388.0266 -439.12265 0 184400 -439.12403 -439.12403 -123.77963 -59.762699 -101.31604 -210.26017 -439.12403 0 184500 -439.12419 -439.12419 -9.302688 3.2866452 -15.255736 -15.938973 -439.12419 0 184600 -439.1242 -439.1242 0.35677754 0.35727761 0.33233838 0.38071664 -439.1242 0 184700 -439.1242 -439.1242 0.032044583 -0.38252851 0.83351119 -0.35484893 -439.1242 0 184800 -439.1242 -439.1242 0.0011705231 -0.047934124 0.027652246 0.023793448 -439.1242 0 184900 -439.1242 -439.1242 0.0050535455 0.002260593 0.011774913 0.0011251306 -439.1242 0 185000 -439.1242 -439.1242 6.9073382e-05 0.00081186587 -0.00019755922 -0.0004070865 -439.1242 0 185100 -439.1242 -439.1242 3.5286395e-06 5.1891201e-07 -2.802711e-06 1.2869718e-05 -439.1242 0 185200 -439.1242 -439.1242 1.1591833e-07 -2.0786429e-08 -3.0544704e-08 3.9908612e-07 -439.1242 0 185279 -439.1242 -439.1242 1.0330754e-08 7.5361895e-09 2.3502034e-08 -4.5960179e-11 -439.1242 0 Loop time of 0.533531 on 1 procs for 897 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 = -439.122646833 -439.12420197 -439.12420197 Force two-norm initial, final = 0.848177 3.09932e-11 Force max component initial, final = 0.682811 2.89458e-11 Final line search alpha, max atom move = 1 2.89458e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39769 | 0.39769 | 0.39769 | 0.0 | 74.54 Neigh | 0.037178 | 0.037178 | 0.037178 | 0.0 | 6.97 Comm | 0.03661 | 0.03661 | 0.03661 | 0.0 | 6.86 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.07 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.19 Other | | 0.06069 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 185279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185279 -439.17698 -439.17698 -460.51572 -162.57806 -689.26508 -529.70402 -439.17698 0 185300 -439.17926 -439.17926 -96.782162 -23.685709 3.4014368 -270.06221 -439.17926 0 185400 -439.17947 -439.17947 3.6396093 9.9745103 8.759791 -7.8154735 -439.17947 0 185500 -439.17948 -439.17948 0.19664658 0.20793271 0.17974156 0.20226546 -439.17948 0 185600 -439.17948 -439.17948 0.2374161 0.47867915 -0.01063105 0.2442002 -439.17948 0 185700 -439.17948 -439.17948 0.033568431 0.10752688 -0.12163668 0.11481509 -439.17948 0 185800 -439.17948 -439.17948 0.0039216895 0.0071219589 0.0082394699 -0.0035963602 -439.17948 0 185812 -439.17948 -439.17948 0.0040770114 0.0031884154 0.0019642836 0.0070783353 -439.17948 0 Loop time of 0.768059 on 1 procs for 533 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 = -439.176979606 -439.17948038 -439.17948038 Force two-norm initial, final = 1.10498 9.97838e-06 Force max component initial, final = 0.848585 8.71224e-06 Final line search alpha, max atom move = 1 8.71224e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62997 | 0.62997 | 0.62997 | 0.0 | 82.02 Neigh | 0.080958 | 0.080958 | 0.080958 | 0.0 | 10.54 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 1.75 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.08 Other | | 0.04288 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 185812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185812 -439.22815 -439.22815 -493.95869 -201.06862 -709.19333 -571.61414 -439.22815 0 185900 -439.23086 -439.23086 3.2456274 35.993676 -53.738765 27.481972 -439.23086 0 186000 -439.2309 -439.2309 0.4141887 0.52524622 0.42357152 0.29374837 -439.2309 0 186100 -439.2309 -439.2309 0.1005479 1.269364 0.10094262 -1.0686629 -439.2309 0 186200 -439.2309 -439.2309 -9.843882e-05 -0.0057036778 0.0046367406 0.00077162071 -439.2309 0 186300 -439.2309 -439.2309 9.6506152e-06 1.7561611e-05 2.7372997e-06 8.6529351e-06 -439.2309 0 186400 -439.2309 -439.2309 -4.8258306e-08 -3.9177116e-08 -5.2827378e-08 -5.2770422e-08 -439.2309 0 186500 -439.2309 -439.2309 6.9139346e-09 6.3615796e-09 6.480254e-10 1.3732199e-08 -439.2309 0 186600 -439.2309 -439.2309 6.5034112e-09 5.1813881e-09 9.7943874e-09 4.5344579e-09 -439.2309 0 186623 -439.2309 -439.2309 -5.7537078e-10 7.5024073e-10 -1.0070405e-09 -1.4693125e-09 -439.2309 0 Loop time of 0.444015 on 1 procs for 811 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 = -439.228150604 -439.230897869 -439.230897869 Force two-norm initial, final = 1.16565 2.66497e-12 Force max component initial, final = 0.872877 1.80797e-12 Final line search alpha, max atom move = 1 1.80797e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33651 | 0.33651 | 0.33651 | 0.0 | 75.79 Neigh | 0.032819 | 0.032819 | 0.032819 | 0.0 | 7.39 Comm | 0.018138 | 0.018138 | 0.018138 | 0.0 | 4.08 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.06 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.18 Other | | 0.0555 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 186623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186623 -439.26816 -439.26816 -448.46324 -160.37271 -651.16775 -533.84926 -439.26816 0 186700 -439.27051 -439.27051 -14.17067 -15.393252 1.4353768 -28.554136 -439.27051 0 186800 -439.27055 -439.27055 -0.62281052 -0.19181743 -1.4257694 -0.25084475 -439.27055 0 186900 -439.27055 -439.27055 -0.22003346 -1.1228544 0.0067515638 0.45600243 -439.27055 0 187000 -439.27055 -439.27055 -0.0089434779 -0.017110272 -0.00058960553 -0.0091305565 -439.27055 0 187100 -439.27055 -439.27055 2.005764e-05 0.00053332661 0.0003630246 -0.00083617829 -439.27055 0 187200 -439.27055 -439.27055 3.8899266e-08 6.7696316e-07 4.2798498e-07 -9.8825034e-07 -439.27055 0 187300 -439.27055 -439.27055 -5.5433599e-09 9.4464014e-10 -7.1201115e-09 -1.0454608e-08 -439.27055 0 187400 -439.27055 -439.27055 4.343425e-10 3.9272025e-09 -3.3309856e-09 7.0681056e-10 -439.27055 0 187500 -439.27055 -439.27055 -1.2682932e-09 -9.5890107e-09 -1.2831792e-09 7.0673103e-09 -439.27055 0 187532 -439.27055 -439.27055 -4.8520581e-09 -4.8899431e-09 -4.6971888e-09 -4.9690423e-09 -439.27055 0 Loop time of 0.617282 on 1 procs for 909 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 = -439.268158989 -439.270549646 -439.270549646 Force two-norm initial, final = 1.07137 1.04216e-11 Force max component initial, final = 0.801236 6.11289e-12 Final line search alpha, max atom move = 1 6.11289e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46454 | 0.46454 | 0.46454 | 0.0 | 75.26 Neigh | 0.031275 | 0.031275 | 0.031275 | 0.0 | 5.07 Comm | 0.029 | 0.029 | 0.029 | 0.0 | 4.70 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.04 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.16 Other | | 0.09121 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 118 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 : 187532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187532 -439.29254 -439.29254 -356.31731 -59.406005 -565.75147 -443.79445 -439.29254 0 187600 -439.29424 -439.29424 -41.668709 -30.238343 -42.33113 -52.436653 -439.29424 0 187700 -439.29427 -439.29427 3.9154612 2.198384 4.9499857 4.5980138 -439.29427 0 187800 -439.29427 -439.29427 -0.0055111885 0.0069486206 0.00057845176 -0.024060638 -439.29427 0 187877 -439.29427 -439.29427 0.02938892 0.0052025709 0.026533682 0.056430506 -439.29427 0 Loop time of 0.214063 on 1 procs for 345 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 = -439.292544749 -439.294273356 -439.294273356 Force two-norm initial, final = 0.901337 8.01928e-05 Force max component initial, final = 0.695966 6.94082e-05 Final line search alpha, max atom move = 1 6.94082e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14798 | 0.14798 | 0.14798 | 0.0 | 69.13 Neigh | 0.031854 | 0.031854 | 0.031854 | 0.0 | 14.88 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 4.68 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.18 Other | | 0.02376 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 187877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187877 -439.29797 -439.29797 -174.62214 190.90118 -455.06081 -259.70678 -439.29797 0 187900 -439.29878 -439.29878 -0.75251048 -13.758925 -1.7165336 13.217927 -439.29878 0 188000 -439.29882 -439.29882 -5.1447271 1.3131586 -9.4102725 -7.3370675 -439.29882 0 188100 -439.29883 -439.29883 4.5955471 6.920549 3.3893819 3.4767105 -439.29883 0 188200 -439.29883 -439.29883 0.19206922 0.41376092 0.30631952 -0.1438728 -439.29883 0 188300 -439.29883 -439.29883 -0.043900529 -0.031227432 -0.017274553 -0.083199601 -439.29883 0 188400 -439.29883 -439.29883 0.022585802 0.02497259 0.055587039 -0.012802221 -439.29883 0 188500 -439.29883 -439.29883 7.1105499e-05 -0.00078748851 0.0019391468 -0.00093834178 -439.29883 0 188600 -439.29883 -439.29883 -0.0015514123 0.00082706522 -0.00084153607 -0.0046397659 -439.29883 0 188649 -439.29883 -439.29883 3.2340296e-05 3.4842156e-05 3.1414889e-05 3.0763845e-05 -439.29883 0 Loop time of 1.03286 on 1 procs for 772 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.297966522 -439.298827517 -439.298827517 Force two-norm initial, final = 0.693377 6.96988e-08 Force max component initial, final = 0.559693 4.28322e-08 Final line search alpha, max atom move = 1 4.28322e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8122 | 0.8122 | 0.8122 | 0.0 | 78.64 Neigh | 0.024731 | 0.024731 | 0.024731 | 0.0 | 2.39 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 2.21 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.09 Other | | 0.1719 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 88 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 : 188649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188649 -439.27972 -439.27972 167.73005 658.83179 -309.75148 154.10985 -439.27972 0 188700 -439.28103 -439.28103 1.7328137 1.3381822 2.9253832 0.93487559 -439.28103 0 188800 -439.28105 -439.28105 -8.9751495 -8.6780713 -10.485523 -7.7618545 -439.28105 0 188900 -439.28106 -439.28106 0.76825197 15.925654 -19.507153 5.8862544 -439.28106 0 189000 -439.28107 -439.28107 -1.3866238 -1.7495706 -0.98540138 -1.4248993 -439.28107 0 189088 -439.28107 -439.28107 0.10374258 0.06672499 0.17127073 0.073232027 -439.28107 0 Loop time of 0.522355 on 1 procs for 439 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 = -439.279720346 -439.281065027 -439.281065027 Force two-norm initial, final = 0.923747 0.000257582 Force max component initial, final = 0.810242 0.000210765 Final line search alpha, max atom move = 1 0.000210765 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36319 | 0.36319 | 0.36319 | 0.0 | 69.53 Neigh | 0.061978 | 0.061978 | 0.061978 | 0.0 | 11.87 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 3.89 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.05 Modify | 0.009006 | 0.009006 | 0.009006 | 0.0 | 1.72 Other | | 0.0676 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 189088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189088 -439.23405 -439.23405 559.65822 1168.8862 -164.75803 674.84652 -439.23405 0 189100 -439.23839 -439.23839 -34.784084 -34.670003 -23.382008 -46.300241 -439.23839 0 189200 -439.23881 -439.23881 14.852926 17.550243 11.448187 15.560348 -439.23881 0 189300 -439.23882 -439.23882 -0.40205756 -1.0781315 -0.76581971 0.63777851 -439.23882 0 189400 -439.23882 -439.23882 0.40535594 0.31697709 0.5931625 0.30592822 -439.23882 0 189500 -439.23883 -439.23883 -0.16076455 -0.18478927 -0.15656926 -0.14093511 -439.23883 0 189600 -439.23883 -439.23883 -0.00079115746 -0.00081653561 -0.00066390658 -0.00089303019 -439.23883 0 189700 -439.23883 -439.23883 -1.5582305e-06 -3.4613528e-05 -1.7344132e-05 4.7282968e-05 -439.23883 0 189800 -439.23883 -439.23883 1.3271852e-06 8.4582884e-07 7.6780431e-07 2.3679226e-06 -439.23883 0 189900 -439.23883 -439.23883 5.4219459e-09 4.3695765e-09 5.2357736e-09 6.6604876e-09 -439.23883 0 189950 -439.23883 -439.23883 -1.8785733e-09 -2.602037e-09 -1.2884092e-09 -1.7452737e-09 -439.23883 0 Loop time of 0.834185 on 1 procs for 862 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 = -439.234054388 -439.238826354 -439.238826354 Force two-norm initial, final = 1.69331 5.23591e-12 Force max component initial, final = 1.43763 3.19819e-12 Final line search alpha, max atom move = 1 3.19819e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64448 | 0.64448 | 0.64448 | 0.0 | 77.26 Neigh | 0.094201 | 0.094201 | 0.094201 | 0.0 | 11.29 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 3.04 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.04 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.12 Other | | 0.06879 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 113 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 : 189950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189950 -439.16551 -439.16551 802.8497 1418.6136 -56.804552 1046.7401 -439.16551 0 190000 -439.17437 -439.17437 -40.290892 -24.189279 -14.307158 -82.376239 -439.17437 0 190100 -439.1746 -439.1746 -0.028102267 0.68230181 -0.99832332 0.23171471 -439.1746 0 190200 -439.17462 -439.17462 8.0648688 7.8185889 5.827255 10.548763 -439.17462 0 190300 -439.17462 -439.17462 -0.53609357 -0.52156355 -1.6158278 0.52911059 -439.17462 0 190400 -439.17462 -439.17462 -0.47659435 -0.80052438 -0.66725236 0.037993704 -439.17462 0 190500 -439.17462 -439.17462 -0.25768424 -0.42592854 -0.10472097 -0.24240322 -439.17462 0 190600 -439.17462 -439.17462 -0.35946881 -0.17847127 -0.19020806 -0.70972711 -439.17462 0 190700 -439.17462 -439.17462 0.0024099738 -0.051717014 0.23318972 -0.17424279 -439.17462 0 190800 -439.17462 -439.17462 0.0087825658 0.018462828 0.0040586065 0.0038262627 -439.17462 0 190810 -439.17462 -439.17462 -0.010878525 -0.015491284 -0.011172493 -0.0059717977 -439.17462 0 Loop time of 2.49059 on 1 procs for 860 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.165505397 -439.17461996 -439.17461996 Force two-norm initial, final = 2.20208 2.486e-05 Force max component initial, final = 1.74527 1.90466e-05 Final line search alpha, max atom move = 1 1.90466e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7757 | 1.7757 | 1.7757 | 0.0 | 71.30 Neigh | 0.060304 | 0.060304 | 0.060304 | 0.0 | 2.42 Comm | 0.2528 | 0.2528 | 0.2528 | 0.0 | 10.15 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.04 Other | | 0.4005 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 149 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 : 190810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190810 -439.08907 -439.08907 807.41696 1248.3435 17.521222 1156.3862 -439.08907 0 190900 -439.09917 -439.09917 -10.426504 -10.677173 -12.177795 -8.4245427 -439.09917 0 191000 -439.09931 -439.09931 6.912965 15.261791 13.961031 -8.4839271 -439.09931 0 191100 -439.09934 -439.09934 2.2992602 -6.2405839 -8.2048945 21.343259 -439.09934 0 191200 -439.09935 -439.09935 0.67175894 -0.36859058 1.6886195 0.6952479 -439.09935 0 191300 -439.09935 -439.09935 -0.04871119 -0.14185541 -0.30474136 0.3004632 -439.09935 0 191400 -439.09935 -439.09935 -0.00049042642 0.00096765298 -0.0027731652 0.00033423297 -439.09935 0 191500 -439.09935 -439.09935 -0.00024495055 -0.00017148958 -0.00023169554 -0.00033166654 -439.09935 0 191600 -439.09935 -439.09935 1.0828477e-07 1.1136419e-06 -4.756135e-07 -3.1317407e-07 -439.09935 0 191700 -439.09935 -439.09935 -5.5842062e-09 -1.2472808e-08 -3.9115316e-09 -3.6827899e-10 -439.09935 0 191748 -439.09935 -439.09935 -1.4154573e-09 -1.8893602e-09 1.0423932e-09 -3.3994049e-09 -439.09935 0 Loop time of 1.30245 on 1 procs for 938 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 = -439.089066166 -439.099345968 -439.099345968 Force two-norm initial, final = 2.13214 6.71008e-12 Force max component initial, final = 1.53648 4.18548e-12 Final line search alpha, max atom move = 1 4.18548e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 77.75 Neigh | 0.12529 | 0.12529 | 0.12529 | 0.0 | 9.62 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 7.88 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.08 Other | | 0.06061 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 276 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191748 -439.00851 -439.00851 442.24782 358.29467 59.613624 908.83516 -439.00851 0 191800 -439.01446 -439.01446 55.310642 51.81277 72.831279 41.287877 -439.01446 0 191900 -439.01465 -439.01465 2.7170935 3.3133552 4.8408454 -0.0029201191 -439.01465 0 192000 -439.01466 -439.01466 -0.34676614 -0.61571335 0.011743473 -0.43632854 -439.01466 0 192100 -439.01467 -439.01467 -0.0023855055 0.022695893 0.039684467 -0.069536877 -439.01467 0 192200 -439.01467 -439.01467 -0.10519548 -0.056991081 -0.13022791 -0.12836744 -439.01467 0 192300 -439.01467 -439.01467 -0.00027058709 -0.001096715 -0.00050736194 0.00079231573 -439.01467 0 192400 -439.01467 -439.01467 -1.8098081e-06 -2.4102738e-06 -5.5643404e-06 2.5451899e-06 -439.01467 0 192500 -439.01467 -439.01467 -6.6157964e-08 6.7840861e-07 -1.1780431e-06 3.0116062e-07 -439.01467 0 192600 -439.01467 -439.01467 7.9197887e-10 -1.3751638e-09 1.0497484e-08 -6.7463835e-09 -439.01467 0 192618 -439.01467 -439.01467 2.8107289e-08 3.618758e-08 3.2267788e-08 1.5866499e-08 -439.01467 0 Loop time of 1.19966 on 1 procs for 870 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.008508345 -439.01466925 -439.01466925 Force two-norm initial, final = 1.24515 6.29323e-11 Force max component initial, final = 1.11916 4.45707e-11 Final line search alpha, max atom move = 1 4.45707e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 87.26 Neigh | 0.067815 | 0.067815 | 0.067815 | 0.0 | 5.65 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 1.67 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.07 Other | | 0.06387 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 201 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 : 192618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192618 -438.90901 -438.90901 0.076394109 -649.90744 49.961122 600.1755 -438.90901 0 192700 -438.9115 -438.9115 -12.921029 -9.4596008 -16.98104 -12.322447 -438.9115 0 192800 -438.91154 -438.91154 1.7205416 3.1880936 0.88746687 1.0860644 -438.91154 0 192900 -438.91154 -438.91154 0.11621693 0.60208981 -0.31143415 0.057995125 -438.91154 0 193000 -438.91154 -438.91154 0.021977216 0.018919153 0.016635066 0.030377428 -438.91154 0 193084 -438.91154 -438.91154 0.028271636 0.03874442 0.0040212566 0.04204923 -438.91154 0 Loop time of 0.237725 on 1 procs for 466 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 = -438.909008401 -438.91154327 -438.91154327 Force two-norm initial, final = 1.10638 9.856e-05 Force max component initial, final = 0.800529 5.177e-05 Final line search alpha, max atom move = 1 5.177e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16345 | 0.16345 | 0.16345 | 0.0 | 68.76 Neigh | 0.035063 | 0.035063 | 0.035063 | 0.0 | 14.75 Comm | 0.010684 | 0.010684 | 0.010684 | 0.0 | 4.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.15 Other | | 0.02808 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 193084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193084 -438.79229 -438.79229 -196.21963 -1096.9915 -2.4241521 510.75676 -438.79229 0 193100 -438.79414 -438.79414 -251.36346 -140.49642 -312.63543 -300.95854 -438.79414 0 193200 -438.79437 -438.79437 -8.4048427 -2.0578906 -13.456169 -9.7004685 -438.79437 0 193300 -438.79438 -438.79438 0.40192697 0.29615199 0.35327777 0.55635115 -438.79438 0 193400 -438.79438 -438.79438 -0.24347595 -0.046587359 -0.35940139 -0.32443909 -438.79438 0 193500 -438.79438 -438.79438 -0.092779961 -0.15231292 -0.0099956311 -0.11603133 -438.79438 0 193591 -438.79438 -438.79438 -0.0099790532 -0.006720553 -0.0089841735 -0.014232433 -438.79438 0 Loop time of 0.286968 on 1 procs for 507 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 = -438.792294592 -438.794381053 -438.794381053 Force two-norm initial, final = 1.49663 2.50408e-05 Force max component initial, final = 1.35122 1.75188e-05 Final line search alpha, max atom move = 1 1.75188e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20732 | 0.20732 | 0.20732 | 0.0 | 72.24 Neigh | 0.034571 | 0.034571 | 0.034571 | 0.0 | 12.05 Comm | 0.012886 | 0.012886 | 0.012886 | 0.0 | 4.49 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.07 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.18 Other | | 0.03147 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 123 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 : 193591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193591 -438.67811 -438.67811 -122.26882 -978.61041 -14.365919 626.16986 -438.67811 0 193600 -438.68013 -438.68013 -79.23817 -78.796138 -129.61951 -29.29886 -438.68013 0 193700 -438.68063 -438.68063 -14.821998 1.494329 -20.44444 -25.515883 -438.68063 0 193800 -438.68065 -438.68065 -1.9549152 -3.9936861 -0.53125089 -1.3398087 -438.68065 0 193900 -438.68065 -438.68065 0.056322927 0.072763631 0.016114248 0.080090903 -438.68065 0 194000 -438.68065 -438.68065 0.0058316995 -0.0044313903 -0.0033488045 0.025275293 -438.68065 0 194100 -438.68065 -438.68065 0.00089006539 0.00060531781 -0.00034142132 0.0024062997 -438.68065 0 194200 -438.68065 -438.68065 2.7747674e-05 3.3847874e-05 2.5162826e-05 2.4232321e-05 -438.68065 0 194300 -438.68065 -438.68065 1.9773751e-07 2.3803508e-07 2.8248613e-07 7.2691312e-08 -438.68065 0 194400 -438.68065 -438.68065 -5.2447708e-08 -8.6879817e-08 -3.4700344e-08 -3.5762964e-08 -438.68065 0 194495 -438.68065 -438.68065 5.4237372e-11 -1.0644076e-10 -7.4721236e-10 1.0163652e-09 -438.68065 0 Loop time of 0.672192 on 1 procs for 904 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 = -438.678106794 -438.680651283 -438.680651283 Force two-norm initial, final = 1.44103 2.007e-12 Force max component initial, final = 1.20525 1.25097e-12 Final line search alpha, max atom move = 1 1.25097e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41486 | 0.41486 | 0.41486 | 0.0 | 61.72 Neigh | 0.080512 | 0.080512 | 0.080512 | 0.0 | 11.98 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 2.87 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.04 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.13 Other | | 0.1564 | | | 23.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 194495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194495 -438.57892 -438.57892 43.136834 -660.50482 17.224039 772.69128 -438.57892 0 194500 -438.58017 -438.58017 -941.28398 -799.18063 -889.8582 -1134.8131 -438.58017 0 194600 -438.58196 -438.58196 -139.11163 -132.42893 -137.38281 -147.52315 -438.58196 0 194700 -438.58202 -438.58202 2.6927429 2.5449259 4.4974603 1.0358425 -438.58202 0 194800 -438.58202 -438.58202 -0.097501608 -0.19375213 -0.70528173 0.60652903 -438.58202 0 194900 -438.58202 -438.58202 -0.24257828 -0.0052487596 -0.79615483 0.073668753 -438.58202 0 195000 -438.58202 -438.58202 0.0005450369 -0.022808508 0.015391276 0.0090523431 -438.58202 0 195100 -438.58202 -438.58202 -9.5442987e-06 6.6098715e-06 -2.4434538e-05 -1.0808229e-05 -438.58202 0 195200 -438.58202 -438.58202 -3.5298827e-07 -4.1557733e-07 -3.3164753e-07 -3.1173996e-07 -438.58202 0 Loop time of 0.736679 on 1 procs for 705 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 = -438.578915666 -438.582023834 -438.582023834 Force two-norm initial, final = 1.26995 7.71278e-10 Force max component initial, final = 0.951585 5.12167e-10 Final line search alpha, max atom move = 1 5.12167e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50947 | 0.50947 | 0.50947 | 0.0 | 69.16 Neigh | 0.041143 | 0.041143 | 0.041143 | 0.0 | 5.58 Comm | 0.14268 | 0.14268 | 0.14268 | 0.0 | 19.37 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.0425 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 195200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195200 -438.49893 -438.49893 153.27294 -409.75009 44.378828 825.19008 -438.49893 0 195300 -438.50208 -438.50208 -7.7775707 -18.418404 -3.9312258 -0.98308261 -438.50208 0 195400 -438.50214 -438.50214 13.031933 18.657629 8.5877312 11.850439 -438.50214 0 195500 -438.50215 -438.50215 -1.8037827 1.2231191 -3.8025979 -2.8318692 -438.50215 0 195600 -438.50216 -438.50216 -1.2524559 -0.57541083 -2.665753 -0.51620389 -438.50216 0 195700 -438.50216 -438.50216 0.020573745 0.03675441 -0.033453989 0.058420813 -438.50216 0 195766 -438.50216 -438.50216 0.038343268 0.035627117 0.058859555 0.020543132 -438.50216 0 Loop time of 0.493314 on 1 procs for 566 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 = -438.498933583 -438.502155317 -438.502155317 Force two-norm initial, final = 1.15896 9.06629e-05 Force max component initial, final = 1.01629 7.24887e-05 Final line search alpha, max atom move = 1 7.24887e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38712 | 0.38712 | 0.38712 | 0.0 | 78.47 Neigh | 0.048189 | 0.048189 | 0.048189 | 0.0 | 9.77 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 3.53 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.14 Other | | 0.03975 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 195766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195766 -438.43787 -438.43787 200.02566 -253.66271 60.024579 793.7151 -438.43787 0 195800 -438.44055 -438.44055 1.9032482 12.648601 -5.6089916 -1.3298648 -438.44055 0 195900 -438.44069 -438.44069 -0.7529488 -7.7371774 -12.866429 18.34476 -438.44069 0 196000 -438.44072 -438.44072 -2.4168322 -4.3803715 -4.6846931 1.814568 -438.44072 0 196100 -438.44072 -438.44072 0.69770091 0.94534759 0.40987223 0.73788291 -438.44072 0 196200 -438.44072 -438.44072 -0.066246806 -0.028990227 0.093713463 -0.26346365 -438.44072 0 196300 -438.44072 -438.44072 -0.059726467 -0.14950388 -0.091121543 0.061446019 -438.44072 0 196400 -438.44072 -438.44072 -0.036203538 -0.017640257 0.0126617 -0.10363206 -438.44072 0 196500 -438.44072 -438.44072 0.27164847 0.51819696 0.026570485 0.27017795 -438.44072 0 196600 -438.44072 -438.44072 0.032852274 0.036742278 0.036740918 0.025073625 -438.44072 0 196700 -438.44072 -438.44072 0.036261602 0.042719981 0.042753425 0.023311401 -438.44072 0 196800 -438.44072 -438.44072 0.0058825056 -0.0003838918 -0.0038196041 0.021851013 -438.44072 0 196900 -438.44072 -438.44072 -3.6053548e-06 4.3215597e-05 -1.5257655e-05 -3.8774006e-05 -438.44072 0 197000 -438.44072 -438.44072 1.4077882e-06 6.6981697e-07 3.1893446e-06 3.6420301e-07 -438.44072 0 197100 -438.44072 -438.44072 6.5726071e-08 -1.3876711e-07 3.4782331e-07 -1.1877988e-08 -438.44072 0 197200 -438.44072 -438.44072 7.0468723e-09 2.5241121e-09 5.4227377e-09 1.3193767e-08 -438.44072 0 197300 -438.44072 -438.44072 -1.8555417e-09 -1.4868726e-09 -1.9351661e-09 -2.1445865e-09 -438.44072 0 197391 -438.44072 -438.44072 -4.4117068e-10 2.5855834e-09 2.0803296e-09 -5.9894251e-09 -438.44072 0 Loop time of 2.03775 on 1 procs for 1625 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 = -438.437869924 -438.440724216 -438.440724216 Force two-norm initial, final = 1.05294 8.56253e-12 Force max component initial, final = 0.977637 7.37568e-12 Final line search alpha, max atom move = 1 7.37568e-12 Iterations, force evaluations = 1625 3250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8578 | 1.8578 | 1.8578 | 0.0 | 91.17 Neigh | 0.040958 | 0.040958 | 0.040958 | 0.0 | 2.01 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 1.71 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.02 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.09 Other | | 0.1019 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 168 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 : 197391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197391 -438.39359 -438.39359 216.29018 -129.39442 64.453913 713.81103 -438.39359 0 197400 -438.39526 -438.39526 87.219478 -35.921441 84.341041 213.23883 -438.39526 0 197500 -438.3958 -438.3958 -8.1549144 -15.684474 -2.341072 -6.4391976 -438.3958 0 197600 -438.39584 -438.39584 -0.92883115 -0.39207812 -1.1590841 -1.2353312 -438.39584 0 197700 -438.39585 -438.39585 -0.83438761 -0.79920165 -0.75085696 -0.95310421 -438.39585 0 197800 -438.39585 -438.39585 -0.059168263 -0.051383285 -0.027450865 -0.098670639 -438.39585 0 197900 -438.39585 -438.39585 -0.042804302 0.021301089 -0.065006056 -0.08470794 -438.39585 0 198000 -438.39585 -438.39585 -0.018496192 -0.035828274 0.011235271 -0.030895573 -438.39585 0 198100 -438.39585 -438.39585 0.0075833477 0.098027282 -0.035393939 -0.0398833 -438.39585 0 198200 -438.39585 -438.39585 0.016256474 -0.038941553 0.023929656 0.063781319 -438.39585 0 198234 -438.39585 -438.39585 0.012555464 0.012365885 0.023925558 0.0013749504 -438.39585 0 Loop time of 0.463154 on 1 procs for 843 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 = -438.393588094 -438.395850705 -438.395850705 Force two-norm initial, final = 0.919917 3.56911e-05 Force max component initial, final = 0.879339 2.94764e-05 Final line search alpha, max atom move = 1 2.94764e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35499 | 0.35499 | 0.35499 | 0.0 | 76.65 Neigh | 0.040112 | 0.040112 | 0.040112 | 0.0 | 8.66 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 3.92 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.05 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.18 Other | | 0.04884 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 123 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 : 198234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198234 -438.36347 -438.36347 193.73747 -54.353044 57.353374 578.21207 -438.36347 0 198300 -438.36489 -438.36489 11.434885 7.7437732 5.6553263 20.905557 -438.36489 0 198400 -438.36494 -438.36494 1.9576899 0.95866838 1.9878609 2.9265404 -438.36494 0 198500 -438.36495 -438.36495 -10.056352 -8.6483015 -7.6606591 -13.860095 -438.36495 0 198600 -438.36495 -438.36495 -0.17614085 -0.21722348 -0.10055286 -0.21064622 -438.36495 0 198700 -438.36495 -438.36495 -0.058672275 -0.075220986 -0.04731588 -0.05347996 -438.36495 0 198800 -438.36495 -438.36495 -0.0010663654 -0.0039376726 0.005862981 -0.0051244046 -438.36495 0 198852 -438.36495 -438.36495 -0.021043134 -0.025564457 -0.025805411 -0.011759535 -438.36495 0 Loop time of 0.33017 on 1 procs for 618 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 = -438.363470515 -438.364953296 -438.364953296 Force two-norm initial, final = 0.738096 4.75673e-05 Force max component initial, final = 0.712396 3.17971e-05 Final line search alpha, max atom move = 1 3.17971e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23927 | 0.23927 | 0.23927 | 0.0 | 72.47 Neigh | 0.042413 | 0.042413 | 0.042413 | 0.0 | 12.85 Comm | 0.01368 | 0.01368 | 0.01368 | 0.0 | 4.14 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.05 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.18 Other | | 0.03406 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 198852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198852 -438.34479 -438.34479 147.10128 -15.315066 44.632225 411.98667 -438.34479 0 198900 -438.3455 -438.3455 -0.97484906 -1.6685224 -17.295523 16.039498 -438.3455 0 199000 -438.34555 -438.34555 -4.6226037 -2.7580245 -6.0709636 -5.0388232 -438.34555 0 199100 -438.34556 -438.34556 -0.56387605 -1.1806766 -0.075635057 -0.43531652 -438.34556 0 199200 -438.34556 -438.34556 -0.10327063 -0.17783139 -0.0043500052 -0.1276305 -438.34556 0 199300 -438.34556 -438.34556 0.0057252834 0.012894721 0.0068373107 -0.0025561815 -438.34556 0 199400 -438.34556 -438.34556 -0.0041580884 0.012657991 -0.009025534 -0.016106722 -438.34556 0 199500 -438.34556 -438.34556 0.00082054099 0.00055305254 0.0010186786 0.00088989184 -438.34556 0 199600 -438.34556 -438.34556 -8.5819574e-05 -0.00057529271 -0.00051072488 0.00082855887 -438.34556 0 199648 -438.34556 -438.34556 -1.5241582e-06 -2.0953139e-08 -2.1831224e-06 -2.3683991e-06 -438.34556 0 Loop time of 0.528046 on 1 procs for 796 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 = -438.344788588 -438.34555567 -438.34555567 Force two-norm initial, final = 0.525032 7.57314e-09 Force max component initial, final = 0.507657 3.4709e-09 Final line search alpha, max atom move = 1 3.4709e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39164 | 0.39164 | 0.39164 | 0.0 | 74.17 Neigh | 0.036415 | 0.036415 | 0.036415 | 0.0 | 6.90 Comm | 0.030674 | 0.030674 | 0.030674 | 0.0 | 5.81 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.05 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.15 Other | | 0.06828 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 199648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199648 -438.33548 -438.33548 88.848621 4.9946844 28.391785 233.1594 -438.33548 0 199700 -438.33575 -438.33575 -8.7736838 -14.756404 1.8830701 -13.447717 -438.33575 0 199800 -438.33576 -438.33576 -0.48062107 -0.92273473 -0.37059002 -0.14853847 -438.33576 0 199900 -438.33576 -438.33576 -0.19876414 -0.38283859 -0.42318623 0.20973239 -438.33576 0 200000 -438.33576 -438.33576 -0.0094409611 0.02820594 -0.0060305384 -0.050498285 -438.33576 0 200100 -438.33576 -438.33576 0.005164161 0.012803606 0.020331578 -0.017642701 -438.33576 0 200200 -438.33576 -438.33576 0.0069192667 0.019161839 0.00022024148 0.0013757196 -438.33576 0 200259 -438.33576 -438.33576 -0.0026536936 0.0026333494 -0.0076001094 -0.0029943207 -438.33576 0 Loop time of 0.38246 on 1 procs for 611 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 = -438.335484347 -438.335762179 -438.335762179 Force two-norm initial, final = 0.298554 1.09177e-05 Force max component initial, final = 0.287329 9.36632e-06 Final line search alpha, max atom move = 1 9.36632e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24212 | 0.24212 | 0.24212 | 0.0 | 63.30 Neigh | 0.067342 | 0.067342 | 0.067342 | 0.0 | 17.61 Comm | 0.013218 | 0.013218 | 0.013218 | 0.0 | 3.46 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.05 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.16 Other | | 0.05901 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 200259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200259 -438.3343 -438.3343 14.530955 2.4725388 4.7774517 36.342875 -438.3343 0 200300 -438.33436 -438.33436 -3.1619025 5.587588 -6.6379958 -8.4352996 -438.33436 0 200400 -438.33436 -438.33436 4.5209719 7.0607739 2.8140951 3.6880468 -438.33436 0 200500 -438.33436 -438.33436 0.027309533 -0.0069640669 -0.17954709 0.26843976 -438.33436 0 200600 -438.33436 -438.33436 -0.13041941 -0.12342043 -0.036781958 -0.23105585 -438.33436 0 200700 -438.33436 -438.33436 -0.00021271623 0.00071742948 -0.00081270612 -0.00054287205 -438.33436 0 200800 -438.33436 -438.33436 -1.33611e-06 3.3885645e-06 -2.1127169e-06 -5.2841775e-06 -438.33436 0 200900 -438.33436 -438.33436 -1.2448215e-06 -1.4073847e-06 -8.1196416e-07 -1.5151155e-06 -438.33436 0 201000 -438.33436 -438.33436 -5.4416766e-08 -1.0122543e-07 7.9981407e-09 -7.0023013e-08 -438.33436 0 201100 -438.33436 -438.33436 -3.580401e-09 -2.1223373e-09 -1.2818775e-08 4.1999094e-09 -438.33436 0 201200 -438.33436 -438.33436 -1.9564844e-09 -1.8717777e-09 -3.4695779e-09 -5.2809773e-10 -438.33436 0 201298 -438.33436 -438.33436 -7.7851704e-10 -1.1981522e-09 -2.0744367e-09 9.370378e-10 -438.33436 0 Loop time of 0.558393 on 1 procs for 1039 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 = -438.334297136 -438.334362155 -438.334362155 Force two-norm initial, final = 0.0573794 3.40603e-12 Force max component initial, final = 0.0447889 2.55655e-12 Final line search alpha, max atom move = 1 2.55655e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45235 | 0.45235 | 0.45235 | 0.0 | 81.01 Neigh | 0.016047 | 0.016047 | 0.016047 | 0.0 | 2.87 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 4.16 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.06 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.18 Other | | 0.06544 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 56 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 : 201298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201298 -438.34098 -438.34098 -62.637082 -5.5070457 -20.318774 -162.08543 -438.34098 0 201300 -438.34099 -438.34099 -30.331587 -35.386258 -39.434703 -16.173801 -438.34099 0 201400 -438.34114 -438.34114 -5.731081 -7.5283135 -7.2623842 -2.4025454 -438.34114 0 201500 -438.34114 -438.34114 1.7974931 1.2054756 2.0332835 2.1537201 -438.34114 0 201600 -438.34115 -438.34115 0.30168155 -0.49180178 1.3847625 0.012083882 -438.34115 0 201700 -438.34115 -438.34115 -0.009676863 0.027679094 0.038128324 -0.094838007 -438.34115 0 201800 -438.34115 -438.34115 -0.12543375 -0.10192218 -0.10086708 -0.17351199 -438.34115 0 201900 -438.34115 -438.34115 -0.090375388 -0.10823315 -0.090900167 -0.071992851 -438.34115 0 202000 -438.34115 -438.34115 0.003727932 0.0024890679 0.0081017727 0.00059295551 -438.34115 0 202100 -438.34115 -438.34115 -0.0028159581 -0.0032867847 -0.0022044614 -0.0029566281 -438.34115 0 202200 -438.34115 -438.34115 -9.4371054e-07 -2.879886e-06 -5.6665931e-06 5.7153476e-06 -438.34115 0 202270 -438.34115 -438.34115 -7.8828118e-07 -9.0293369e-07 -5.5794771e-07 -9.0396215e-07 -438.34115 0 Loop time of 1.00099 on 1 procs for 972 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 = -438.340979411 -438.341145103 -438.341145103 Force two-norm initial, final = 0.208836 1.97009e-09 Force max component initial, final = 0.199755 1.11406e-09 Final line search alpha, max atom move = 1 1.11406e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58061 | 0.58061 | 0.58061 | 0.0 | 58.00 Neigh | 0.33022 | 0.33022 | 0.33022 | 0.0 | 32.99 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 2.21 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.03 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.11 Other | | 0.06666 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 202270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202270 -438.35647 -438.35647 -122.29132 7.7413925 -37.519849 -337.0955 -438.35647 0 202300 -438.35696 -438.35696 -1.7442094 -5.7456452 -10.792271 11.305288 -438.35696 0 202400 -438.35701 -438.35701 -1.4176788 -3.2816176 -0.56445655 -0.40696234 -438.35701 0 202500 -438.35701 -438.35701 1.6586627 2.2564014 0.95326109 1.7663258 -438.35701 0 202600 -438.35701 -438.35701 0.0065582023 -0.10528198 0.094098469 0.030858113 -438.35701 0 202700 -438.35701 -438.35701 -0.013844674 0.0058987546 -0.0034693139 -0.043963463 -438.35701 0 202800 -438.35701 -438.35701 -7.8139249e-06 2.2195632e-06 1.3691351e-05 -3.9352689e-05 -438.35701 0 202900 -438.35701 -438.35701 1.2302296e-07 -1.6438512e-06 3.1881951e-06 -1.175275e-06 -438.35701 0 202962 -438.35701 -438.35701 -7.7754425e-09 2.7853785e-08 -9.2953577e-08 4.1773465e-08 -438.35701 0 Loop time of 0.347865 on 1 procs for 692 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 = -438.35646614 -438.357014349 -438.357014349 Force two-norm initial, final = 0.429618 2.0918e-10 Force max component initial, final = 0.415423 1.14544e-10 Final line search alpha, max atom move = 1 1.14544e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26547 | 0.26547 | 0.26547 | 0.0 | 76.32 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 7.49 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 4.16 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.09 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.18 Other | | 0.04096 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 104 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 : 202962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202962 -438.38253 -438.38253 -165.82307 42.138252 -48.634152 -490.9733 -438.38253 0 203000 -438.38359 -438.38359 18.060229 10.636143 30.384036 13.160509 -438.38359 0 203100 -438.38366 -438.38366 6.0197388 29.633711 30.418775 -41.993269 -438.38366 0 203200 -438.38368 -438.38368 0.29532009 0.049670259 1.1190067 -0.28271664 -438.38368 0 203300 -438.38368 -438.38368 -0.17127899 0.60718583 -2.2839005 1.1628777 -438.38368 0 203400 -438.38368 -438.38368 -0.11978208 -0.11199438 -0.16374218 -0.083609695 -438.38368 0 203500 -438.38368 -438.38368 -0.10887427 -0.0033406171 -0.22972846 -0.09355373 -438.38368 0 203600 -438.38368 -438.38368 -0.070213435 -0.070121458 -0.071935076 -0.068583771 -438.38368 0 203700 -438.38368 -438.38368 0.05467652 -0.035986593 0.32953426 -0.12951811 -438.38368 0 203800 -438.38368 -438.38368 0.0025192211 0.0065957412 -0.014681429 0.015643351 -438.38368 0 203876 -438.38368 -438.38368 0.0038349377 0.0048819082 0.0053077971 0.0013151078 -438.38368 0 Loop time of 0.734958 on 1 procs for 914 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 = -438.382526434 -438.38367781 -438.38367781 Force two-norm initial, final = 0.626145 9.30505e-06 Force max component initial, final = 0.605007 6.53998e-06 Final line search alpha, max atom move = 1 6.53998e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6184 | 0.6184 | 0.6184 | 0.0 | 84.14 Neigh | 0.032838 | 0.032838 | 0.032838 | 0.0 | 4.47 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 2.49 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.12 Other | | 0.06439 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 203876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203876 -438.42153 -438.42153 -189.29299 106.56632 -55.541047 -618.90426 -438.42153 0 203900 -438.4232 -438.4232 -4.8304164 6.9918007 -0.23348233 -21.249567 -438.4232 0 204000 -438.42338 -438.42338 -1.7953098 -2.1310505 -4.9307884 1.6759096 -438.42338 0 204100 -438.4234 -438.4234 -0.046426872 -0.11814741 0.057085514 -0.078218719 -438.4234 0 204200 -438.4234 -438.4234 0.14797927 0.10732299 0.075612938 0.26100189 -438.4234 0 204300 -438.4234 -438.4234 6.777711e-05 0.00052409214 -9.736169e-05 -0.00022339912 -438.4234 0 204400 -438.4234 -438.4234 -4.0615791e-05 0.00050793111 -0.00023342051 -0.00039635797 -438.4234 0 204500 -438.4234 -438.4234 -2.2399308e-07 -1.0573592e-06 6.6174892e-07 -2.7636893e-07 -438.4234 0 204501 -438.4234 -438.4234 2.9698803e-06 2.0515624e-06 3.9129262e-06 2.9451523e-06 -438.4234 0 Loop time of 0.400114 on 1 procs for 625 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 = -438.42153232 -438.423395785 -438.423395785 Force two-norm initial, final = 0.796107 6.58513e-09 Force max component initial, final = 0.762566 4.82073e-09 Final line search alpha, max atom move = 1 4.82073e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30668 | 0.30668 | 0.30668 | 0.0 | 76.65 Neigh | 0.037723 | 0.037723 | 0.037723 | 0.0 | 9.43 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 3.91 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.07 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.16 Other | | 0.03913 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 137 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 : 204501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204501 -438.47637 -438.47637 -178.10821 217.8351 -53.393644 -698.76608 -438.47637 0 204600 -438.47878 -438.47878 -5.5985535 -2.534697 -9.5424116 -4.718552 -438.47878 0 204700 -438.47883 -438.47883 7.2952302 11.430928 1.4690283 8.9857348 -438.47883 0 204800 -438.47883 -438.47883 -0.339783 0.14075173 -0.12635079 -1.0337499 -438.47883 0 204900 -438.47883 -438.47883 -0.025575073 -0.095742556 0.0095216741 0.0094956623 -438.47883 0 205000 -438.47883 -438.47883 -0.0061619769 -0.012779344 0.00095541783 -0.0066620044 -438.47883 0 205100 -438.47883 -438.47883 -0.037059534 -0.014572874 -0.049106985 -0.047498744 -438.47883 0 205200 -438.47883 -438.47883 -0.0081111259 0.0005934855 -0.028330003 0.0034031402 -438.47883 0 205300 -438.47883 -438.47883 2.9650887e-05 0.00012429796 0.00010558145 -0.00014092675 -438.47883 0 205373 -438.47883 -438.47883 -6.2615139e-07 3.4176464e-06 -6.4224694e-07 -4.6538536e-06 -438.47883 0 Loop time of 0.665272 on 1 procs for 872 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 = -438.476374943 -438.478827908 -438.478827908 Force two-norm initial, final = 0.924599 1.33127e-08 Force max component initial, final = 0.860847 5.73443e-09 Final line search alpha, max atom move = 1 5.73443e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53411 | 0.53411 | 0.53411 | 0.0 | 80.28 Neigh | 0.042817 | 0.042817 | 0.042817 | 0.0 | 6.44 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 2.99 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.05 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.12 Other | | 0.06731 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 161 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 : 205373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205373 -438.54935 -438.54935 -136.24834 364.60206 -41.127695 -732.21939 -438.54935 0 205400 -438.55185 -438.55185 -108.01041 -101.71824 -70.463262 -151.84972 -438.55185 0 205500 -438.55217 -438.55217 -24.454857 23.416252 -37.865396 -58.915428 -438.55217 0 205600 -438.55218 -438.55218 -0.93495918 -1.2967679 -0.40600848 -1.1021011 -438.55218 0 205700 -438.55218 -438.55218 0.69584618 0.46241939 1.7987154 -0.17359624 -438.55218 0 205800 -438.55218 -438.55218 -0.22041397 -0.2547229 -0.32112242 -0.085396593 -438.55218 0 205900 -438.55218 -438.55218 0.029559339 -0.0040568267 -0.001054009 0.093788852 -438.55218 0 206000 -438.55218 -438.55218 0.034035811 0.067890112 0.026566406 0.0076509142 -438.55218 0 206100 -438.55218 -438.55218 0.014056713 0.046120903 -0.017929852 0.013979087 -438.55218 0 206200 -438.55218 -438.55218 0.002603882 0.0081738167 0.0012191127 -0.0015812834 -438.55218 0 206300 -438.55218 -438.55218 0.0066313476 0.0035909587 0.016159535 0.00014354875 -438.55218 0 206400 -438.55218 -438.55218 0.0033950775 0.0052850675 0.0013797166 0.0035204483 -438.55218 0 206500 -438.55218 -438.55218 -2.2210526e-06 -1.0113281e-05 -1.2710075e-05 1.6160198e-05 -438.55218 0 206600 -438.55218 -438.55218 1.9514817e-07 2.8961347e-07 1.7689023e-07 1.1894082e-07 -438.55218 0 206633 -438.55218 -438.55218 -9.5212688e-09 -9.4426844e-09 -2.1157123e-09 -1.700541e-08 -438.55218 0 Loop time of 1.61622 on 1 procs for 1260 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.549353601 -438.552183412 -438.552183412 Force two-norm initial, final = 1.0284 2.71567e-11 Force max component initial, final = 0.901933 2.09528e-11 Final line search alpha, max atom move = 1 2.09528e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 73.65 Neigh | 0.16095 | 0.16095 | 0.16095 | 0.0 | 9.96 Comm | 0.046399 | 0.046399 | 0.046399 | 0.0 | 2.87 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.03 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.09 Other | | 0.2166 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 172 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 : 206633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206633 -438.64164 -438.64164 -57.826347 562.31466 -19.552959 -716.24075 -438.64164 0 206700 -438.64443 -438.64443 -12.466659 -20.415642 -28.632926 11.648591 -438.64443 0 206800 -438.64454 -438.64454 12.43612 5.1336921 12.128446 20.046222 -438.64454 0 206900 -438.64456 -438.64456 0.015036918 -0.045167316 -0.25260581 0.34288388 -438.64456 0 207000 -438.64456 -438.64456 0.070223564 0.093973882 0.14558631 -0.028889498 -438.64456 0 207100 -438.64456 -438.64456 0.033685781 0.073068475 -0.053126604 0.081115472 -438.64456 0 207182 -438.64456 -438.64456 0.035057981 -0.00076643853 0.052127003 0.053813377 -438.64456 0 Loop time of 0.454592 on 1 procs for 549 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 = -438.641638143 -438.644563818 -438.644563818 Force two-norm initial, final = 1.13802 0.000133272 Force max component initial, final = 0.88214 6.63048e-05 Final line search alpha, max atom move = 1 6.63048e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28219 | 0.28219 | 0.28219 | 0.0 | 62.08 Neigh | 0.12491 | 0.12491 | 0.12491 | 0.0 | 27.48 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 2.86 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.11 Other | | 0.03383 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 207182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207182 -438.75149 -438.75149 88.223052 869.31364 12.279836 -616.92432 -438.75149 0 207200 -438.75376 -438.75376 -13.204898 -15.037314 -16.074613 -8.502766 -438.75376 0 207300 -438.75402 -438.75402 10.283759 12.004403 -2.1703512 21.017226 -438.75402 0 207400 -438.75404 -438.75404 8.8808209 14.214806 7.7700701 4.6575866 -438.75404 0 207500 -438.75404 -438.75404 -0.11023057 0.023916052 -0.11078796 -0.2438198 -438.75404 0 207600 -438.75404 -438.75404 -0.3387023 -0.11014522 -0.2286702 -0.67729147 -438.75404 0 207700 -438.75404 -438.75404 0.010366572 0.018686138 0.003381376 0.0090322019 -438.75404 0 207800 -438.75404 -438.75404 0.0041344032 0.0041786795 0.0084516443 -0.00022711431 -438.75404 0 207900 -438.75404 -438.75404 0.0013929581 0.001247872 0.00056705509 0.0023639474 -438.75404 0 207913 -438.75404 -438.75404 -0.00023704811 -0.00052633911 -0.0016821031 0.0014972978 -438.75404 0 Loop time of 0.396772 on 1 procs for 731 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 = -438.751485268 -438.754042493 -438.754042493 Force two-norm initial, final = 1.32257 2.8525e-06 Force max component initial, final = 1.07058 2.07221e-06 Final line search alpha, max atom move = 1 2.07221e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28728 | 0.28728 | 0.28728 | 0.0 | 72.41 Neigh | 0.041095 | 0.041095 | 0.041095 | 0.0 | 10.36 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 4.87 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.08 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.18 Other | | 0.04805 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 207913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207913 -438.87021 -438.87021 185.44643 1067.9895 11.673142 -523.32337 -438.87021 0 208000 -438.87237 -438.87237 2.6624758 2.62262 0.79801526 4.5667921 -438.87237 0 208100 -438.87243 -438.87243 0.57880612 0.86211442 0.6900247 0.18427924 -438.87243 0 208200 -438.87243 -438.87243 1.0010357 0.3371429 1.4153598 1.2506042 -438.87243 0 208300 -438.87243 -438.87243 0.012640818 0.022430991 -0.014252324 0.029743786 -438.87243 0 208400 -438.87243 -438.87243 -0.017144616 -0.040519794 0.017052313 -0.027966368 -438.87243 0 208500 -438.87243 -438.87243 -0.02379958 -0.019244999 -0.052536873 0.00038313177 -438.87243 0 208600 -438.87243 -438.87243 -0.0077831345 -0.011330403 -0.0017416492 -0.010277351 -438.87243 0 208700 -438.87243 -438.87243 0.010425039 0.012911874 0.0080521762 0.010311065 -438.87243 0 208800 -438.87243 -438.87243 0.00023074286 0.002353635 -0.0032704704 0.0016090641 -438.87243 0 208900 -438.87243 -438.87243 -0.0001326667 0.00037085386 0.0017324345 -0.0025012884 -438.87243 0 208910 -438.87243 -438.87243 6.7275367e-06 -9.0816009e-05 0.00021921552 -0.0001082169 -438.87243 0 Loop time of 1.19347 on 1 procs for 997 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.870211021 -438.87243448 -438.87243448 Force two-norm initial, final = 1.47028 1.38918e-06 Force max component initial, final = 1.31528 2.96612e-07 Final line search alpha, max atom move = 1 2.96612e-07 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93422 | 0.93422 | 0.93422 | 0.0 | 78.28 Neigh | 0.037292 | 0.037292 | 0.037292 | 0.0 | 3.12 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 8.51 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.03 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.09 Other | | 0.119 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 208910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208910 -438.98082 -438.98082 96.912453 872.86106 -38.329212 -543.79449 -438.98082 0 209000 -438.98314 -438.98314 -50.382413 -30.142418 -74.001386 -47.003434 -438.98314 0 209100 -438.9832 -438.9832 0.63244337 -1.2521427 1.6225345 1.5269384 -438.9832 0 209200 -438.9832 -438.9832 -0.36653934 -0.19031557 -0.36671762 -0.54258482 -438.9832 0 209300 -438.9832 -438.9832 -0.86718628 -0.42350389 -1.1753591 -1.0026958 -438.9832 0 209400 -438.9832 -438.9832 -0.074687489 -0.067968201 0.048511916 -0.20460618 -438.9832 0 209500 -438.9832 -438.9832 -0.0077070322 -0.011499569 0.077666658 -0.089288185 -438.9832 0 209600 -438.9832 -438.9832 0.16682555 0.22527427 0.13321052 0.14199187 -438.9832 0 209700 -438.9832 -438.9832 -0.030589738 -0.057449297 -0.029032299 -0.0052876174 -438.9832 0 209800 -438.9832 -438.9832 -0.010946251 -0.013765828 -0.021166587 0.0020936626 -438.9832 0 209900 -438.9832 -438.9832 -0.00057206417 -0.014111599 0.0071533485 0.0052420584 -438.9832 0 209945 -438.9832 -438.9832 0.00022709217 0.004168607 0.014439349 -0.017926679 -438.9832 0 Loop time of 1.3462 on 1 procs for 1035 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.980821548 -438.983201023 -438.983201023 Force two-norm initial, final = 1.27504 3.3201e-05 Force max component initial, final = 1.07508 2.20939e-05 Final line search alpha, max atom move = 1 2.20939e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 74.55 Neigh | 0.069172 | 0.069172 | 0.069172 | 0.0 | 5.14 Comm | 0.057501 | 0.057501 | 0.057501 | 0.0 | 4.27 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.07 Other | | 0.2146 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 209945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209945 -439.07141 -439.07141 -268.93556 41.462136 -73.998049 -774.27077 -439.07141 0 210000 -439.07639 -439.07639 -59.512284 -66.983688 -87.160729 -24.392434 -439.07639 0 210100 -439.07658 -439.07658 0.77389524 1.3612751 0.94925317 0.011157419 -439.07658 0 210200 -439.07659 -439.07659 -0.85855956 -0.82745526 -1.4117661 -0.33645729 -439.07659 0 210300 -439.0766 -439.0766 -0.18179206 -0.015634648 -0.53307051 0.0033289744 -439.0766 0 210400 -439.0766 -439.0766 0.018388208 0.074443539 -0.014544025 -0.0047348902 -439.0766 0 210500 -439.0766 -439.0766 0.024005154 0.043165456 0.039269569 -0.010419563 -439.0766 0 210600 -439.0766 -439.0766 0.00042225974 0.010522588 -0.013050237 0.0037944286 -439.0766 0 210700 -439.0766 -439.0766 0.00037247903 -0.0021931458 0.001730195 0.0015803879 -439.0766 0 210800 -439.0766 -439.0766 1.2941725e-06 -4.5966567e-05 2.6688347e-05 2.3160738e-05 -439.0766 0 210900 -439.0766 -439.0766 1.2147999e-09 1.902867e-08 -8.0073491e-09 -7.3769213e-09 -439.0766 0 211000 -439.0766 -439.0766 4.3975582e-09 1.9148581e-09 3.5923143e-09 7.6855024e-09 -439.0766 0 211100 -439.0766 -439.0766 1.4856953e-09 -3.9984048e-10 2.3832156e-09 2.4737109e-09 -439.0766 0 211144 -439.0766 -439.0766 -4.8097568e-09 -4.2496157e-09 -6.1234392e-09 -4.0562155e-09 -439.0766 0 Loop time of 1.70407 on 1 procs for 1199 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 = -439.071414073 -439.076598954 -439.076598954 Force two-norm initial, final = 0.988048 1.07521e-11 Force max component initial, final = 0.953697 7.54094e-12 Final line search alpha, max atom move = 1 7.54094e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 85.16 Neigh | 0.043772 | 0.043772 | 0.043772 | 0.0 | 2.57 Comm | 0.041922 | 0.041922 | 0.041922 | 0.0 | 2.46 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.07 Other | | 0.1657 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 168 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 : 211144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211144 -439.15091 -439.15091 -714.56677 -1009.4356 -53.113558 -1081.1512 -439.15091 0 211200 -439.16071 -439.16071 -111.63532 -112.38114 -268.53617 46.01135 -439.16071 0 211300 -439.16114 -439.16114 1.5560033 -0.079937586 7.153761 -2.4058135 -439.16114 0 211400 -439.1612 -439.1612 2.2039679 0.7664742 2.2720142 3.5734153 -439.1612 0 211500 -439.1612 -439.1612 -0.25480084 -0.41983295 -0.51518449 0.17061492 -439.1612 0 211600 -439.1612 -439.1612 -1.8803118e-05 -0.00024110463 -0.003516738 0.0037014333 -439.1612 0 211667 -439.1612 -439.1612 -3.7828456e-06 0.00031877384 0.00019887881 -0.00052900118 -439.1612 0 Loop time of 0.598608 on 1 procs for 523 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 = -439.150911003 -439.161199836 -439.161199836 Force two-norm initial, final = 1.85468 8.19498e-07 Force max component initial, final = 1.33141 6.51409e-07 Final line search alpha, max atom move = 1 6.51409e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45217 | 0.45217 | 0.45217 | 0.0 | 75.54 Neigh | 0.065685 | 0.065685 | 0.065685 | 0.0 | 10.97 Comm | 0.029431 | 0.029431 | 0.029431 | 0.0 | 4.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.05063 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 211667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211667 -439.22859 -439.22859 -868.19629 -1476.3932 18.55848 -1146.7541 -439.22859 0 211700 -439.23934 -439.23934 15.18228 193.2003 241.35256 -389.00602 -439.23934 0 211800 -439.24048 -439.24048 -0.44172061 -4.972696 0.59871194 3.0488222 -439.24048 0 211900 -439.24058 -439.24058 0.56163021 0.7915573 0.7649716 0.12836172 -439.24058 0 212000 -439.24058 -439.24058 -2.2629501 -3.0784608 -2.2370235 -1.4733659 -439.24058 0 212100 -439.24058 -439.24058 -0.41519611 -0.80407221 -0.23373981 -0.20777632 -439.24058 0 212200 -439.24058 -439.24058 -0.035563209 -0.10419899 -0.00035513012 -0.0021355127 -439.24058 0 212300 -439.24058 -439.24058 -0.0084590183 -0.0040459724 -0.015172041 -0.0061590417 -439.24058 0 212400 -439.24058 -439.24058 -0.015717581 -0.017015104 -0.012544749 -0.017592889 -439.24058 0 212500 -439.24058 -439.24058 -1.5022463e-06 1.1025295e-05 -2.728974e-05 1.1757705e-05 -439.24058 0 212600 -439.24058 -439.24058 8.2626423e-08 -4.844004e-08 4.3594757e-08 2.5272455e-07 -439.24058 0 212700 -439.24058 -439.24058 -1.5286619e-08 -9.6397028e-09 -1.3695057e-08 -2.2525096e-08 -439.24058 0 212712 -439.24058 -439.24058 1.2079237e-08 1.1660167e-08 1.8279811e-08 6.2977336e-09 -439.24058 0 Loop time of 1.49885 on 1 procs for 1045 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 = -439.228585166 -439.240581173 -439.240581173 Force two-norm initial, final = 2.33115 2.81176e-11 Force max component initial, final = 1.81724 2.2471e-11 Final line search alpha, max atom move = 1 2.2471e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 79.44 Neigh | 0.082818 | 0.082818 | 0.082818 | 0.0 | 5.53 Comm | 0.039635 | 0.039635 | 0.039635 | 0.0 | 2.64 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.02 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.08 Other | | 0.1841 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 197 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 : 212712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212712 -439.29355 -439.29355 -693.83437 -1296.451 122.72367 -907.77576 -439.29355 0 212800 -439.30128 -439.30128 47.855866 43.259114 28.959904 71.348579 -439.30128 0 212900 -439.30146 -439.30146 -0.64379364 -6.2419568 0.74405805 3.5665178 -439.30146 0 213000 -439.30146 -439.30146 -0.11250749 -0.033385406 -0.21559734 -0.088539736 -439.30146 0 213100 -439.30146 -439.30146 0.29334289 0.31241095 0.58508878 -0.017471061 -439.30146 0 213200 -439.30146 -439.30146 0.0803519 0.053855646 0.024495333 0.16270472 -439.30146 0 213300 -439.30146 -439.30146 0.076851105 0.10894585 0.14734033 -0.025732865 -439.30146 0 213400 -439.30146 -439.30146 0.078252773 0.13566211 -0.022190596 0.1212868 -439.30146 0 213500 -439.30146 -439.30146 0.018300315 0.011129522 0.024030903 0.019740519 -439.30146 0 213600 -439.30146 -439.30146 0.011057562 0.0059694112 0.016919559 0.010283716 -439.30146 0 213700 -439.30146 -439.30146 0.0031562267 0.0033722852 0.0072929378 -0.0011965428 -439.30146 0 213800 -439.30146 -439.30146 0.0002572691 0.0006133957 0.0002240913 -6.567971e-05 -439.30146 0 213900 -439.30146 -439.30146 2.728348e-06 1.7402982e-06 3.0968621e-06 3.3478839e-06 -439.30146 0 214000 -439.30146 -439.30146 -1.3975188e-09 -3.1495386e-09 -6.6193395e-11 -9.7682447e-10 -439.30146 0 214029 -439.30146 -439.30146 1.5846005e-09 3.6714614e-09 2.263078e-09 -1.1807378e-09 -439.30146 0 Loop time of 1.12333 on 1 procs for 1317 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.293547124 -439.301462758 -439.301462758 Force two-norm initial, final = 1.97635 5.72677e-12 Force max component initial, final = 1.59489 4.51901e-12 Final line search alpha, max atom move = 1 4.51901e-12 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84237 | 0.84237 | 0.84237 | 0.0 | 74.99 Neigh | 0.046249 | 0.046249 | 0.046249 | 0.0 | 4.12 Comm | 0.04689 | 0.04689 | 0.04689 | 0.0 | 4.17 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.05 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.14 Other | | 0.1858 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 214029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214029 -439.33012 -439.33012 -325.11086 -844.97703 281.05118 -411.40672 -439.33012 0 214100 -439.333 -439.333 2.0812884 -0.027339685 20.024808 -13.753603 -439.333 0 214200 -439.33305 -439.33305 -4.5247192 -1.2154154 -10.568788 -1.7899545 -439.33305 0 214300 -439.33306 -439.33306 1.5465315 2.8998924 -0.69938085 2.4390831 -439.33306 0 214400 -439.33307 -439.33307 -0.020141599 -0.07470644 -0.15620832 0.17048997 -439.33307 0 214500 -439.33307 -439.33307 0.19232317 0.19932435 0.19488958 0.18275558 -439.33307 0 214600 -439.33307 -439.33307 0.026388881 0.049730756 0.051532618 -0.02209673 -439.33307 0 214700 -439.33307 -439.33307 -1.086217e-06 0.00090124592 0.0019896907 -0.0028941953 -439.33307 0 214800 -439.33307 -439.33307 -0.00012808067 -6.9469008e-05 -0.00016802436 -0.00014674863 -439.33307 0 214900 -439.33307 -439.33307 -6.969207e-07 -9.6917607e-07 -4.6331259e-07 -6.5827343e-07 -439.33307 0 215000 -439.33307 -439.33307 1.8075218e-09 -1.4855302e-08 2.6984307e-08 -6.7064395e-09 -439.33307 0 215005 -439.33307 -439.33307 -3.3385701e-09 -8.1661385e-09 9.0410432e-09 -1.0890615e-08 -439.33307 0 Loop time of 0.668675 on 1 procs for 976 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 = -439.330119967 -439.333067373 -439.333067373 Force two-norm initial, final = 1.21938 2.05523e-11 Force max component initial, final = 1.03907 1.33911e-11 Final line search alpha, max atom move = 1 1.33911e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51744 | 0.51744 | 0.51744 | 0.0 | 77.38 Neigh | 0.048 | 0.048 | 0.048 | 0.0 | 7.18 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 3.90 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.06 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.19 Other | | 0.07552 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 215005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215005 -439.33355 -439.33355 82.078233 -352.86921 455.86629 143.23762 -439.33355 0 215100 -439.3346 -439.3346 -22.211085 -17.07637 -33.132922 -16.423963 -439.3346 0 215200 -439.33461 -439.33461 -0.41209996 -2.1843675 1.3612215 -0.41315389 -439.33461 0 215300 -439.33462 -439.33462 2.0483953 0.87988294 0.94662321 4.3186796 -439.33462 0 215400 -439.33462 -439.33462 0.33435162 0.56258492 0.26989009 0.17057984 -439.33462 0 215500 -439.33462 -439.33462 -0.060095182 -0.056526884 -0.034433658 -0.089325002 -439.33462 0 215600 -439.33462 -439.33462 -0.00037354452 9.3623915e-05 -0.00074485671 -0.00046940077 -439.33462 0 215685 -439.33462 -439.33462 8.6765653e-07 8.466871e-07 1.0835586e-06 6.7272385e-07 -439.33462 0 Loop time of 1.96248 on 1 procs for 680 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 = -439.333549375 -439.334620426 -439.334620426 Force two-norm initial, final = 0.739239 1.89017e-09 Force max component initial, final = 0.56048 1.33158e-09 Final line search alpha, max atom move = 1 1.33158e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8644 | 1.8644 | 1.8644 | 0.0 | 95.00 Neigh | 0.03328 | 0.03328 | 0.03328 | 0.0 | 1.70 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 0.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.04 Other | | 0.0466 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 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 : 215685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215685 -439.29404 -439.29404 437.03462 217.34469 499.73455 594.02463 -439.29404 0 215700 -439.29614 -439.29614 -328.58566 -487.00435 -279.69317 -219.05945 -439.29614 0 215800 -439.29646 -439.29646 -9.1437672 -3.8879966 -8.8541087 -14.689196 -439.29646 0 215900 -439.29649 -439.29649 2.1514755 3.1307212 1.3886594 1.935046 -439.29649 0 216000 -439.29649 -439.29649 0.55552687 1.3434895 0.3990064 -0.075915279 -439.29649 0 216100 -439.29649 -439.29649 -0.0057581853 -0.012070406 -0.0038512075 -0.0013529423 -439.29649 0 216200 -439.29649 -439.29649 -0.0018780388 0.00187731 -0.0037593326 -0.0037520939 -439.29649 0 216300 -439.29649 -439.29649 -9.6184467e-05 -5.9908001e-05 -0.00015176995 -7.687545e-05 -439.29649 0 216400 -439.29649 -439.29649 -1.4023675e-07 7.583706e-06 -8.7516816e-06 7.4726538e-07 -439.29649 0 216417 -439.29649 -439.29649 -2.7096853e-07 -2.9457367e-07 -4.4264787e-07 -7.5684031e-08 -439.29649 0 Loop time of 1.13249 on 1 procs for 732 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 = -439.294043131 -439.296485788 -439.296485788 Force two-norm initial, final = 1.01018 2.79795e-09 Force max component initial, final = 0.730376 7.15921e-10 Final line search alpha, max atom move = 1 7.15921e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92505 | 0.92505 | 0.92505 | 0.0 | 81.68 Neigh | 0.13125 | 0.13125 | 0.13125 | 0.0 | 11.59 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 1.40 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.06 Other | | 0.05937 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 138 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 : 216417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216417 -439.2668 -439.2668 421.13339 21.435475 650.14139 591.82332 -439.2668 0 216500 -439.26967 -439.26967 -39.514969 -44.54077 -35.641707 -38.36243 -439.26967 0 216600 -439.26969 -439.26969 -0.91843242 -1.7626591 0.27564723 -1.2682854 -439.26969 0 216700 -439.2697 -439.2697 -1.0047468 -1.3305828 -1.4635434 -0.22011437 -439.2697 0 216800 -439.2697 -439.2697 -0.62863265 -0.44407769 0.11303886 -1.5548591 -439.2697 0 216900 -439.2697 -439.2697 0.48780639 0.270254 0.17972178 1.0134434 -439.2697 0 217000 -439.2697 -439.2697 0.0093164292 -0.18928678 -0.12710032 0.34433638 -439.2697 0 217100 -439.2697 -439.2697 -0.17050082 -0.20002514 -0.19600426 -0.11547307 -439.2697 0 217200 -439.2697 -439.2697 -0.0034382638 -0.012475344 0.005687903 -0.0035273502 -439.2697 0 217300 -439.2697 -439.2697 -1.1580207e-05 2.9863863e-05 -6.6172915e-05 1.5684315e-06 -439.2697 0 217400 -439.2697 -439.2697 -1.6268585e-06 -2.2986872e-06 5.8613206e-06 -8.4432088e-06 -439.2697 0 217446 -439.2697 -439.2697 -1.5309573e-06 -2.0645608e-06 -9.1989374e-07 -1.6084175e-06 -439.2697 0 Loop time of 0.90938 on 1 procs for 1029 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.266803037 -439.269702115 -439.269702115 Force two-norm initial, final = 1.10252 3.45374e-09 Force max component initial, final = 0.799555 2.54053e-09 Final line search alpha, max atom move = 1 2.54053e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76322 | 0.76322 | 0.76322 | 0.0 | 83.93 Neigh | 0.050387 | 0.050387 | 0.050387 | 0.0 | 5.54 Comm | 0.027087 | 0.027087 | 0.027087 | 0.0 | 2.98 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.03 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.12 Other | | 0.06731 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 164 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 : 217446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217446 -439.22196 -439.22196 550.72165 179.33479 731.72372 741.10644 -439.22196 0 217500 -439.22579 -439.22579 -14.987088 -36.242979 -25.614335 16.89605 -439.22579 0 217600 -439.22596 -439.22596 1.4032052 11.677252 -3.4975836 -3.970053 -439.22596 0 217640 -439.22596 -439.22596 4.3279507 2.2102294 8.7319715 2.0416511 -439.22596 0 Loop time of 0.447045 on 1 procs for 194 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.22196289 -439.225962224 -439.225962224 Force two-norm initial, final = 1.32414 0.0113882 Force max component initial, final = 0.911633 0.0107406 Final line search alpha, max atom move = 5.68267e-05 6.10352e-07 Iterations, force evaluations = 194 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29477 | 0.29477 | 0.29477 | 0.0 | 65.94 Neigh | 0.12962 | 0.12962 | 0.12962 | 0.0 | 28.99 Comm | 0.0084677 | 0.0084677 | 0.0084677 | 0.0 | 1.89 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.05 Other | | 0.01393 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 170 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 : 217640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217640 -439.167 -439.167 547.89396 158.18155 735.75123 749.7491 -439.167 0 217700 -439.17085 -439.17085 -25.015672 -30.540065 -7.6964633 -36.810486 -439.17085 0 217800 -439.17099 -439.17099 2.2066956 2.5897729 1.5742766 2.4560373 -439.17099 0 217900 -439.171 -439.171 -0.4665293 -2.6770703 -0.18418219 1.4616646 -439.171 0 218000 -439.171 -439.171 -0.01237889 0.2861726 -0.41581085 0.092501581 -439.171 0 218100 -439.171 -439.171 0.19270497 0.097596648 0.26842524 0.21209303 -439.171 0 218200 -439.171 -439.171 0.0041939672 -0.015530657 0.022134251 0.0059783079 -439.171 0 218300 -439.171 -439.171 0.030246483 0.013855918 0.057319335 0.019564195 -439.171 0 218385 -439.171 -439.171 0.00016076968 8.1524172e-05 0.00018983811 0.00021094675 -439.171 0 Loop time of 1.5672 on 1 procs for 745 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.166997183 -439.170997064 -439.170997064 Force two-norm initial, final = 1.32987 3.88854e-07 Force max component initial, final = 0.922544 2.59594e-07 Final line search alpha, max atom move = 1 2.59594e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3817 | 1.3817 | 1.3817 | 0.0 | 88.16 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 2.05 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 1.20 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1335 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 138 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 : 218385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218385 -439.11055 -439.11055 438.29394 40.138101 630.88959 643.85414 -439.11055 0 218400 -439.11298 -439.11298 -36.519308 -59.075068 -51.82781 1.3449541 -439.11298 0 218500 -439.11362 -439.11362 -7.9573627 -4.5719689 -10.902134 -8.3979853 -439.11362 0 218600 -439.11363 -439.11363 3.0320846 3.4456213 2.3903098 3.2603227 -439.11363 0 218700 -439.11363 -439.11363 -0.024644511 0.028763846 -0.0061504194 -0.096546961 -439.11363 0 218800 -439.11363 -439.11363 -0.1669457 -0.030546777 -0.44119495 -0.029095375 -439.11363 0 218900 -439.11363 -439.11363 -0.0049647809 -0.001933803 0.00017048106 -0.013131021 -439.11363 0 219000 -439.11363 -439.11363 -0.0019422464 0.0026730016 0.00071366969 -0.0092134106 -439.11363 0 219100 -439.11363 -439.11363 4.6616028e-05 0.0011769993 -0.0010509701 1.3818839e-05 -439.11363 0 219182 -439.11363 -439.11363 2.928459e-07 -3.0855083e-06 8.2575874e-06 -4.2935414e-06 -439.11363 0 Loop time of 1.41429 on 1 procs for 797 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 = -439.11055056 -439.113634956 -439.113634956 Force two-norm initial, final = 1.12934 1.21352e-08 Force max component initial, final = 0.792501 1.01634e-08 Final line search alpha, max atom move = 1 1.01634e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94498 | 0.94498 | 0.94498 | 0.0 | 66.82 Neigh | 0.13247 | 0.13247 | 0.13247 | 0.0 | 9.37 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 1.50 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.07 Other | | 0.3144 | | | 22.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 162 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 : 219182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219182 -439.06335 -439.06335 259.95829 -104.39948 431.66159 452.61276 -439.06335 0 219200 -439.06475 -439.06475 16.507093 50.917563 30.054614 -31.450897 -439.06475 0 219300 -439.06494 -439.06494 -6.484449 7.8622699 -20.529282 -6.786335 -439.06494 0 219400 -439.06495 -439.06495 5.4067617 1.3086914 9.4504951 5.4610986 -439.06495 0 219500 -439.06495 -439.06495 -3.3758551 -5.2086776 -0.88679937 -4.0320883 -439.06495 0 219600 -439.06495 -439.06495 -0.99879856 -0.73689004 -1.6807663 -0.57873937 -439.06495 0 219700 -439.06495 -439.06495 -0.020745953 -0.016750578 -0.011119023 -0.034368258 -439.06495 0 219800 -439.06495 -439.06495 -0.022361298 -0.023620386 -0.0024045572 -0.041058949 -439.06495 0 219900 -439.06495 -439.06495 0.14327411 0.1747096 0.18534478 0.069767955 -439.06495 0 220000 -439.06495 -439.06495 0.0067484841 0.0024798688 0.010873789 0.0068917944 -439.06495 0 220100 -439.06495 -439.06495 0.0011690094 0.00064630031 0.00077042959 0.0020902982 -439.06495 0 220200 -439.06495 -439.06495 9.1365229e-06 6.428045e-05 7.0425274e-06 -4.3913409e-05 -439.06495 0 220300 -439.06495 -439.06495 -7.8706985e-08 3.1115319e-07 -4.6937279e-07 -7.7901359e-08 -439.06495 0 220400 -439.06495 -439.06495 -1.5786522e-08 2.3242267e-08 6.4374459e-08 -1.3497629e-07 -439.06495 0 220494 -439.06495 -439.06495 1.4710265e-08 1.6910284e-08 1.4130414e-08 1.3090098e-08 -439.06495 0 Loop time of 0.494692 on 1 procs for 1312 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 = -439.063350323 -439.064953475 -439.064953475 Force two-norm initial, final = 0.793105 3.28387e-11 Force max component initial, final = 0.557271 2.08302e-11 Final line search alpha, max atom move = 1 2.08302e-11 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38148 | 0.38148 | 0.38148 | 0.0 | 77.11 Neigh | 0.031417 | 0.031417 | 0.031417 | 0.0 | 6.35 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 4.29 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.20 Other | | 0.05945 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 220494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220494 -439.03105 -439.03105 100.70163 -170.21419 208.01166 264.30742 -439.03105 0 220500 -439.03124 -439.03124 -264.34403 -62.738344 -379.96583 -350.32793 -439.03124 0 220600 -439.03154 -439.03154 -3.7652615 -4.1653785 -2.972914 -4.1574919 -439.03154 0 220700 -439.03155 -439.03155 -1.231825 -1.9354171 -0.13157772 -1.6284802 -439.03155 0 220800 -439.03155 -439.03155 -0.016336199 -0.039613149 0.009136343 -0.018531791 -439.03155 0 220900 -439.03155 -439.03155 0.0057866197 0.0093233342 -0.018950909 0.026987434 -439.03155 0 220985 -439.03155 -439.03155 -0.013657115 -0.00062978875 -0.022168377 -0.018173179 -439.03155 0 Loop time of 0.193794 on 1 procs for 491 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 = -439.031049561 -439.031551219 -439.031551219 Force two-norm initial, final = 0.470029 3.55288e-05 Force max component initial, final = 0.325486 2.72973e-05 Final line search alpha, max atom move = 1 2.72973e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14319 | 0.14319 | 0.14319 | 0.0 | 73.89 Neigh | 0.019673 | 0.019673 | 0.019673 | 0.0 | 10.15 Comm | 0.0085366 | 0.0085366 | 0.0085366 | 0.0 | 4.40 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.18 Other | | 0.02198 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 91 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 : 220985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220985 -439.01261 -439.01261 -0.09701911 -157.32772 26.738598 130.29806 -439.01261 0 221000 -439.01268 -439.01268 58.404626 42.562718 38.315401 94.335759 -439.01268 0 221100 -439.0127 -439.0127 -0.83130027 -0.51430292 -3.563024 1.5834262 -439.0127 0 221200 -439.01271 -439.01271 2.0626047 1.6120212 3.0425794 1.5332134 -439.01271 0 221300 -439.01271 -439.01271 -0.11342577 -0.13002627 -0.15278301 -0.057468019 -439.01271 0 221336 -439.01271 -439.01271 -0.082341888 -0.061468258 -0.11465638 -0.070901027 -439.01271 0 Loop time of 0.245708 on 1 procs for 351 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 = -439.012611207 -439.012706389 -439.012706389 Force two-norm initial, final = 0.255299 0.000188328 Force max component initial, final = 0.193759 0.000141201 Final line search alpha, max atom move = 1 0.000141201 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19859 | 0.19859 | 0.19859 | 0.0 | 80.82 Neigh | 0.016507 | 0.016507 | 0.016507 | 0.0 | 6.72 Comm | 0.0079224 | 0.0079224 | 0.0079224 | 0.0 | 3.22 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.14 Other | | 0.02224 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 221336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221336 -439.00528 -439.00528 -7.5476973 -76.504221 -25.78458 79.64571 -439.00528 0 221400 -439.0053 -439.0053 0.24710226 -1.3338912 0.53413839 1.5410596 -439.0053 0 221500 -439.0053 -439.0053 0.058117021 -0.047147048 0.063188774 0.15830934 -439.0053 0 221600 -439.0053 -439.0053 -0.0017022192 0.0096481387 0.015495336 -0.030250133 -439.0053 0 221700 -439.0053 -439.0053 -4.090058e-05 4.309049e-05 -0.0001531398 -1.2652435e-05 -439.0053 0 221764 -439.0053 -439.0053 -1.367397e-06 -5.1036135e-06 2.3360552e-06 -1.3346328e-06 -439.0053 0 Loop time of 0.36966 on 1 procs for 428 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.005280954 -439.005301522 -439.005301522 Force two-norm initial, final = 0.140007 7.86401e-09 Force max component initial, final = 0.0980891 6.28579e-09 Final line search alpha, max atom move = 1 6.28579e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32297 | 0.32297 | 0.32297 | 0.0 | 87.37 Neigh | 0.0077701 | 0.0077701 | 0.0077701 | 0.0 | 2.10 Comm | 0.00945 | 0.00945 | 0.00945 | 0.0 | 2.56 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.13 Other | | 0.02887 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 221764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221764 -439.00801 -439.00801 45.413327 42.532837 21.132888 72.574256 -439.00801 0 221800 -439.00802 -439.00802 0.16183742 1.0696853 -0.095493749 -0.48867931 -439.00802 0 221900 -439.00803 -439.00803 -0.53166895 -1.19771 -0.33210379 -0.065193061 -439.00803 0 222000 -439.00803 -439.00803 -0.050601238 0.017834525 -0.22027951 0.050641267 -439.00803 0 222049 -439.00803 -439.00803 0.0068571354 -0.0036786654 0.01702797 0.0072221014 -439.00803 0 Loop time of 0.145452 on 1 procs for 285 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 = -439.008011014 -439.008026692 -439.008026692 Force two-norm initial, final = 0.107365 2.34082e-05 Force max component initial, final = 0.0893795 2.0972e-05 Final line search alpha, max atom move = 1 2.0972e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11268 | 0.11268 | 0.11268 | 0.0 | 77.47 Neigh | 0.0073738 | 0.0073738 | 0.0073738 | 0.0 | 5.07 Comm | 0.0062475 | 0.0062475 | 0.0062475 | 0.0 | 4.30 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.07 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.23 Other | | 0.01872 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 222049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222049 -439.0214 -439.0214 60.169125 136.01401 13.724275 30.76909 -439.0214 0 222100 -439.02141 -439.02141 1.6478946 1.6600467 1.3120091 1.971628 -439.02141 0 222200 -439.02141 -439.02141 -0.075696987 -0.45946174 0.11744065 0.11493013 -439.02141 0 222300 -439.02142 -439.02142 -0.096806693 -0.19361213 -0.077506292 -0.01930166 -439.02142 0 222400 -439.02142 -439.02142 -0.14057624 -0.13584897 -0.078955357 -0.20692438 -439.02142 0 222500 -439.02142 -439.02142 -0.0010751313 0.01476946 -0.016819436 -0.0011754172 -439.02142 0 222600 -439.02142 -439.02142 -0.0050829589 0.0013134123 0.0024525631 -0.019014852 -439.02142 0 222700 -439.02142 -439.02142 -0.014920211 -0.020048813 -0.014321053 -0.010390766 -439.02142 0 222795 -439.02142 -439.02142 0.0064601306 0.0027583426 0.0090409712 0.0075810781 -439.02142 0 Loop time of 0.341882 on 1 procs for 746 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 = -439.021395665 -439.021415022 -439.021415022 Force two-norm initial, final = 0.172952 1.49555e-05 Force max component initial, final = 0.167513 1.11358e-05 Final line search alpha, max atom move = 1 1.11358e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27521 | 0.27521 | 0.27521 | 0.0 | 80.50 Neigh | 0.0042465 | 0.0042465 | 0.0042465 | 0.0 | 1.24 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 4.12 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.06 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.23 Other | | 0.04735 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 222795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222795 -439.0477 -439.0477 -2.2590018 176.17472 -109.66951 -73.28221 -439.0477 0 222800 -439.04775 -439.04775 -32.910027 -34.458459 -65.648637 1.3770163 -439.04775 0 222900 -439.04783 -439.04783 3.2189007 4.5134766 3.228937 1.9142884 -439.04783 0 223000 -439.04783 -439.04783 -0.030997429 0.33338712 -0.42834264 0.0019632368 -439.04783 0 223100 -439.04783 -439.04783 0.0016620113 -0.023694026 -0.0069965713 0.035676631 -439.04783 0 223166 -439.04783 -439.04783 7.3679745e-05 7.3165342e-05 4.3793012e-05 0.00010408088 -439.04783 0 Loop time of 0.354974 on 1 procs for 371 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 = -439.047702201 -439.047832061 -439.047832061 Force two-norm initial, final = 0.273636 4.56079e-07 Force max component initial, final = 0.216981 1.28193e-07 Final line search alpha, max atom move = 1 1.28193e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31474 | 0.31474 | 0.31474 | 0.0 | 88.66 Neigh | 0.0064695 | 0.0064695 | 0.0064695 | 0.0 | 1.82 Comm | 0.0080278 | 0.0080278 | 0.0080278 | 0.0 | 2.26 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.12 Other | | 0.02521 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 223166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223166 -439.08811 -439.08811 -169.48347 102.98315 -343.27693 -268.15662 -439.08811 0 223200 -439.08891 -439.08891 -4.4510967 -14.730928 -9.9703082 11.347947 -439.08891 0 223300 -439.08897 -439.08897 2.3911701 3.1012124 1.3196721 2.752626 -439.08897 0 223400 -439.08897 -439.08897 0.76631752 0.62359284 0.634281 1.0410787 -439.08897 0 223500 -439.08897 -439.08897 0.007760727 0.0058368416 0.018505519 -0.0010601797 -439.08897 0 223600 -439.08897 -439.08897 -6.9267891e-07 -3.7078443e-06 1.7813451e-06 -1.5153753e-07 -439.08897 0 223700 -439.08897 -439.08897 -1.3263092e-08 7.5004975e-08 -9.0147013e-08 -2.4647239e-08 -439.08897 0 223800 -439.08897 -439.08897 4.2330094e-09 3.4651822e-09 3.4039313e-09 5.8299149e-09 -439.08897 0 223890 -439.08897 -439.08897 1.1548083e-09 1.3294075e-09 -2.7013717e-09 4.8363891e-09 -439.08897 0 Loop time of 0.680963 on 1 procs for 724 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 = -439.088110915 -439.088969186 -439.088969186 Force two-norm initial, final = 0.561214 7.11319e-12 Force max component initial, final = 0.422783 5.95618e-12 Final line search alpha, max atom move = 1 5.95618e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51187 | 0.51187 | 0.51187 | 0.0 | 75.17 Neigh | 0.026055 | 0.026055 | 0.026055 | 0.0 | 3.83 Comm | 0.096525 | 0.096525 | 0.096525 | 0.0 | 14.17 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.04558 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 223890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223890 -439.13845 -439.13845 -380.70192 -66.999899 -586.41736 -488.68849 -439.13845 0 223900 -439.14016 -439.14016 -216.30874 -269.65819 -211.68091 -167.58711 -439.14016 0 224000 -439.14054 -439.14054 -1.9295417 -1.1762611 -0.42509762 -4.1872663 -439.14054 0 224100 -439.14054 -439.14054 0.017242177 0.41913914 -0.051217107 -0.3161955 -439.14054 0 224200 -439.14054 -439.14054 0.10360705 0.041440434 0.1183163 0.15106442 -439.14054 0 224242 -439.14054 -439.14054 -0.0087940412 0.021493776 -0.031706598 -0.016169302 -439.14054 0 Loop time of 0.501971 on 1 procs for 352 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.138445626 -439.140544794 -439.140544794 Force two-norm initial, final = 0.959125 6.5971e-05 Force max component initial, final = 0.722147 3.90514e-05 Final line search alpha, max atom move = 1 3.90514e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43589 | 0.43589 | 0.43589 | 0.0 | 86.84 Neigh | 0.02987 | 0.02987 | 0.02987 | 0.0 | 5.95 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 2.07 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.09 Other | | 0.02527 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 224242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224242 -439.18921 -439.18921 -500.2601 -191.01546 -701.29195 -608.47289 -439.18921 0 224300 -439.1921 -439.1921 -7.0435025 0.63623088 -0.80817315 -20.958565 -439.1921 0 224400 -439.1922 -439.1922 -2.7181041 -4.8552063 1.8446733 -5.1437792 -439.1922 0 224500 -439.1922 -439.1922 -0.30492238 -0.35069531 -0.29423615 -0.26983567 -439.1922 0 224600 -439.1922 -439.1922 -0.003899342 0.025771181 -0.025028391 -0.012440816 -439.1922 0 224700 -439.1922 -439.1922 0.002817635 0.0072532216 -0.0048518416 0.0060515248 -439.1922 0 224800 -439.1922 -439.1922 0.00014578992 0.00010175414 0.00018074337 0.00015487223 -439.1922 0 224900 -439.1922 -439.1922 1.0274812e-05 1.2755152e-05 6.8320912e-06 1.1237194e-05 -439.1922 0 224973 -439.1922 -439.1922 1.4514729e-07 1.0504706e-06 9.0545814e-07 -1.5204869e-06 -439.1922 0 Loop time of 0.609171 on 1 procs for 731 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 = -439.189205386 -439.192199163 -439.192199163 Force two-norm initial, final = 1.1857 2.5835e-09 Force max component initial, final = 0.863402 1.87152e-09 Final line search alpha, max atom move = 1 1.87152e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50839 | 0.50839 | 0.50839 | 0.0 | 83.46 Neigh | 0.033318 | 0.033318 | 0.033318 | 0.0 | 5.47 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 2.97 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.14 Other | | 0.0483 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 112 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 : 224973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224973 -439.23126 -439.23126 -509.5464 -210.25437 -698.98832 -619.39651 -439.23126 0 225000 -439.23414 -439.23414 -2.1448022 5.049312 34.309573 -45.793292 -439.23414 0 225100 -439.23432 -439.23432 7.9044707 18.305901 11.102565 -5.6950534 -439.23432 0 225200 -439.23433 -439.23433 1.3880123 1.9798141 0.94810317 1.2361197 -439.23433 0 225300 -439.23433 -439.23433 0.09521596 0.27833241 0.017866815 -0.010551345 -439.23433 0 225400 -439.23433 -439.23433 -0.0038870591 -0.0046052794 -0.0041989919 -0.0028569059 -439.23433 0 225500 -439.23433 -439.23433 -6.9310675e-06 -7.2797095e-06 -6.4644753e-06 -7.0490176e-06 -439.23433 0 225600 -439.23433 -439.23433 -1.954897e-09 2.3410188e-08 -1.5925105e-08 -1.3349774e-08 -439.23433 0 225700 -439.23433 -439.23433 3.2628531e-09 4.0979763e-09 4.5746462e-09 1.1159368e-09 -439.23433 0 225800 -439.23433 -439.23433 -1.3345135e-08 -1.2565172e-08 -1.9825099e-08 -7.6451352e-09 -439.23433 0 225853 -439.23433 -439.23433 7.8761733e-10 1.250712e-09 8.0021416e-10 3.1192586e-10 -439.23433 0 Loop time of 1.62763 on 1 procs for 880 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 = -439.23125687 -439.234332996 -439.234332996 Force two-norm initial, final = 1.19749 2.5474e-12 Force max component initial, final = 0.860317 1.53867e-12 Final line search alpha, max atom move = 1 1.53867e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2435 | 1.2435 | 1.2435 | 0.0 | 76.40 Neigh | 0.038501 | 0.038501 | 0.038501 | 0.0 | 2.37 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 1.33 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.07 Other | | 0.3225 | | | 19.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 129 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 : 225853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225853 -439.25938 -439.25938 -420.70142 -102.18946 -625.20749 -534.70731 -439.25938 0 225900 -439.26167 -439.26167 -0.59545102 -15.193711 -18.014132 31.42149 -439.26167 0 226000 -439.26175 -439.26175 -1.1177769 2.0158135 5.3782144 -10.747359 -439.26175 0 226100 -439.26175 -439.26175 -1.414521 -2.8751144 -3.7976545 2.429206 -439.26175 0 226200 -439.26175 -439.26175 0.0076279452 -0.022795757 -0.037387671 0.083067264 -439.26175 0 226300 -439.26175 -439.26175 -0.00032469237 0.00051547117 -0.0029728812 0.0014833329 -439.26175 0 226400 -439.26175 -439.26175 -0.0004684615 -0.00038154977 -0.00049395656 -0.00052987818 -439.26175 0 226500 -439.26175 -439.26175 -8.6269259e-07 -1.3948064e-05 4.9212983e-05 -3.7852997e-05 -439.26175 0 226577 -439.26175 -439.26175 5.8110269e-07 5.1014804e-06 -3.9278603e-06 5.6968798e-07 -439.26175 0 Loop time of 0.477217 on 1 procs for 724 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.259375123 -439.261751171 -439.261751171 Force two-norm initial, final = 1.03679 8.04004e-09 Force max component initial, final = 0.76929 6.27419e-09 Final line search alpha, max atom move = 1 6.27419e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38617 | 0.38617 | 0.38617 | 0.0 | 80.92 Neigh | 0.025791 | 0.025791 | 0.025791 | 0.0 | 5.40 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 3.81 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.04 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.14 Other | | 0.04622 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 226577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226577 -439.26919 -439.26919 -239.09232 160.10797 -523.06196 -354.32297 -439.26919 0 226600 -439.27043 -439.27043 -108.97916 -91.699692 -147.63561 -87.602174 -439.27043 0 226700 -439.2705 -439.2705 0.16052732 0.51382696 1.5516061 -1.5838511 -439.2705 0 226800 -439.2705 -439.2705 -0.3601717 0.027324564 -0.24447706 -0.86336261 -439.2705 0 226900 -439.2705 -439.2705 -0.052852221 -0.18520654 0.035421104 -0.0087712312 -439.2705 0 227000 -439.2705 -439.2705 -0.0070338326 -0.0072605066 -0.0017435983 -0.012097393 -439.2705 0 227100 -439.2705 -439.2705 -0.0011659239 -0.00077231548 -0.0017470053 -0.00097845104 -439.2705 0 227200 -439.2705 -439.2705 -2.6019845e-05 -4.5013743e-05 -3.5853338e-05 2.8075463e-06 -439.2705 0 227300 -439.2705 -439.2705 2.276845e-07 2.9619484e-08 -5.585403e-07 1.2119743e-06 -439.2705 0 227400 -439.2705 -439.2705 -1.2506477e-08 -6.4859475e-08 7.6075429e-08 -4.8735387e-08 -439.2705 0 227429 -439.2705 -439.2705 -1.6395272e-09 -1.2369102e-09 -1.3174995e-09 -2.3641718e-09 -439.2705 0 Loop time of 0.384293 on 1 procs for 852 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 = -439.269190971 -439.270501558 -439.270501558 Force two-norm initial, final = 0.812114 5.33436e-12 Force max component initial, final = 0.643458 2.90819e-12 Final line search alpha, max atom move = 1 2.90819e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30041 | 0.30041 | 0.30041 | 0.0 | 78.17 Neigh | 0.020242 | 0.020242 | 0.020242 | 0.0 | 5.27 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 4.12 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.07 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.19 Other | | 0.04683 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 227429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227429 -439.25589 -439.25589 76.17079 602.67811 -385.78254 11.616804 -439.25589 0 227500 -439.25683 -439.25683 3.0345329 9.3284094 -6.2803923 6.0555815 -439.25683 0 227600 -439.25685 -439.25685 -1.9175087 -1.2328818 -2.4141051 -2.105539 -439.25685 0 227700 -439.25685 -439.25685 2.6645335 3.4674298 2.6289921 1.8971788 -439.25685 0 227800 -439.25685 -439.25685 -0.06426276 -0.013051692 -0.12169949 -0.058037095 -439.25685 0 227900 -439.25685 -439.25685 -0.0026330921 -0.0015387265 0.00015925171 -0.0065198015 -439.25685 0 228000 -439.25685 -439.25685 1.9572629e-05 1.2736816e-05 -5.867138e-06 5.1848208e-05 -439.25685 0 228050 -439.25685 -439.25685 9.9836815e-07 1.2358e-05 6.8760289e-06 -1.6238924e-05 -439.25685 0 Loop time of 0.312743 on 1 procs for 621 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 = -439.255885018 -439.256847851 -439.256847851 Force two-norm initial, final = 0.885166 2.68068e-08 Force max component initial, final = 0.741304 1.99763e-08 Final line search alpha, max atom move = 1 1.99763e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2384 | 0.2384 | 0.2384 | 0.0 | 76.23 Neigh | 0.020902 | 0.020902 | 0.020902 | 0.0 | 6.68 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 4.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.05 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.19 Other | | 0.03909 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 228050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228050 -439.21515 -439.21515 458.21889 1089.2249 -236.76777 522.19952 -439.21515 0 228100 -439.2188 -439.2188 -9.7015884 -6.3246915 -0.51976668 -22.260307 -439.2188 0 228200 -439.21887 -439.21887 -9.8901619 -9.3181822 -5.618046 -14.734257 -439.21887 0 228300 -439.21888 -439.21888 1.6193738 2.5946925 0.78380722 1.4796217 -439.21888 0 228400 -439.21888 -439.21888 1.4052471 2.3763843 0.54110294 1.2982539 -439.21888 0 228500 -439.21888 -439.21888 -0.77364057 -0.015727043 -2.2111271 -0.094067558 -439.21888 0 228600 -439.21889 -439.21889 0.2024454 0.31983416 0.18681891 0.10068313 -439.21889 0 228700 -439.21889 -439.21889 9.6164285e-05 -5.5428035e-05 -5.3373242e-05 0.00039729413 -439.21889 0 228800 -439.21889 -439.21889 -7.9143231e-07 -7.5331417e-07 -8.7667541e-07 -7.4430737e-07 -439.21889 0 228830 -439.21889 -439.21889 2.6896413e-08 7.1520756e-08 9.0338729e-08 -8.1170248e-08 -439.21889 0 Loop time of 0.492318 on 1 procs for 780 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 = -439.215154783 -439.218885185 -439.218885185 Force two-norm initial, final = 1.5306 2.36505e-10 Force max component initial, final = 1.33982 1.11227e-10 Final line search alpha, max atom move = 1 1.11227e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37743 | 0.37743 | 0.37743 | 0.0 | 76.66 Neigh | 0.049727 | 0.049727 | 0.049727 | 0.0 | 10.10 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 3.58 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.04 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.15 Other | | 0.0466 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 146 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 : 228830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228830 -439.15273 -439.15273 698.13782 1300.3084 -122.40901 916.5141 -439.15273 0 228900 -439.16012 -439.16012 -12.76299 -4.0492251 -9.053432 -25.186313 -439.16012 0 229000 -439.16021 -439.16021 -0.64529977 -6.2926224 4.0320377 0.32468544 -439.16021 0 229100 -439.16022 -439.16022 -2.29495 0.61599485 -4.6235955 -2.8772493 -439.16022 0 229200 -439.16022 -439.16022 -0.33693586 -0.39930956 -0.25586575 -0.35563226 -439.16022 0 229300 -439.16022 -439.16022 0.013645368 -0.00088334294 0.042819009 -0.00099956318 -439.16022 0 229400 -439.16022 -439.16022 -0.0036143021 0.0021559007 0.0033734275 -0.016372234 -439.16022 0 229500 -439.16022 -439.16022 -0.0023627325 -0.0078183573 -0.0085336111 0.009263771 -439.16022 0 229600 -439.16022 -439.16022 0.00034303423 0.0016908156 -0.0028595519 0.002197839 -439.16022 0 229700 -439.16022 -439.16022 0.0001277753 0.0001117975 0.00010134104 0.00017018736 -439.16022 0 229800 -439.16022 -439.16022 8.3097866e-06 1.4007872e-05 3.8491843e-06 7.0723038e-06 -439.16022 0 229900 -439.16022 -439.16022 1.7231782e-08 -1.9393784e-08 5.9343983e-08 1.1745146e-08 -439.16022 0 230000 -439.16022 -439.16022 5.841086e-09 -2.2844819e-09 1.289504e-08 6.9127003e-09 -439.16022 0 230100 -439.16022 -439.16022 2.7976892e-09 6.1855735e-09 2.9080021e-10 1.9166938e-09 -439.16022 0 230101 -439.16022 -439.16022 -8.5313396e-09 -3.3042108e-09 -2.3509658e-09 -1.9938842e-08 -439.16022 0 Loop time of 0.857477 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 = -439.152728633 -439.160221696 -439.160221696 Force two-norm initial, final = 1.99039 2.66328e-11 Force max component initial, final = 1.59986 2.45405e-11 Final line search alpha, max atom move = 1 2.45405e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69918 | 0.69918 | 0.69918 | 0.0 | 81.54 Neigh | 0.033093 | 0.033093 | 0.033093 | 0.0 | 3.86 Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 3.13 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.15 Other | | 0.09657 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 230101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230101 -439.08425 -439.08425 672.23035 1064.5102 -50.455812 1002.6367 -439.08425 0 230200 -439.09228 -439.09228 44.521584 76.110931 15.675625 41.778197 -439.09228 0 230300 -439.09236 -439.09236 2.0049323 0.79690204 2.927066 2.2908289 -439.09236 0 230400 -439.09237 -439.09237 0.60653705 0.95731679 0.88475252 -0.022458148 -439.09237 0 230500 -439.09237 -439.09237 -0.075862566 -0.091354913 -0.049284855 -0.08694793 -439.09237 0 230570 -439.09237 -439.09237 0.011343189 0.052486134 -0.039113843 0.020657275 -439.09237 0 Loop time of 0.321002 on 1 procs for 469 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 = -439.084248107 -439.09236666 -439.09236666 Force two-norm initial, final = 1.83404 8.49168e-05 Force max component initial, final = 1.31027 6.45787e-05 Final line search alpha, max atom move = 1 6.45787e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23348 | 0.23348 | 0.23348 | 0.0 | 72.74 Neigh | 0.047147 | 0.047147 | 0.047147 | 0.0 | 14.69 Comm | 0.01181 | 0.01181 | 0.01181 | 0.0 | 3.68 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.06 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.14 Other | | 0.02792 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 230570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230570 -439.01227 -439.01227 362.03442 265.9672 11.237283 808.89877 -439.01227 0 230600 -439.01682 -439.01682 -3.7240198 -17.819898 -41.569015 48.216853 -439.01682 0 230700 -439.01715 -439.01715 -8.5845247 -1.2454691 -25.165779 0.65767454 -439.01715 0 230800 -439.01717 -439.01717 4.9513912 -2.6521715 10.091961 7.4143843 -439.01717 0 230900 -439.01717 -439.01717 -0.74479289 -2.0950753 0.53455998 -0.67386339 -439.01717 0 231000 -439.01717 -439.01717 -0.5214327 -0.62933372 -0.66112811 -0.27383629 -439.01717 0 231027 -439.01717 -439.01717 0.17102634 0.23255404 0.080036977 0.20048799 -439.01717 0 Loop time of 0.463084 on 1 procs for 457 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 = -439.012271886 -439.017172882 -439.017172882 Force two-norm initial, final = 1.08422 0.000392651 Force max component initial, final = 0.996072 0.000286416 Final line search alpha, max atom move = 1 0.000286416 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27601 | 0.27601 | 0.27601 | 0.0 | 59.60 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 21.64 Comm | 0.035448 | 0.035448 | 0.035448 | 0.0 | 7.65 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.05 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.05066 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 231027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231027 -438.92035 -438.92035 14.352062 -589.41255 40.241817 592.22692 -438.92035 0 231100 -438.92267 -438.92267 8.8277201 7.0735318 6.0139715 13.395657 -438.92267 0 231200 -438.92272 -438.92272 -3.3563919 -5.29169 -1.2835192 -3.4939664 -438.92272 0 231300 -438.92273 -438.92273 -0.54421674 -0.26024691 0.92399243 -2.2963957 -438.92273 0 231400 -438.92273 -438.92273 -0.043906649 -0.024993496 -0.21881268 0.11208622 -438.92273 0 231500 -438.92273 -438.92273 -0.00057387883 0.00069291606 -0.00016077141 -0.0022537811 -438.92273 0 231600 -438.92273 -438.92273 -0.00030003397 0.00019542418 -0.00058994437 -0.00050558171 -438.92273 0 231700 -438.92273 -438.92273 -2.9998851e-05 -1.3195282e-06 -4.1731668e-05 -4.6945357e-05 -438.92273 0 231800 -438.92273 -438.92273 -1.2863206e-09 -2.0416509e-08 3.7011666e-09 1.285638e-08 -438.92273 0 231832 -438.92273 -438.92273 -1.9107197e-08 7.036718e-08 -7.0176414e-08 -5.7512357e-08 -438.92273 0 Loop time of 0.452701 on 1 procs for 805 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 = -438.920345292 -438.922732491 -438.922732491 Force two-norm initial, final = 1.04562 1.42146e-10 Force max component initial, final = 0.729428 8.67304e-11 Final line search alpha, max atom move = 1 8.67304e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32743 | 0.32743 | 0.32743 | 0.0 | 72.33 Neigh | 0.053207 | 0.053207 | 0.053207 | 0.0 | 11.75 Comm | 0.019884 | 0.019884 | 0.019884 | 0.0 | 4.39 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.06 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.15 Other | | 0.0512 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 165 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 : 231832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231832 -438.80806 -438.80806 -141.65623 -979.25325 9.6654111 544.61913 -438.80806 0 231900 -438.81022 -438.81022 -75.56665 -104.15658 -39.464024 -83.079346 -438.81022 0 232000 -438.81027 -438.81027 1.2293699 1.2568894 1.8115331 0.61968732 -438.81027 0 232100 -438.81027 -438.81027 -0.054556695 -0.030687802 -0.22879944 0.095817158 -438.81027 0 232200 -438.81027 -438.81027 -0.0038781133 -0.0097030909 0.0019483045 -0.0038795535 -438.81027 0 232300 -438.81027 -438.81027 -1.1756591e-07 1.7467165e-06 -2.5035613e-07 -1.8490581e-06 -438.81027 0 232400 -438.81027 -438.81027 -1.1527793e-09 1.618411e-09 -3.5294644e-08 3.0217895e-08 -438.81027 0 232412 -438.81027 -438.81027 2.1100613e-08 2.2667674e-08 3.2459374e-08 8.1747906e-09 -438.81027 0 Loop time of 0.573201 on 1 procs for 580 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 = -438.808059548 -438.810270537 -438.810270537 Force two-norm initial, final = 1.38824 5.1924e-11 Force max component initial, final = 1.20611 3.99608e-11 Final line search alpha, max atom move = 1 3.99608e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4054 | 0.4054 | 0.4054 | 0.0 | 70.73 Neigh | 0.057475 | 0.057475 | 0.057475 | 0.0 | 10.03 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 2.27 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.05 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.10 Other | | 0.09649 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 124 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 : 232412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232412 -438.69579 -438.69579 -109.17685 -930.15411 -18.126113 620.74967 -438.69579 0 232500 -438.69823 -438.69823 -5.3024024 -2.3524846 -3.2654047 -10.289318 -438.69823 0 232600 -438.69826 -438.69826 2.6188067 -0.085352797 3.4130713 4.5287016 -438.69826 0 232700 -438.69827 -438.69827 -0.19633423 -0.11421509 -0.7367013 0.2619137 -438.69827 0 232800 -438.69827 -438.69827 0.0053921688 0.019110782 -0.0029496152 1.5339958e-05 -438.69827 0 232900 -438.69827 -438.69827 0.037706731 0.062636166 0.048365228 0.0021187983 -438.69827 0 232954 -438.69827 -438.69827 0.031475528 0.048698481 0.032986466 0.012741637 -438.69827 0 Loop time of 0.347046 on 1 procs for 542 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.695792516 -438.698272493 -438.698272493 Force two-norm initial, final = 1.38766 7.56595e-05 Force max component initial, final = 1.14555 6.00278e-05 Final line search alpha, max atom move = 1 6.00278e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22471 | 0.22471 | 0.22471 | 0.0 | 64.75 Neigh | 0.075243 | 0.075243 | 0.075243 | 0.0 | 21.68 Comm | 0.0133 | 0.0133 | 0.0133 | 0.0 | 3.83 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.06 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.15 Other | | 0.03307 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 232954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232954 -438.59741 -438.59741 20.448415 -669.87582 -1.3797927 732.60086 -438.59741 0 233000 -438.60012 -438.60012 -50.459176 -16.585087 -23.494696 -111.29775 -438.60012 0 233100 -438.60026 -438.60026 15.84338 7.8932794 30.404469 9.2323925 -438.60026 0 233200 -438.60027 -438.60027 -0.31892496 -0.31229608 0.25478196 -0.89926076 -438.60027 0 233300 -438.60027 -438.60027 -0.14028541 0.41340671 -0.53916564 -0.2950973 -438.60027 0 233400 -438.60027 -438.60027 0.075128186 0.12629517 0.038623666 0.060465725 -438.60027 0 233500 -438.60027 -438.60027 0.25502472 0.27713892 0.15724059 0.33069465 -438.60027 0 233600 -438.60027 -438.60027 -0.0062076168 -0.047628783 0.070664132 -0.041658199 -438.60027 0 233700 -438.60027 -438.60027 -0.016000612 -0.015481344 -0.01760969 -0.014910802 -438.60027 0 233800 -438.60027 -438.60027 9.7755636e-05 0.00010369642 8.893642e-05 0.00010063407 -438.60027 0 233900 -438.60027 -438.60027 1.3305836e-06 1.0622908e-06 9.8767044e-07 1.9417896e-06 -438.60027 0 233963 -438.60027 -438.60027 1.0878791e-08 2.9686694e-08 3.1857649e-08 -2.890797e-08 -438.60027 0 Loop time of 0.646462 on 1 procs for 1009 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 = -438.597408899 -438.600268446 -438.600268446 Force two-norm initial, final = 1.23893 1.20242e-10 Force max component initial, final = 0.9022 3.92257e-11 Final line search alpha, max atom move = 1 3.92257e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48845 | 0.48845 | 0.48845 | 0.0 | 75.56 Neigh | 0.036545 | 0.036545 | 0.036545 | 0.0 | 5.65 Comm | 0.033587 | 0.033587 | 0.033587 | 0.0 | 5.20 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.18 Other | | 0.08624 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 233963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233963 -438.51722 -438.51722 130.95412 -421.522 26.591067 787.79329 -438.51722 0 234000 -438.51997 -438.51997 21.695429 30.916122 -24.723076 58.89324 -438.51997 0 234100 -438.52015 -438.52015 -13.749153 -16.697144 -27.272635 2.72232 -438.52015 0 234200 -438.52018 -438.52018 -0.73328401 0.23882912 0.039066286 -2.4777475 -438.52018 0 234300 -438.52019 -438.52019 0.10369524 2.6862119 -1.964276 -0.41085017 -438.52019 0 234400 -438.5202 -438.5202 2.4663078 3.1355193 0.97122803 3.292176 -438.5202 0 234500 -438.5202 -438.5202 0.085121383 0.01043715 0.064281681 0.18064532 -438.5202 0 234600 -438.5202 -438.5202 0.038808807 -0.042471942 0.011867464 0.1470309 -438.5202 0 234700 -438.5202 -438.5202 0.0025469898 -0.018946906 -0.0051605684 0.031748444 -438.5202 0 234800 -438.5202 -438.5202 0.00066548119 -0.0016180656 0.001597213 0.0020172962 -438.5202 0 234900 -438.5202 -438.5202 0.0009594284 0.0013739183 0.0014004299 0.00010393702 -438.5202 0 235000 -438.5202 -438.5202 5.8925336e-05 -5.0878075e-06 -5.3132682e-08 0.00018191695 -438.5202 0 235100 -438.5202 -438.5202 4.2472212e-09 2.6775777e-09 4.3374833e-08 -3.3310747e-08 -438.5202 0 235130 -438.5202 -438.5202 1.8272195e-08 -5.167383e-08 -1.2079691e-07 2.2728733e-07 -438.5202 0 Loop time of 0.596608 on 1 procs for 1167 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 = -438.517218454 -438.520197815 -438.520197815 Force two-norm initial, final = 1.12235 3.26333e-10 Force max component initial, final = 0.970206 2.79824e-10 Final line search alpha, max atom move = 1 2.79824e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44816 | 0.44816 | 0.44816 | 0.0 | 75.12 Neigh | 0.051972 | 0.051972 | 0.051972 | 0.0 | 8.71 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 4.31 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.08 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.17 Other | | 0.06925 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 198 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 : 235130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235130 -438.45495 -438.45495 182.72292 -263.25035 45.300374 766.11875 -438.45495 0 235200 -438.45752 -438.45752 -61.8225 -50.400396 -45.924168 -89.142936 -438.45752 0 235300 -438.45762 -438.45762 3.714421 4.4054596 5.1917712 1.5460322 -438.45762 0 235400 -438.45765 -438.45765 -2.3854715 -0.67718894 -4.0498159 -2.4294096 -438.45765 0 235500 -438.45765 -438.45765 -0.018058542 -0.028496556 -0.022237479 -0.0034415901 -438.45765 0 235600 -438.45765 -438.45765 0.00045053403 -0.07633581 -0.043384384 0.1210718 -438.45765 0 235700 -438.45765 -438.45765 0.0034247035 0.0042118627 0.0060830441 -2.0796144e-05 -438.45765 0 235735 -438.45765 -438.45765 -0.00025438598 -0.0026359509 -0.00059068559 0.0024634786 -438.45765 0 Loop time of 0.437398 on 1 procs for 605 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 = -438.454954283 -438.457646711 -438.457646711 Force two-norm initial, final = 1.02219 4.53055e-06 Force max component initial, final = 0.94361 3.24808e-06 Final line search alpha, max atom move = 1 3.24808e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30743 | 0.30743 | 0.30743 | 0.0 | 70.29 Neigh | 0.041906 | 0.041906 | 0.041906 | 0.0 | 9.58 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 3.30 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.05 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.07287 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 235735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235735 -438.40895 -438.40895 202.18864 -139.86537 52.398016 694.03328 -438.40895 0 235800 -438.41106 -438.41106 13.932048 8.4793331 8.3089187 25.007892 -438.41106 0 235900 -438.41112 -438.41112 0.96269985 1.2217466 1.0572707 0.60908223 -438.41112 0 236000 -438.41112 -438.41112 0.3165466 0.5325817 0.49364961 -0.076591506 -438.41112 0 236100 -438.41112 -438.41112 0.0075092061 0.52181307 -0.91509211 0.41580666 -438.41112 0 236200 -438.41112 -438.41112 0.017068601 0.053504508 0.0056512309 -0.0079499364 -438.41112 0 236300 -438.41112 -438.41112 -0.002595049 -0.001912348 -0.0017736176 -0.0040991815 -438.41112 0 236400 -438.41112 -438.41112 2.8608435e-05 2.4892774e-05 -1.4641476e-05 7.5574008e-05 -438.41112 0 236500 -438.41112 -438.41112 7.132724e-09 2.2369635e-07 -2.1162244e-07 9.3242652e-09 -438.41112 0 236600 -438.41112 -438.41112 2.0762497e-09 -4.1083073e-09 9.1789526e-09 1.1581038e-09 -438.41112 0 236615 -438.41112 -438.41112 -3.9320738e-09 1.1831392e-09 -1.10601e-08 -1.9192607e-09 -438.41112 0 Loop time of 0.448527 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 = -438.40895338 -438.411120801 -438.411120801 Force two-norm initial, final = 0.896454 1.39765e-11 Force max component initial, final = 0.854935 1.36254e-11 Final line search alpha, max atom move = 1 1.36254e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34314 | 0.34314 | 0.34314 | 0.0 | 76.50 Neigh | 0.030525 | 0.030525 | 0.030525 | 0.0 | 6.81 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 4.37 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.07 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.19 Other | | 0.05408 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 236615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236615 -438.37728 -438.37728 180.39191 -67.795767 47.125327 561.84616 -438.37728 0 236700 -438.37869 -438.37869 12.729938 32.87748 -2.3176023 7.6299347 -438.37869 0 236800 -438.3787 -438.3787 17.858271 7.5079557 30.792945 15.273912 -438.3787 0 236900 -438.37871 -438.37871 0.22251206 0.32574919 0.18740555 0.15438145 -438.37871 0 237000 -438.37871 -438.37871 0.048717375 0.04818927 0.045132758 0.052830098 -438.37871 0 237100 -438.37871 -438.37871 -0.0017168009 -0.0018630574 -0.0018221733 -0.0014651722 -438.37871 0 237200 -438.37871 -438.37871 6.8399748e-06 0.00012397879 -4.3739981e-05 -5.9718888e-05 -438.37871 0 237300 -438.37871 -438.37871 8.8038734e-05 8.1732883e-05 0.00010114363 8.1239694e-05 -438.37871 0 237368 -438.37871 -438.37871 -6.0270975e-07 -7.2497415e-07 -7.021242e-07 -3.810309e-07 -438.37871 0 Loop time of 0.672079 on 1 procs for 753 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 = -438.377284467 -438.378710128 -438.378710128 Force two-norm initial, final = 0.718121 1.75826e-09 Force max component initial, final = 0.692196 8.93382e-10 Final line search alpha, max atom move = 1 8.93382e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47968 | 0.47968 | 0.47968 | 0.0 | 71.37 Neigh | 0.043912 | 0.043912 | 0.043912 | 0.0 | 6.53 Comm | 0.019657 | 0.019657 | 0.019657 | 0.0 | 2.92 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.04 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.12 Other | | 0.1278 | | | 19.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 237368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237368 -438.35765 -438.35765 132.73122 -31.312339 35.541806 393.96418 -438.35765 0 237400 -438.35828 -438.35828 16.254456 0.77153872 12.55968 35.432148 -438.35828 0 237500 -438.35834 -438.35834 1.4877812 3.3339003 -13.757559 14.887002 -438.35834 0 237600 -438.35836 -438.35836 2.819067 1.074672 3.6601151 3.7224139 -438.35836 0 237700 -438.35836 -438.35836 -0.13717647 -0.22957365 -0.27128802 0.089332246 -438.35836 0 237800 -438.35836 -438.35836 0.11422745 -0.33680003 0.12235643 0.55712594 -438.35836 0 237900 -438.35836 -438.35836 0.044498249 0.1454995 -0.072822943 0.060818188 -438.35836 0 238000 -438.35836 -438.35836 0.012368201 0.019159377 -0.013568219 0.031513445 -438.35836 0 238100 -438.35836 -438.35836 -0.00012201076 0.0061259954 -0.0047943759 -0.0016976518 -438.35836 0 238200 -438.35836 -438.35836 -2.7867369e-06 -1.5916562e-05 2.2861724e-05 -1.5305373e-05 -438.35836 0 238268 -438.35836 -438.35836 -2.0039093e-05 -1.8440648e-05 -2.0241108e-05 -2.1435523e-05 -438.35836 0 Loop time of 0.48033 on 1 procs for 900 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 = -438.357645908 -438.358358382 -438.358358382 Force two-norm initial, final = 0.502284 4.29952e-08 Force max component initial, final = 0.485422 2.64102e-08 Final line search alpha, max atom move = 1 2.64102e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36685 | 0.36685 | 0.36685 | 0.0 | 76.37 Neigh | 0.030262 | 0.030262 | 0.030262 | 0.0 | 6.30 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 4.28 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.07 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.19 Other | | 0.06138 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 238268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238268 -438.34793 -438.34793 79.823209 -5.0963773 22.946407 221.6196 -438.34793 0 238300 -438.34816 -438.34816 16.328192 19.462969 27.408936 2.1126707 -438.34816 0 238400 -438.34818 -438.34818 -1.2802809 -6.0408997 -10.534264 12.734321 -438.34818 0 238500 -438.34818 -438.34818 -1.1389581 -1.4245583 -0.40082471 -1.5914913 -438.34818 0 238600 -438.34818 -438.34818 -0.15033312 -0.3530675 -0.1183261 0.020394239 -438.34818 0 238682 -438.34818 -438.34818 -0.10045387 -0.2688694 0.0070205551 -0.039512775 -438.34818 0 Loop time of 0.267415 on 1 procs for 414 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 = -438.347929258 -438.348181982 -438.348181982 Force two-norm initial, final = 0.283122 0.000336488 Force max component initial, final = 0.273091 0.000331341 Final line search alpha, max atom move = 1 0.000331341 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20374 | 0.20374 | 0.20374 | 0.0 | 76.19 Neigh | 0.023561 | 0.023561 | 0.023561 | 0.0 | 8.81 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 4.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.07 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.15 Other | | 0.02659 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 238682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238682 -438.34667 -438.34667 12.525363 -0.040632216 3.6897783 33.926943 -438.34667 0 238700 -438.34672 -438.34672 -2.0074262 -0.99503901 -0.75190244 -4.275337 -438.34672 0 238800 -438.34673 -438.34673 0.23417946 0.35162118 -0.33351661 0.68443382 -438.34673 0 238900 -438.34673 -438.34673 0.1824926 0.2447356 0.20264862 0.10009357 -438.34673 0 239000 -438.34673 -438.34673 -0.062927723 -0.056404075 -0.012921446 -0.11945765 -438.34673 0 239100 -438.34673 -438.34673 0.036458515 0.017182574 0.028570039 0.063622932 -438.34673 0 239200 -438.34673 -438.34673 0.069808926 0.13520414 -0.01549196 0.089714601 -438.34673 0 239300 -438.34673 -438.34673 0.010450002 0.0072785137 -0.0010838033 0.025155295 -438.34673 0 239400 -438.34673 -438.34673 0.0030774896 0.0044808616 0.0051507802 -0.00039917304 -438.34673 0 239500 -438.34673 -438.34673 0.00015923434 0.00050733387 0.0012627644 -0.0012923952 -438.34673 0 239600 -438.34673 -438.34673 4.1511792e-05 6.5449947e-05 8.1761801e-05 -2.2676373e-05 -438.34673 0 239700 -438.34673 -438.34673 8.5734635e-05 7.8681751e-05 2.5635848e-05 0.00015288631 -438.34673 0 239800 -438.34673 -438.34673 9.568222e-09 4.9975238e-08 5.1076483e-08 -7.2347055e-08 -438.34673 0 239838 -438.34673 -438.34673 2.8525114e-08 3.6530447e-08 2.7357606e-09 4.6309134e-08 -438.34673 0 Loop time of 0.561929 on 1 procs for 1156 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 = -438.346672039 -438.346731688 -438.346731688 Force two-norm initial, final = 0.0537541 8.32166e-11 Force max component initial, final = 0.0418086 5.70671e-11 Final line search alpha, max atom move = 1 5.70671e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45344 | 0.45344 | 0.45344 | 0.0 | 80.69 Neigh | 0.011474 | 0.011474 | 0.011474 | 0.0 | 2.04 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 3.90 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.19 Other | | 0.07369 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 48 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 : 239838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239838 -438.35359 -438.35359 -55.730208 2.1441661 -16.216766 -153.11802 -438.35359 0 239900 -438.35373 -438.35373 -4.9848355 -1.4577462 -5.2890879 -8.2076723 -438.35373 0 240000 -438.35373 -438.35373 -3.3347237 -6.6869903 0.52942824 -3.846609 -438.35373 0 240100 -438.35374 -438.35374 0.024749788 0.074663757 -0.036831235 0.03641684 -438.35374 0 240200 -438.35374 -438.35374 0.049539462 0.06509589 0.051300016 0.03222248 -438.35374 0 240300 -438.35374 -438.35374 0.00019661487 0.0021862893 -0.0017394268 0.00014298204 -438.35374 0 240400 -438.35374 -438.35374 -7.7380556e-05 -0.0018071164 0.001011499 0.00056347577 -438.35374 0 240500 -438.35374 -438.35374 -1.2924557e-05 -0.00012169444 9.5263903e-06 7.3394375e-05 -438.35374 0 240600 -438.35374 -438.35374 3.0074826e-07 -1.2276868e-05 -2.0047361e-05 3.3226474e-05 -438.35374 0 240700 -438.35374 -438.35374 -2.6816713e-08 4.0858914e-07 -1.0165383e-08 -4.788739e-07 -438.35374 0 240800 -438.35374 -438.35374 2.1342158e-09 -1.1534965e-10 4.3089909e-09 2.2090061e-09 -438.35374 0 240864 -438.35374 -438.35374 2.9144445e-09 -6.8921312e-10 3.0052474e-09 6.4272991e-09 -438.35374 0 Loop time of 0.49985 on 1 procs for 1026 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 = -438.353588363 -438.353735716 -438.353735716 Force two-norm initial, final = 0.196616 8.99807e-12 Force max component initial, final = 0.188691 7.92064e-12 Final line search alpha, max atom move = 1 7.92064e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3978 | 0.3978 | 0.3978 | 0.0 | 79.58 Neigh | 0.013404 | 0.013404 | 0.013404 | 0.0 | 2.68 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 4.17 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.06 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.20 Other | | 0.06651 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 240864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240864 -438.36982 -438.36982 -108.83837 22.796526 -29.12389 -320.18775 -438.36982 0 240900 -438.37027 -438.37027 -10.026603 -11.605853 -14.421967 -4.0519901 -438.37027 0 241000 -438.37032 -438.37032 2.6357217 1.2204597 4.421918 2.2647874 -438.37032 0 241100 -438.37032 -438.37032 0.12309728 0.92284286 -0.88731825 0.33376724 -438.37032 0 241200 -438.37032 -438.37032 0.068614171 0.069598822 0.07538897 0.06085472 -438.37032 0 241300 -438.37032 -438.37032 -0.00069234392 0.01868686 0.0047976472 -0.025561539 -438.37032 0 241400 -438.37032 -438.37032 2.0781768e-05 -5.5753645e-05 -0.00032643871 0.00044453766 -438.37032 0 241500 -438.37032 -438.37032 -1.0152618e-08 -7.5305711e-08 -2.0469367e-07 2.4954153e-07 -438.37032 0 241547 -438.37032 -438.37032 -3.9133838e-08 9.7404792e-08 -3.2792375e-07 1.1311744e-07 -438.37032 0 Loop time of 0.495525 on 1 procs for 683 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 = -438.369815725 -438.370318436 -438.370318436 Force two-norm initial, final = 0.408071 5.28828e-10 Force max component initial, final = 0.39456 4.04067e-10 Final line search alpha, max atom move = 1 4.04067e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39347 | 0.39347 | 0.39347 | 0.0 | 79.41 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 3.41 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 3.12 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.06 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.14 Other | | 0.06864 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 241547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241547 -438.39721 -438.39721 -152.02836 56.734954 -38.641349 -474.1787 -438.39721 0 241600 -438.39824 -438.39824 -1.6719244 17.828498 -4.0688309 -18.77544 -438.39824 0 241700 -438.3983 -438.3983 2.7123792 2.3030877 4.0341335 1.7999165 -438.3983 0 241800 -438.3983 -438.3983 1.9512607 1.9329945 2.0974418 1.8233456 -438.3983 0 241900 -438.3983 -438.3983 -0.10689461 1.0467101 -0.47471749 -0.89267641 -438.3983 0 242000 -438.3983 -438.3983 -0.064594496 0.026238742 -0.11033317 -0.10968906 -438.3983 0 242100 -438.3983 -438.3983 -0.025648124 -0.063045998 -0.058879639 0.044981263 -438.3983 0 242200 -438.3983 -438.3983 0.00080129582 0.013105644 -0.010927626 0.00022586932 -438.3983 0 242300 -438.3983 -438.3983 -0.0015507181 -0.0036684442 -0.0011992192 0.00021550922 -438.3983 0 242400 -438.3983 -438.3983 -0.0016203224 -0.001086691 -0.0018496112 -0.0019246651 -438.3983 0 242500 -438.3983 -438.3983 -1.8231926e-06 -5.3434218e-06 -4.8935211e-07 3.6319605e-07 -438.3983 0 242583 -438.3983 -438.3983 5.9106257e-07 3.3420375e-07 -2.2157033e-07 1.6605543e-06 -438.3983 0 Loop time of 0.628938 on 1 procs for 1036 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 = -438.397207338 -438.398297552 -438.398297552 Force two-norm initial, final = 0.605704 3.82021e-09 Force max component initial, final = 0.584277 2.04628e-09 Final line search alpha, max atom move = 1 2.04628e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48915 | 0.48915 | 0.48915 | 0.0 | 77.77 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 4.54 Comm | 0.037751 | 0.037751 | 0.037751 | 0.0 | 6.00 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.07 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.16 Other | | 0.07209 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 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 : 242583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242583 -438.43786 -438.43786 -178.00163 115.29396 -44.763282 -604.53556 -438.43786 0 242600 -438.43937 -438.43937 -127.69903 30.01414 -113.66302 -299.4482 -438.43937 0 242700 -438.43965 -438.43965 4.657885 -7.1550301 21.453061 -0.32437593 -438.43965 0 242800 -438.43966 -438.43966 1.3123836 0.87291633 2.2507298 0.81350451 -438.43966 0 242900 -438.43966 -438.43966 -0.4818154 -0.67193319 -0.23706647 -0.53644654 -438.43966 0 243000 -438.43966 -438.43966 -0.014536206 -0.10364843 0.10466469 -0.044624877 -438.43966 0 243100 -438.43966 -438.43966 -0.21160584 -0.19435058 -0.13366087 -0.30680606 -438.43966 0 243200 -438.43966 -438.43966 -0.052788897 -0.057403156 -0.042285948 -0.058677588 -438.43966 0 243300 -438.43966 -438.43966 -0.0023530079 -0.002362721 -0.0022671049 -0.0024291977 -438.43966 0 243400 -438.43966 -438.43966 -6.0066065e-07 -3.3515447e-07 -3.1109242e-07 -1.1557351e-06 -438.43966 0 243466 -438.43966 -438.43966 1.1157156e-07 1.6594136e-07 1.0668322e-07 6.2090084e-08 -438.43966 0 Loop time of 0.969647 on 1 procs for 883 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 = -438.437862901 -438.439662878 -438.439662878 Force two-norm initial, final = 0.779034 2.5635e-10 Force max component initial, final = 0.744822 2.04388e-10 Final line search alpha, max atom move = 1 2.04388e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72796 | 0.72796 | 0.72796 | 0.0 | 75.07 Neigh | 0.080032 | 0.080032 | 0.080032 | 0.0 | 8.25 Comm | 0.063726 | 0.063726 | 0.063726 | 0.0 | 6.57 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.04 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.10 Other | | 0.09655 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 243466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243466 -438.49408 -438.49408 -165.88028 223.5172 -40.66638 -680.49167 -438.49408 0 243500 -438.49622 -438.49622 -13.384815 -12.827941 -7.0226112 -20.303894 -438.49622 0 243600 -438.49639 -438.49639 4.4722161 5.558356 8.505096 -0.64680381 -438.49639 0 243700 -438.49642 -438.49642 0.55823895 2.9371994 -17.269842 16.007359 -438.49642 0 243800 -438.49643 -438.49643 -3.2215093 -0.53724545 -8.6177317 -0.50955065 -438.49643 0 243900 -438.49643 -438.49643 0.75503814 0.71682545 1.2566997 0.29158924 -438.49643 0 244000 -438.49643 -438.49643 0.0064889587 -0.002248831 0.0023278221 0.019387885 -438.49643 0 244100 -438.49643 -438.49643 -0.0016297029 -0.0025853766 -0.0082943225 0.0059905904 -438.49643 0 244200 -438.49643 -438.49643 5.0026094e-05 0.0013279039 0.00071695904 -0.0018947847 -438.49643 0 244300 -438.49643 -438.49643 3.9542135e-07 3.9285057e-05 -4.1458252e-05 3.3594593e-06 -438.49643 0 244400 -438.49643 -438.49643 2.3080498e-08 4.5480505e-08 -9.1077744e-08 1.1483873e-07 -438.49643 0 244500 -438.49643 -438.49643 1.8815433e-09 4.4423267e-09 -9.949511e-10 2.1972544e-09 -438.49643 0 244600 -438.49643 -438.49643 -1.2474059e-09 1.2422173e-09 1.8363605e-09 -6.8207953e-09 -438.49643 0 244645 -438.49643 -438.49643 1.7901009e-09 3.9691297e-09 -2.6082856e-09 4.0094586e-09 -438.49643 0 Loop time of 1.43906 on 1 procs for 1179 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.49408319 -438.4964284 -438.4964284 Force two-norm initial, final = 0.903594 7.73934e-12 Force max component initial, final = 0.838294 4.94021e-12 Final line search alpha, max atom move = 1 4.94021e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91553 | 0.91553 | 0.91553 | 0.0 | 63.62 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 9.94 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 7.76 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.03 Modify | 0.021447 | 0.021447 | 0.021447 | 0.0 | 1.49 Other | | 0.247 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 230 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 : 244645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244645 -438.56764 -438.56764 -117.25237 374.86123 -24.704021 -701.91433 -438.56764 0 244700 -438.57015 -438.57015 -21.744499 -24.180429 -16.629911 -24.423157 -438.57015 0 244800 -438.57025 -438.57025 -66.061349 -95.02781 -68.837702 -34.318533 -438.57025 0 244900 -438.57027 -438.57027 -0.1528554 -0.17929324 -0.19194198 -0.087330976 -438.57027 0 245000 -438.57027 -438.57027 -0.089218727 -0.28686421 0.1124098 -0.093201768 -438.57027 0 245100 -438.57027 -438.57027 -0.058304374 -0.065805829 -0.0049224412 -0.10418485 -438.57027 0 245200 -438.57027 -438.57027 -0.10247466 -0.12501902 0.009184395 -0.19158934 -438.57027 0 245300 -438.57027 -438.57027 -0.020532959 -0.057083528 0.032329017 -0.036844365 -438.57027 0 245400 -438.57027 -438.57027 -0.028687299 -0.025080811 -0.036226144 -0.024754943 -438.57027 0 245440 -438.57027 -438.57027 -0.0066231627 -0.010873667 0.0020422077 -0.011038029 -438.57027 0 Loop time of 0.907501 on 1 procs for 795 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 = -438.567642615 -438.570272442 -438.570272442 Force two-norm initial, final = 0.999005 1.94898e-05 Force max component initial, final = 0.864568 1.35998e-05 Final line search alpha, max atom move = 1 1.35998e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66731 | 0.66731 | 0.66731 | 0.0 | 73.53 Neigh | 0.070459 | 0.070459 | 0.070459 | 0.0 | 7.76 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 4.05 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.1319 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 150 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 : 245440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245440 -438.65955 -438.65955 -35.662369 572.70411 -0.40147865 -679.28974 -438.65955 0 245500 -438.66211 -438.66211 -137.41973 -145.32007 -161.36637 -105.57275 -438.66211 0 245600 -438.66222 -438.66222 -2.5370723 -4.4818629 -7.5775851 4.4482313 -438.66222 0 245700 -438.66223 -438.66223 -0.15014549 0.37985796 0.1278932 -0.95818764 -438.66223 0 245800 -438.66223 -438.66223 0.19360566 0.41379654 0.17115817 -0.0041377214 -438.66223 0 245900 -438.66223 -438.66223 0.046972981 0.072721254 0.037253788 0.0309439 -438.66223 0 246000 -438.66223 -438.66223 0.00078971151 0.00038346798 0.0022131968 -0.00022753028 -438.66223 0 246100 -438.66223 -438.66223 0.0008417709 0.00054939248 0.0012616377 0.00071428255 -438.66223 0 246153 -438.66223 -438.66223 -3.8396644e-05 0.00056509669 -0.00053967751 -0.00014060911 -438.66223 0 Loop time of 0.827171 on 1 procs for 713 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 = -438.659547013 -438.66223143 -438.66223143 Force two-norm initial, final = 1.10914 9.81602e-07 Force max component initial, final = 0.836605 6.95505e-07 Final line search alpha, max atom move = 1 6.95505e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59068 | 0.59068 | 0.59068 | 0.0 | 71.41 Neigh | 0.12744 | 0.12744 | 0.12744 | 0.0 | 15.41 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 2.32 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.10 Other | | 0.08882 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 246153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246153 -438.7681 -438.7681 87.453155 840.89698 21.877706 -600.41522 -438.7681 0 246200 -438.77039 -438.77039 17.332261 -8.3774465 -21.359914 81.734144 -438.77039 0 246300 -438.77053 -438.77053 -6.4473832 -33.946061 17.264955 -2.6610435 -438.77053 0 246400 -438.77054 -438.77054 0.15728029 -1.4553514 1.3941976 0.53299465 -438.77054 0 246500 -438.77054 -438.77054 0.27850685 0.12383042 0.4778976 0.23379252 -438.77054 0 246600 -438.77054 -438.77054 0.00020600068 -3.627455e-05 0.0012763244 -0.00062204778 -438.77054 0 246660 -438.77054 -438.77054 -0.00089319319 -0.0013297231 -5.8733438e-05 -0.001291123 -438.77054 0 Loop time of 0.484482 on 1 procs for 507 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 = -438.768098458 -438.770536069 -438.770536069 Force two-norm initial, final = 1.28218 2.29491e-06 Force max component initial, final = 1.03557 1.63618e-06 Final line search alpha, max atom move = 1 1.63618e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32867 | 0.32867 | 0.32867 | 0.0 | 67.84 Neigh | 0.05556 | 0.05556 | 0.05556 | 0.0 | 11.47 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 8.18 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.04 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.13 Other | | 0.05982 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 132 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 : 246660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246660 -438.88319 -438.88319 138.12851 963.20451 -0.045298818 -548.77367 -438.88319 0 246700 -438.8854 -438.8854 -106.29584 -27.003719 -180.73169 -111.15211 -438.8854 0 246800 -438.88551 -438.88551 13.497106 40.05591 8.1223586 -7.6869513 -438.88551 0 246900 -438.88552 -438.88552 -0.12784909 -0.063973118 -0.043079378 -0.27649479 -438.88552 0 247000 -438.88552 -438.88552 -0.015727763 0.087530655 0.016489022 -0.15120297 -438.88552 0 247100 -438.88552 -438.88552 0.0021874799 0.0096837677 -0.010209585 0.0070882569 -438.88552 0 247200 -438.88552 -438.88552 0.0010371198 0.0015081863 -0.00034897506 0.0019521483 -438.88552 0 247300 -438.88552 -438.88552 0.00097734334 0.00045711153 0.00085082747 0.001624091 -438.88552 0 247390 -438.88552 -438.88552 5.5685162e-08 -8.7881863e-06 6.4832403e-06 2.4720015e-06 -438.88552 0 Loop time of 0.486847 on 1 procs for 730 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.883194684 -438.885518112 -438.885518112 Force two-norm initial, final = 1.37217 1.94214e-08 Force max component initial, final = 1.18621 1.08125e-08 Final line search alpha, max atom move = 1 1.08125e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36992 | 0.36992 | 0.36992 | 0.0 | 75.98 Neigh | 0.035606 | 0.035606 | 0.035606 | 0.0 | 7.31 Comm | 0.020134 | 0.020134 | 0.020134 | 0.0 | 4.14 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.06 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.17 Other | | 0.06003 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 119 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 : 247390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247390 -438.98627 -438.98627 52.083276 766.88443 -45.38209 -565.25252 -438.98627 0 247400 -438.98819 -438.98819 41.783793 43.444778 39.626224 42.280377 -438.98819 0 247500 -438.98872 -438.98872 16.860031 19.093826 4.9540976 26.532171 -438.98872 0 247600 -438.98874 -438.98874 -6.5550891 -2.6416809 -4.108991 -12.914595 -438.98874 0 247700 -438.98874 -438.98874 -0.11173736 -0.12827963 -0.15451691 -0.052415557 -438.98874 0 247800 -438.98874 -438.98874 -0.17093397 -0.21436909 -0.11430592 -0.1841269 -438.98874 0 247900 -438.98874 -438.98874 0.00027880817 0.0011322788 0.00077858499 -0.0010744392 -438.98874 0 248000 -438.98874 -438.98874 -3.0241891e-08 -6.5136012e-06 1.4363306e-06 4.9865449e-06 -438.98874 0 248100 -438.98874 -438.98874 9.8802599e-10 -4.6910843e-08 3.2557002e-08 1.7317919e-08 -438.98874 0 248200 -438.98874 -438.98874 -1.4563893e-08 -1.5839173e-09 -1.0384193e-08 -3.1723568e-08 -438.98874 0 248300 -438.98874 -438.98874 -1.5191505e-08 -9.5840159e-09 -2.8083864e-08 -7.9066354e-09 -438.98874 0 248348 -438.98874 -438.98874 -7.9126002e-10 -2.0737517e-09 2.3877962e-09 -2.6878246e-09 -438.98874 0 Loop time of 0.713499 on 1 procs for 958 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 = -438.986271184 -438.9887392 -438.9887392 Force two-norm initial, final = 1.18388 5.30924e-12 Force max component initial, final = 0.944505 3.3123e-12 Final line search alpha, max atom move = 1 3.3123e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52154 | 0.52154 | 0.52154 | 0.0 | 73.10 Neigh | 0.040589 | 0.040589 | 0.040589 | 0.0 | 5.69 Comm | 0.043268 | 0.043268 | 0.043268 | 0.0 | 6.06 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.06 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.17 Other | | 0.1064 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 131 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 : 248348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248348 -439.06822 -439.06822 -215.61662 98.768854 -36.639146 -708.97958 -439.06822 0 248400 -439.07219 -439.07219 -34.793717 -73.579432 -67.555626 36.753906 -439.07219 0 248500 -439.07242 -439.07242 -13.012835 -3.019358 -28.876532 -7.1426163 -439.07242 0 248600 -439.07244 -439.07244 0.63641455 0.16912359 0.20591242 1.5342076 -439.07244 0 248700 -439.07244 -439.07244 -0.19809931 -0.27201121 -0.416208 0.093921265 -439.07244 0 248800 -439.07244 -439.07244 0.046371545 -0.09742823 -0.16816024 0.40470311 -439.07244 0 248900 -439.07244 -439.07244 -0.020815308 -0.033443696 -0.017966807 -0.01103542 -439.07244 0 249000 -439.07244 -439.07244 -0.0053557219 -0.0030919038 -0.0020116201 -0.010963642 -439.07244 0 249100 -439.07244 -439.07244 0.0004838677 0.00058374807 0.00045191738 0.00041593766 -439.07244 0 249200 -439.07244 -439.07244 9.4397253e-06 3.5641542e-07 -7.0061271e-06 3.4968888e-05 -439.07244 0 249300 -439.07244 -439.07244 -8.8368022e-08 -7.0251249e-08 -1.3372794e-07 -6.1124872e-08 -439.07244 0 249400 -439.07244 -439.07244 5.9601277e-09 4.6693903e-09 5.6439689e-09 7.567024e-09 -439.07244 0 249411 -439.07244 -439.07244 3.7301832e-09 3.7695725e-09 4.3987346e-09 3.0222425e-09 -439.07244 0 Loop time of 0.932989 on 1 procs for 1063 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.068220549 -439.072441499 -439.072441499 Force two-norm initial, final = 0.907421 8.19752e-12 Force max component initial, final = 0.873205 5.41662e-12 Final line search alpha, max atom move = 1 5.41662e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69741 | 0.69741 | 0.69741 | 0.0 | 74.75 Neigh | 0.076625 | 0.076625 | 0.076625 | 0.0 | 8.21 Comm | 0.038493 | 0.038493 | 0.038493 | 0.0 | 4.13 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.05 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.13 Other | | 0.1188 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 187 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 : 249411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249411 -439.14002 -439.14002 -582.0847 -818.99847 17.58365 -944.83929 -439.14002 0 249500 -439.14796 -439.14796 29.198624 31.284622 33.43966 22.871589 -439.14796 0 249600 -439.14806 -439.14806 1.8619505 1.0161391 2.0479484 2.5217641 -439.14806 0 249700 -439.14807 -439.14807 0.86005511 0.096287708 2.7159606 -0.232083 -439.14807 0 249800 -439.14807 -439.14807 0.097111735 -0.09688956 0.23018192 0.15804285 -439.14807 0 249900 -439.14807 -439.14807 0.26864742 0.31342015 0.3067819 0.18574022 -439.14807 0 250000 -439.14807 -439.14807 0.0027138074 0.0090295929 0.053779996 -0.054668167 -439.14807 0 250100 -439.14807 -439.14807 -0.010174653 -0.020747916 0.054940397 -0.06471644 -439.14807 0 250200 -439.14807 -439.14807 0.0028554735 0.00071669799 0.0014875472 0.0063621752 -439.14807 0 250300 -439.14807 -439.14807 -0.00011717151 -0.00011096339 -0.00012773925 -0.00011281189 -439.14807 0 250359 -439.14807 -439.14807 -1.6639252e-07 -1.5458695e-06 -9.2975985e-06 1.034429e-05 -439.14807 0 Loop time of 1.01494 on 1 procs for 948 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.140018263 -439.148066262 -439.148066262 Force two-norm initial, final = 1.5685 1.74385e-08 Force max component initial, final = 1.16349 1.27379e-08 Final line search alpha, max atom move = 1 1.27379e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77118 | 0.77118 | 0.77118 | 0.0 | 75.98 Neigh | 0.074351 | 0.074351 | 0.074351 | 0.0 | 7.33 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 2.37 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.03 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.10 Other | | 0.144 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 169 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 : 250359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250359 -439.21021 -439.21021 -762.51266 -1343.3156 85.738957 -1029.9614 -439.21021 0 250400 -439.21956 -439.21956 -42.555018 -14.295654 -17.794258 -95.575144 -439.21956 0 250500 -439.22014 -439.22014 -39.214276 -55.284432 -37.448151 -24.910247 -439.22014 0 250600 -439.22015 -439.22015 1.0755852 0.75078612 1.5910193 0.88495018 -439.22015 0 250700 -439.22015 -439.22015 0.1595024 0.37912494 -0.883992 0.98337426 -439.22015 0 250800 -439.22015 -439.22015 0.0042768312 0.0032154098 0.0075905907 0.0020244932 -439.22015 0 250900 -439.22015 -439.22015 0.00060861608 0.0026867605 0.00079493837 -0.0016558507 -439.22015 0 251000 -439.22015 -439.22015 0.00017483532 0.000535825 -0.0012380627 0.0012267436 -439.22015 0 251100 -439.22015 -439.22015 -4.9668291e-07 7.5266186e-07 -3.8308005e-06 1.5880899e-06 -439.22015 0 251200 -439.22015 -439.22015 2.3356039e-10 9.769747e-09 -1.3354254e-09 -7.7336405e-09 -439.22015 0 251300 -439.22015 -439.22015 1.3985374e-09 -5.6806046e-10 2.2198988e-09 2.5437737e-09 -439.22015 0 251356 -439.22015 -439.22015 3.5486334e-09 3.9864491e-09 1.2911761e-09 5.3682749e-09 -439.22015 0 Loop time of 0.507566 on 1 procs for 997 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 = -439.210212645 -439.220149141 -439.220149141 Force two-norm initial, final = 2.11244 9.19625e-12 Force max component initial, final = 1.65348 6.6067e-12 Final line search alpha, max atom move = 1 6.6067e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 77.01 Neigh | 0.033499 | 0.033499 | 0.033499 | 0.0 | 6.60 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 4.13 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.06 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.18 Other | | 0.061 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 139 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 : 251356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251356 -439.26842 -439.26842 -601.90146 -1220.2332 193.05788 -778.52907 -439.26842 0 251400 -439.27425 -439.27425 38.92829 49.909194 0.21181242 66.663865 -439.27425 0 251500 -439.27456 -439.27456 1.3678736 -1.0185916 -0.69594327 5.8181557 -439.27456 0 251600 -439.27462 -439.27462 0.88844681 -0.32736481 4.7932119 -1.8005066 -439.27462 0 251700 -439.27462 -439.27462 -0.19031874 -0.64269719 -0.19394631 0.26568727 -439.27462 0 251800 -439.27463 -439.27463 -0.69930947 -1.2029055 -0.20148854 -0.69353435 -439.27463 0 251818 -439.27463 -439.27463 0.011016328 0.015294235 0.052146461 -0.034391712 -439.27463 0 Loop time of 0.2671 on 1 procs for 462 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 = -439.268417162 -439.274625328 -439.274625328 Force two-norm initial, final = 1.81543 0.00010527 Force max component initial, final = 1.50124 6.40812e-05 Final line search alpha, max atom move = 1 6.40812e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16879 | 0.16879 | 0.16879 | 0.0 | 63.19 Neigh | 0.047122 | 0.047122 | 0.047122 | 0.0 | 17.64 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 4.47 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.04 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.14 Other | | 0.03878 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 208 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 : 251818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251818 -439.29802 -439.29802 -230.11431 -786.51623 355.85074 -259.67745 -439.29802 0 251900 -439.30016 -439.30016 -5.2302035 5.2528963 -13.85325 -7.0902572 -439.30016 0 252000 -439.30019 -439.30019 2.0865994 -5.600384 7.8409415 4.0192406 -439.30019 0 252100 -439.30021 -439.30021 -1.4451309 -1.289903 -2.4682626 -0.57722701 -439.30021 0 252200 -439.30021 -439.30021 0.098719916 0.041076077 0.15078034 0.10430333 -439.30021 0 252300 -439.30021 -439.30021 -0.043976284 -0.10441506 -0.0094926682 -0.01802112 -439.30021 0 252400 -439.30021 -439.30021 -0.0016781416 -0.0022605241 -0.0024267248 -0.00034717596 -439.30021 0 252500 -439.30021 -439.30021 -0.0035676377 -0.0047172409 -0.0076180701 0.0016323979 -439.30021 0 252600 -439.30021 -439.30021 4.1178496e-07 4.5092359e-07 5.0948896e-07 2.7494232e-07 -439.30021 0 252685 -439.30021 -439.30021 -6.0985347e-08 -7.7231736e-08 -5.7478242e-08 -4.8246063e-08 -439.30021 0 Loop time of 0.649141 on 1 procs for 867 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 = -439.29801742 -439.300209461 -439.300209461 Force two-norm initial, final = 1.11875 1.55055e-10 Force max component initial, final = 0.967304 9.50486e-11 Final line search alpha, max atom move = 1 9.50486e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4396 | 0.4396 | 0.4396 | 0.0 | 67.72 Neigh | 0.063923 | 0.063923 | 0.063923 | 0.0 | 9.85 Comm | 0.047426 | 0.047426 | 0.047426 | 0.0 | 7.31 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.04 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.13 Other | | 0.09708 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 252685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252685 -439.29512 -439.29512 166.45663 -305.45133 527.83814 276.98306 -439.29512 0 252700 -439.29638 -439.29638 -52.096093 -56.727433 -33.1256 -66.435246 -439.29638 0 252800 -439.29648 -439.29648 3.7253088 5.5210026 4.1888156 1.4661081 -439.29648 0 252900 -439.29649 -439.29649 3.0036384 3.0000182 3.1631023 2.8477947 -439.29649 0 253000 -439.29649 -439.29649 -0.24871219 0.45268275 -0.72725422 -0.4715651 -439.29649 0 253100 -439.29649 -439.29649 0.025865773 0.024327245 0.076785647 -0.023515573 -439.29649 0 253200 -439.29649 -439.29649 7.0774959e-05 0.0046922298 -0.00076765498 -0.00371225 -439.29649 0 253256 -439.29649 -439.29649 -0.0066606133 -0.0020225074 -0.0077414778 -0.010217855 -439.29649 0 Loop time of 0.509758 on 1 procs for 571 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 = -439.295119312 -439.29649277 -439.29649277 Force two-norm initial, final = 0.834727 1.6039e-05 Force max component initial, final = 0.649085 1.25646e-05 Final line search alpha, max atom move = 1 1.25646e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37966 | 0.37966 | 0.37966 | 0.0 | 74.48 Neigh | 0.05005 | 0.05005 | 0.05005 | 0.0 | 9.82 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 2.85 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.04 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.06474 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 138 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 : 253256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253256 -439.24849 -439.24849 503.12671 251.99381 582.51149 674.87482 -439.24849 0 253300 -439.25145 -439.25145 -9.8912492 -5.8097997 -5.5251218 -18.338826 -439.25145 0 253400 -439.25161 -439.25161 -4.9084557 -5.946956 -2.7676206 -6.0107905 -439.25161 0 253500 -439.25161 -439.25161 1.6998349 1.5448299 0.63085926 2.9238156 -439.25161 0 253600 -439.25161 -439.25161 -0.018750032 -0.036415265 -0.14238131 0.12254648 -439.25161 0 253700 -439.25161 -439.25161 0.022468044 0.0083290347 0.01635581 0.042719288 -439.25161 0 253774 -439.25161 -439.25161 0.030914969 0.026403509 0.05312587 0.013215528 -439.25161 0 Loop time of 0.268402 on 1 procs for 518 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 = -439.248486991 -439.251612053 -439.251612053 Force two-norm initial, final = 1.16058 8.28948e-05 Force max component initial, final = 0.829972 6.53366e-05 Final line search alpha, max atom move = 1 6.53366e-05 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19391 | 0.19391 | 0.19391 | 0.0 | 72.25 Neigh | 0.032254 | 0.032254 | 0.032254 | 0.0 | 12.02 Comm | 0.01186 | 0.01186 | 0.01186 | 0.0 | 4.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.06 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.17 Other | | 0.02975 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 130 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 : 253774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253774 -439.21788 -439.21788 478.37887 59.10344 701.17515 674.85801 -439.21788 0 253800 -439.22119 -439.22119 70.105547 48.131158 60.511213 101.67427 -439.22119 0 253900 -439.22147 -439.22147 -13.7046 -15.101147 -19.324495 -6.6881582 -439.22147 0 254000 -439.22149 -439.22149 -6.4048421 -12.923936 -5.6138565 -0.67673379 -439.22149 0 254100 -439.2215 -439.2215 -0.44839385 -1.0647297 0.33527106 -0.61572295 -439.2215 0 254200 -439.2215 -439.2215 0.0027135417 0.008771892 0.0028817507 -0.0035130175 -439.2215 0 254300 -439.2215 -439.2215 0.00083971792 0.00062609659 0.00097247901 0.00092057814 -439.2215 0 254400 -439.2215 -439.2215 9.6072214e-07 2.8583322e-06 -2.4111623e-06 2.4349965e-06 -439.2215 0 254427 -439.2215 -439.2215 -1.4203587e-06 1.4193627e-06 1.024176e-06 -6.7046149e-06 -439.2215 0 Loop time of 0.407542 on 1 procs for 653 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 = -439.217875822 -439.221496965 -439.221496965 Force two-norm initial, final = 1.22302 9.94178e-09 Force max component initial, final = 0.862547 8.24819e-09 Final line search alpha, max atom move = 1 8.24819e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28162 | 0.28162 | 0.28162 | 0.0 | 69.10 Neigh | 0.059609 | 0.059609 | 0.059609 | 0.0 | 14.63 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 6.30 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.05 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.16 Other | | 0.03981 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 180 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 : 254427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254427 -439.17171 -439.17171 595.81807 214.38401 764.46893 808.60125 -439.17171 0 254500 -439.17635 -439.17635 -21.583007 -35.213226 -9.1296199 -20.406175 -439.17635 0 254600 -439.17646 -439.17646 19.23134 15.154965 16.832556 25.706498 -439.17646 0 254700 -439.17646 -439.17646 0.14038678 1.4694283 -0.307465 -0.74080295 -439.17646 0 254800 -439.17646 -439.17646 0.10121113 -0.017830756 0.16754136 0.15392278 -439.17646 0 254900 -439.17646 -439.17646 0.0077644085 0.017581271 0.019358849 -0.013646894 -439.17646 0 255000 -439.17646 -439.17646 0.00081632989 2.4718313e-05 0.001544267 0.00088000435 -439.17646 0 255100 -439.17646 -439.17646 0.00021514251 0.00016764463 6.0236482e-05 0.0004175464 -439.17646 0 255200 -439.17646 -439.17646 4.9334451e-08 -1.0493524e-06 2.4709015e-06 -1.2735458e-06 -439.17646 0 255300 -439.17646 -439.17646 -2.8330825e-09 -2.855195e-09 6.4596621e-10 -6.2900187e-09 -439.17646 0 255324 -439.17646 -439.17646 2.2694766e-09 5.3782659e-09 -2.9006981e-09 4.330862e-09 -439.17646 0 Loop time of 0.558108 on 1 procs for 897 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 = -439.171714969 -439.176463394 -439.176463394 Force two-norm initial, final = 1.42066 1.42891e-11 Force max component initial, final = 0.994962 6.62174e-12 Final line search alpha, max atom move = 1 6.62174e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4131 | 0.4131 | 0.4131 | 0.0 | 74.02 Neigh | 0.037853 | 0.037853 | 0.037853 | 0.0 | 6.78 Comm | 0.041068 | 0.041068 | 0.041068 | 0.0 | 7.36 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.05 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.16 Other | | 0.06492 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 146 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 : 255324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255324 -439.11891 -439.11891 543.46171 146.3509 720.39883 763.63539 -439.11891 0 255400 -439.12307 -439.12307 -86.706205 -142.64726 20.508011 -137.97937 -439.12307 0 255500 -439.12319 -439.12319 -0.82150469 -0.93771095 -0.93071919 -0.59608395 -439.12319 0 255600 -439.12319 -439.12319 -0.068910614 -0.10542598 -0.086832338 -0.014473521 -439.12319 0 255700 -439.12319 -439.12319 -0.0055867549 -0.0088256992 -0.0041076513 -0.0038269142 -439.12319 0 255800 -439.12319 -439.12319 -0.0041551536 -0.0039828714 -0.0054411002 -0.0030414891 -439.12319 0 255900 -439.12319 -439.12319 -0.00015099562 -8.8464908e-07 -4.3785701e-05 -0.00040831651 -439.12319 0 256000 -439.12319 -439.12319 -5.3751598e-06 -9.6904629e-06 -1.5497166e-05 9.0621494e-06 -439.12319 0 256100 -439.12319 -439.12319 2.842199e-09 1.648331e-07 5.6751884e-08 -2.1305839e-07 -439.12319 0 256182 -439.12319 -439.12319 1.4736956e-09 2.9539758e-09 1.7562867e-09 -2.8917572e-10 -439.12319 0 Loop time of 0.913466 on 1 procs for 858 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 = -439.118906573 -439.12319083 -439.12319083 Force two-norm initial, final = 1.32843 6.28139e-12 Force max component initial, final = 0.939957 3.63818e-12 Final line search alpha, max atom move = 1 3.63818e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65619 | 0.65619 | 0.65619 | 0.0 | 71.84 Neigh | 0.09761 | 0.09761 | 0.09761 | 0.0 | 10.69 Comm | 0.038328 | 0.038328 | 0.038328 | 0.0 | 4.20 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.04 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.1201 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 146 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 : 256182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256182 -439.06783 -439.06783 341.86598 -46.192288 509.59258 562.19767 -439.06783 0 256200 -439.07002 -439.07002 37.626458 127.69856 -10.149977 -4.6692107 -439.07002 0 256300 -439.0703 -439.0703 3.4872895 4.7052354 0.95824676 4.7983865 -439.0703 0 256400 -439.07031 -439.07031 -12.888262 -21.078698 -14.039653 -3.5464353 -439.07031 0 256500 -439.07031 -439.07031 -0.10309551 0.0050528389 -0.1999325 -0.11440688 -439.07031 0 256600 -439.07031 -439.07031 1.4722585 1.487453 1.4737723 1.4555502 -439.07031 0 256700 -439.07031 -439.07031 -0.025287757 -0.01501995 -0.027717739 -0.033125582 -439.07031 0 256800 -439.07031 -439.07031 -0.014412857 -0.010614583 -0.0089658552 -0.023658134 -439.07031 0 256900 -439.07031 -439.07031 0.00044493387 0.00030440801 0.00058423421 0.0004461594 -439.07031 0 257000 -439.07031 -439.07031 1.3087261e-08 -5.957145e-08 2.180955e-07 -1.1926227e-07 -439.07031 0 257100 -439.07031 -439.07031 -8.0197446e-09 3.9119304e-08 -1.9286631e-08 -4.3891907e-08 -439.07031 0 257200 -439.07031 -439.07031 -2.1200953e-09 2.1374866e-08 -7.4877902e-09 -2.0247361e-08 -439.07031 0 257243 -439.07031 -439.07031 -6.1879248e-09 -3.2120836e-09 -5.7115672e-09 -9.6401234e-09 -439.07031 0 Loop time of 0.615959 on 1 procs for 1061 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 = -439.067825857 -439.070310301 -439.070310301 Force two-norm initial, final = 0.953531 1.45275e-11 Force max component initial, final = 0.692244 1.18703e-11 Final line search alpha, max atom move = 1 1.18703e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43853 | 0.43853 | 0.43853 | 0.0 | 71.19 Neigh | 0.052982 | 0.052982 | 0.052982 | 0.0 | 8.60 Comm | 0.02015 | 0.02015 | 0.02015 | 0.0 | 3.27 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.05 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.15 Other | | 0.103 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 98 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 : 257243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257243 -439.02563 -439.02563 86.984455 -237.49096 201.63747 296.80685 -439.02563 0 257300 -439.02639 -439.02639 -8.9665582 -4.2393516 -6.8889617 -15.771361 -439.02639 0 257400 -439.02643 -439.02643 -1.6725222 -3.4546479 -1.5067642 -0.05615453 -439.02643 0 257500 -439.02643 -439.02643 0.75859495 1.0716057 0.74382463 0.46035447 -439.02643 0 257600 -439.02644 -439.02644 0.54387455 0.30221937 0.92987338 0.3995309 -439.02644 0 257700 -439.02644 -439.02644 0.0068518272 0.010801649 -0.0057304594 0.015484293 -439.02644 0 257800 -439.02644 -439.02644 0.0028774005 0.014555727 -0.0025221336 -0.0034013921 -439.02644 0 257900 -439.02644 -439.02644 0.0020228372 0.00216905 -0.0064877831 0.010387245 -439.02644 0 258000 -439.02644 -439.02644 6.929683e-05 0.00040705942 0.000189901 -0.00038906993 -439.02644 0 258100 -439.02644 -439.02644 -2.4522824e-09 -4.0211351e-08 6.598203e-09 2.6256301e-08 -439.02644 0 258168 -439.02644 -439.02644 -3.0726075e-08 -2.699225e-08 -2.9812268e-08 -3.5373705e-08 -439.02644 0 Loop time of 0.569208 on 1 procs for 925 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.02563475 -439.026437123 -439.026437123 Force two-norm initial, final = 0.538783 6.64042e-11 Force max component initial, final = 0.365551 4.35617e-11 Final line search alpha, max atom move = 1 4.35617e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45032 | 0.45032 | 0.45032 | 0.0 | 79.11 Neigh | 0.0284 | 0.0284 | 0.0284 | 0.0 | 4.99 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 3.88 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.05 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.15 Other | | 0.06727 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 102 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 : 258168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258168 -438.99504 -438.99504 -80.444489 -304.77091 -43.978527 107.41597 -438.99504 0 258200 -438.99514 -438.99514 -0.82395734 4.4270489 -4.8923667 -2.0065542 -438.99514 0 258300 -438.99514 -438.99514 -0.25128096 -1.0578353 1.4846571 -1.1806647 -438.99514 0 258400 -438.99515 -438.99515 0.058010601 0.3459214 0.2351758 -0.40706539 -438.99515 0 258500 -438.99515 -438.99515 0.059799591 0.1112192 0.0068441996 0.061335368 -438.99515 0 258600 -438.99515 -438.99515 -0.27525774 -0.15094161 -0.32698559 -0.34784601 -438.99515 0 258700 -438.99515 -438.99515 -0.030347149 -0.0657917 -0.0059328387 -0.019316909 -438.99515 0 258800 -438.99515 -438.99515 -0.027550371 -0.02297172 -0.05644953 -0.0032298641 -438.99515 0 258900 -438.99515 -438.99515 -0.00055688476 0.0010027972 -0.00017557628 -0.0024978752 -438.99515 0 258981 -438.99515 -438.99515 0.0015755415 0.0018446828 0.00097678909 0.0019051526 -438.99515 0 Loop time of 0.409864 on 1 procs for 813 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 = -438.99503529 -438.995147114 -438.995147114 Force two-norm initial, final = 0.402504 3.63531e-06 Force max component initial, final = 0.375387 2.34612e-06 Final line search alpha, max atom move = 1 2.34612e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31365 | 0.31365 | 0.31365 | 0.0 | 76.53 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 3.20 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 3.94 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.20 Other | | 0.06576 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 258981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258981 -438.97567 -438.97567 -91.981396 -222.89462 -105.3333 52.283735 -438.97567 0 259000 -438.9757 -438.9757 -4.7020273 -6.8792977 -13.785775 6.558991 -438.9757 0 259100 -438.9757 -438.9757 0.0056182904 0.045687025 -0.11790497 0.089072818 -438.9757 0 259200 -438.9757 -438.9757 -0.09173724 -0.099419943 -0.094837553 -0.080954223 -438.9757 0 259300 -438.9757 -438.9757 0.047024784 0.049569114 0.044482222 0.047023017 -438.9757 0 259400 -438.9757 -438.9757 0.011109194 0.012254033 0.011313811 0.0097597379 -438.9757 0 259500 -438.9757 -438.9757 8.7059779e-06 1.0661642e-05 1.2432888e-05 3.0234033e-06 -438.9757 0 259522 -438.9757 -438.9757 2.8359845e-06 -1.4546888e-05 2.7814749e-05 -4.7599069e-06 -438.9757 0 Loop time of 0.305108 on 1 procs for 541 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 = -438.975669146 -438.975701496 -438.975701496 Force two-norm initial, final = 0.310481 3.9921e-08 Force max component initial, final = 0.274528 3.42567e-08 Final line search alpha, max atom move = 1 3.42567e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2583 | 0.2583 | 0.2583 | 0.0 | 84.66 Neigh | 0.0047736 | 0.0047736 | 0.0047736 | 0.0 | 1.56 Comm | 0.0098448 | 0.0098448 | 0.0098448 | 0.0 | 3.23 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.09 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.16 Other | | 0.0314 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 259522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259522 -438.96737 -438.96737 -32.44812 -92.409309 -56.719318 51.784267 -438.96737 0 259600 -438.96739 -438.96739 -0.48368251 0.33284871 -1.3844662 -0.39943005 -438.96739 0 259700 -438.96739 -438.96739 -0.0195538 0.020623984 -0.038742534 -0.040542849 -438.96739 0 259800 -438.96739 -438.96739 0.017724785 0.0087545717 0.011469594 0.032950188 -438.96739 0 259900 -438.96739 -438.96739 -0.0011741604 -0.0013068541 -0.001048529 -0.0011670979 -438.96739 0 260000 -438.96739 -438.96739 6.3744024e-07 1.8538199e-07 1.1615346e-06 5.6540411e-07 -438.96739 0 260032 -438.96739 -438.96739 1.0728363e-09 2.3546748e-08 2.9886166e-09 -2.3316855e-08 -438.96739 0 Loop time of 0.230499 on 1 procs for 510 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 = -438.967372967 -438.967386887 -438.967386887 Force two-norm initial, final = 0.1482 5.044e-11 Force max component initial, final = 0.11381 2.90008e-11 Final line search alpha, max atom move = 1 2.90008e-11 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18302 | 0.18302 | 0.18302 | 0.0 | 79.40 Neigh | 0.0045106 | 0.0045106 | 0.0045106 | 0.0 | 1.96 Comm | 0.0099394 | 0.0099394 | 0.0099394 | 0.0 | 4.31 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.08 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.22 Other | | 0.03233 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 260032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260032 -438.97092 -438.97092 42.548759 45.637478 27.505826 54.502972 -438.97092 0 260100 -438.97093 -438.97093 -0.48553139 -0.44329646 -0.86478384 -0.14851386 -438.97093 0 260200 -438.97093 -438.97093 0.044921797 0.05281003 0.074410906 0.0075444554 -438.97093 0 260300 -438.97093 -438.97093 0.028123492 -0.005050794 0.023212738 0.066208532 -438.97093 0 260388 -438.97093 -438.97093 0.00017782495 -0.008782595 -0.0047456845 0.014061754 -438.97093 0 Loop time of 0.234976 on 1 procs for 356 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 = -438.970917765 -438.970926245 -438.970926245 Force two-norm initial, final = 0.0942059 2.12845e-05 Force max component initial, final = 0.0671234 1.7318e-05 Final line search alpha, max atom move = 1 1.7318e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16104 | 0.16104 | 0.16104 | 0.0 | 68.53 Neigh | 0.007921 | 0.007921 | 0.007921 | 0.0 | 3.37 Comm | 0.010266 | 0.010266 | 0.010266 | 0.0 | 4.37 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.89 Other | | 0.05359 | | | 22.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 260388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260388 -438.98579 -438.98579 112.40578 181.74789 102.41396 53.055476 -438.98579 0 260400 -438.98581 -438.98581 -6.4819146 -17.024171 -0.85838201 -1.5631904 -438.98581 0 260500 -438.98582 -438.98582 -0.59383907 0.52603441 -0.4707166 -1.836835 -438.98582 0 260600 -438.98582 -438.98582 -0.0076733792 -0.023079505 0.023954766 -0.023895399 -438.98582 0 260700 -438.98582 -438.98582 -0.018285101 -0.015491365 0.0031650876 -0.042529025 -438.98582 0 260800 -438.98582 -438.98582 -0.00020425118 0.0041735277 -0.002844061 -0.0019422203 -438.98582 0 260851 -438.98582 -438.98582 0.00012897882 0.00015964209 8.5998376e-05 0.00014129598 -438.98582 0 Loop time of 0.36523 on 1 procs for 463 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 = -438.985792505 -438.985817361 -438.985817361 Force two-norm initial, final = 0.265432 2.84958e-07 Force max component initial, final = 0.223838 1.96603e-07 Final line search alpha, max atom move = 1 1.96603e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28695 | 0.28695 | 0.28695 | 0.0 | 78.57 Neigh | 0.0054858 | 0.0054858 | 0.0054858 | 0.0 | 1.50 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 6.36 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.11 Other | | 0.04901 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 260851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260851 -439.01188 -439.01188 135.70978 290.94193 93.724112 22.463288 -439.01188 0 260900 -439.01193 -439.01193 4.9981058 1.4516388 7.2396314 6.3030471 -439.01193 0 261000 -439.01193 -439.01193 0.063196836 0.35718139 -0.24136103 0.073770149 -439.01193 0 261100 -439.01193 -439.01193 0.10743365 0.09920109 0.22907327 -0.0059734202 -439.01193 0 261200 -439.01193 -439.01193 0.17692849 -0.033348337 0.28712487 0.27700894 -439.01193 0 261300 -439.01193 -439.01193 0.015619066 0.045881999 -0.041563744 0.042538942 -439.01193 0 261400 -439.01193 -439.01193 0.0062390648 0.009508257 0.0054198057 0.0037891316 -439.01193 0 261500 -439.01193 -439.01193 0.0025833832 0.004719129 -0.0036654376 0.0066964584 -439.01193 0 261513 -439.01193 -439.01193 -0.00039624696 -0.00043068633 -0.00089644417 0.00013838962 -439.01193 0 Loop time of 0.414266 on 1 procs for 662 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.011884372 -439.01193011 -439.01193011 Force two-norm initial, final = 0.377693 1.89425e-06 Force max component initial, final = 0.358342 1.10425e-06 Final line search alpha, max atom move = 1 1.10425e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32785 | 0.32785 | 0.32785 | 0.0 | 79.14 Neigh | 0.0057552 | 0.0057552 | 0.0057552 | 0.0 | 1.39 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 3.72 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.05 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.14 Other | | 0.06447 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 261513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261513 -439.04991 -439.04991 13.855845 259.60707 -87.911586 -130.12794 -439.04991 0 261600 -439.0502 -439.0502 -7.5569564 -7.6927274 -9.6257533 -5.3523887 -439.0502 0 261700 -439.0502 -439.0502 0.34597272 0.71537042 0.44431732 -0.1217696 -439.0502 0 261800 -439.0502 -439.0502 -1.2605653 -0.39453361 -1.1853721 -2.20179 -439.0502 0 261900 -439.0502 -439.0502 0.0012319588 -0.094221601 0.060894089 0.037023389 -439.0502 0 262000 -439.0502 -439.0502 -0.017819349 0.039103891 0.012879009 -0.10544095 -439.0502 0 262100 -439.0502 -439.0502 0.014384083 0.0023091697 0.031700352 0.0091427263 -439.0502 0 262103 -439.0502 -439.0502 0.03821295 0.072569849 0.036652898 0.0054161017 -439.0502 0 Loop time of 0.27981 on 1 procs for 590 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 = -439.049908447 -439.050201814 -439.050201814 Force two-norm initial, final = 0.378194 0.000105681 Force max component initial, final = 0.319772 8.93643e-05 Final line search alpha, max atom move = 1 8.93643e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21206 | 0.21206 | 0.21206 | 0.0 | 75.79 Neigh | 0.023048 | 0.023048 | 0.023048 | 0.0 | 8.24 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 4.41 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.07 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.18 Other | | 0.03165 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 262103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262103 -439.09685 -439.09685 -240.18496 67.658746 -400.0733 -388.14034 -439.09685 0 262200 -439.09828 -439.09828 -1.2829856 1.8745669 -6.3302162 0.60669235 -439.09828 0 262300 -439.0983 -439.0983 1.5316739 4.4204892 0.68574296 -0.51121044 -439.0983 0 262400 -439.0983 -439.0983 -2.4178948 0.050704435 -3.659841 -3.6445478 -439.0983 0 262500 -439.0983 -439.0983 0.062176151 -0.012910474 0.10718471 0.092254214 -439.0983 0 262600 -439.0983 -439.0983 0.029585007 0.031889858 0.018025187 0.038839975 -439.0983 0 262700 -439.0983 -439.0983 0.011977426 0.023648632 -0.0055903976 0.017874045 -439.0983 0 262800 -439.0983 -439.0983 0.009542523 0.00012375499 0.016149384 0.01235443 -439.0983 0 262900 -439.0983 -439.0983 0.00026016876 -0.00038388451 -0.00021140203 0.0013757928 -439.0983 0 263000 -439.0983 -439.0983 0.0004527137 0.00059302628 5.7236425e-05 0.00070787839 -439.0983 0 263100 -439.0983 -439.0983 0.00010503956 2.7991433e-05 0.00012665355 0.0001604737 -439.0983 0 263200 -439.0983 -439.0983 -3.5874211e-07 1.072471e-08 -2.165608e-07 -8.7039025e-07 -439.0983 0 263233 -439.0983 -439.0983 3.6923152e-08 2.1686209e-07 1.7473948e-08 -1.2356659e-07 -439.0983 0 Loop time of 0.626675 on 1 procs for 1130 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 = -439.096851304 -439.098297532 -439.098297532 Force two-norm initial, final = 0.705738 3.09437e-10 Force max component initial, final = 0.49279 2.6701e-10 Final line search alpha, max atom move = 1 2.6701e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48609 | 0.48609 | 0.48609 | 0.0 | 77.57 Neigh | 0.023147 | 0.023147 | 0.023147 | 0.0 | 3.69 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 3.40 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.05 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.17 Other | | 0.09475 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 263233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263233 -439.14535 -439.14535 -481.62935 -162.57305 -663.8612 -618.4538 -439.14535 0 263300 -439.14836 -439.14836 7.2547206 11.656383 9.1485949 0.95918431 -439.14836 0 263400 -439.14843 -439.14843 -0.04085623 -1.7649899 10.166169 -8.5237482 -439.14843 0 263500 -439.14843 -439.14843 0.3745771 -0.093855265 0.30596565 0.9116209 -439.14843 0 263600 -439.14843 -439.14843 -0.42109407 -1.1841368 -0.32843747 0.24929204 -439.14843 0 263700 -439.14843 -439.14843 0.0019406214 0.010474066 -0.012380584 0.0077283822 -439.14843 0 263800 -439.14843 -439.14843 0.00081559674 0.0004265098 0.0032226066 -0.0012023262 -439.14843 0 263900 -439.14843 -439.14843 0.0022085259 0.0010556448 0.00096640666 0.0046035263 -439.14843 0 264000 -439.14843 -439.14843 4.989477e-07 9.9956184e-09 6.4165698e-07 8.451905e-07 -439.14843 0 264100 -439.14843 -439.14843 1.9986705e-08 -3.7715416e-08 -7.29424e-08 1.7061793e-07 -439.14843 0 264200 -439.14843 -439.14843 -6.3750489e-10 -2.3187917e-10 -1.4840292e-09 -1.9660632e-10 -439.14843 0 264250 -439.14843 -439.14843 -2.3501019e-09 -6.7455428e-09 8.7210576e-10 -1.1768686e-09 -439.14843 0 Loop time of 0.538948 on 1 procs for 1017 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 = -439.145352755 -439.148433395 -439.148433395 Force two-norm initial, final = 1.15436 8.65347e-12 Force max component initial, final = 0.81758 8.30343e-12 Final line search alpha, max atom move = 1 8.30343e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41638 | 0.41638 | 0.41638 | 0.0 | 77.26 Neigh | 0.033069 | 0.033069 | 0.033069 | 0.0 | 6.14 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 4.15 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.06 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.18 Other | | 0.06586 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 264250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264250 -439.18822 -439.18822 -555.12596 -243.9641 -732.53827 -688.87551 -439.18822 0 264300 -439.19184 -439.19184 16.864601 17.120508 -10.81628 44.289574 -439.19184 0 264400 -439.19193 -439.19193 6.446961 -0.29999047 8.2636103 11.377263 -439.19193 0 264500 -439.19193 -439.19193 -3.1956931 -3.4930732 -4.7116689 -1.3823372 -439.19193 0 264600 -439.19194 -439.19194 0.22745481 0.63370433 0.041395796 0.0072643005 -439.19194 0 264700 -439.19194 -439.19194 -0.11923163 -0.097687275 -0.14569423 -0.11431338 -439.19194 0 264705 -439.19194 -439.19194 0.059996188 0.057652832 0.043864607 0.078471125 -439.19194 0 Loop time of 0.279524 on 1 procs for 455 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 = -439.188220329 -439.191936163 -439.191936163 Force two-norm initial, final = 1.29505 0.00017393 Force max component initial, final = 0.901897 9.65892e-05 Final line search alpha, max atom move = 1 9.65892e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20424 | 0.20424 | 0.20424 | 0.0 | 73.07 Neigh | 0.035119 | 0.035119 | 0.035119 | 0.0 | 12.56 Comm | 0.011645 | 0.011645 | 0.011645 | 0.0 | 4.17 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.05 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.15 Other | | 0.02797 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 264705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264705 -439.21948 -439.21948 -478.02534 -141.27102 -677.27788 -615.52713 -439.21948 0 264800 -439.22253 -439.22253 -10.809861 -11.117671 -4.341064 -16.970849 -439.22253 0 264900 -439.22254 -439.22254 0.20334227 -0.15018658 -0.19757245 0.95778582 -439.22254 0 265000 -439.22254 -439.22254 0.56123082 0.43626289 0.028725721 1.2187038 -439.22254 0 265100 -439.22254 -439.22254 0.0054577959 0.0055084022 0.0066411524 0.0042238329 -439.22254 0 265200 -439.22254 -439.22254 0.0012271574 -0.0028059904 0.002836243 0.0036512197 -439.22254 0 265300 -439.22254 -439.22254 6.2692928e-07 3.8668393e-05 -4.4476135e-06 -3.2339992e-05 -439.22254 0 265357 -439.22254 -439.22254 -6.6082418e-05 -0.0001411847 -2.4804287e-05 -3.2258273e-05 -439.22254 0 Loop time of 0.421878 on 1 procs for 652 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 = -439.21948131 -439.22254125 -439.22254125 Force two-norm initial, final = 1.15892 1.82187e-07 Force max component initial, final = 0.833594 1.73681e-07 Final line search alpha, max atom move = 1 1.73681e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33654 | 0.33654 | 0.33654 | 0.0 | 79.77 Neigh | 0.023676 | 0.023676 | 0.023676 | 0.0 | 5.61 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 3.39 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.15 Other | | 0.04652 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 265357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265357 -439.2338 -439.2338 -294.76381 134.00128 -582.80324 -435.48947 -439.2338 0 265400 -439.23555 -439.23555 19.151553 20.371523 -3.3401788 40.423314 -439.23555 0 265500 -439.2356 -439.2356 -2.5538908 -6.82782 -0.099713813 -0.73413844 -439.2356 0 265600 -439.2356 -439.2356 2.0612346 -0.3413063 3.518307 3.006703 -439.2356 0 265700 -439.2356 -439.2356 1.6396863 2.477125 0.16337631 2.2785577 -439.2356 0 265800 -439.2356 -439.2356 -0.036226253 -0.017093299 -0.052799907 -0.038785554 -439.2356 0 265900 -439.2356 -439.2356 0.0072804138 0.0044475146 0.010403754 0.0069899732 -439.2356 0 266000 -439.2356 -439.2356 0.0050938265 0.0026030301 0.0056237643 0.0070546852 -439.2356 0 266100 -439.2356 -439.2356 -1.8000299e-06 -7.703998e-06 -1.7920737e-05 2.0224645e-05 -439.2356 0 266126 -439.2356 -439.2356 -3.9182698e-05 -3.1791496e-05 -3.8700944e-05 -4.7055655e-05 -439.2356 0 Loop time of 0.387812 on 1 procs for 769 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 = -439.233799609 -439.235601824 -439.235601824 Force two-norm initial, final = 0.923057 8.88581e-08 Force max component initial, final = 0.717123 5.78966e-08 Final line search alpha, max atom move = 1 5.78966e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30138 | 0.30138 | 0.30138 | 0.0 | 77.71 Neigh | 0.021248 | 0.021248 | 0.021248 | 0.0 | 5.48 Comm | 0.018935 | 0.018935 | 0.018935 | 0.0 | 4.88 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.07 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.20 Other | | 0.04523 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 266126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266126 -439.22582 -439.22582 -10.932558 548.73618 -456.97487 -124.55899 -439.22582 0 266200 -439.22668 -439.22668 2.5613086 5.2641636 6.561194 -4.1414316 -439.22668 0 266300 -439.22669 -439.22669 -14.063009 -10.011269 -18.023085 -14.154674 -439.22669 0 266400 -439.22669 -439.22669 11.7071 11.980679 17.778639 5.3619841 -439.22669 0 266500 -439.2267 -439.2267 -0.39791648 -0.42974905 -0.37271433 -0.39128606 -439.2267 0 266600 -439.2267 -439.2267 -0.028666088 -0.039866382 0.011349562 -0.057481445 -439.2267 0 266700 -439.2267 -439.2267 -0.00088341169 -0.00040721817 -0.0010788418 -0.0011641751 -439.2267 0 266800 -439.2267 -439.2267 -0.00010134831 2.0130151e-06 -0.00020422234 -0.00010183561 -439.2267 0 266882 -439.2267 -439.2267 3.5117524e-06 2.5906475e-05 -1.802119e-05 2.6499721e-06 -439.2267 0 Loop time of 0.394395 on 1 procs for 756 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 = -439.225823489 -439.226695264 -439.226695264 Force two-norm initial, final = 0.895484 3.92505e-08 Force max component initial, final = 0.675093 3.1849e-08 Final line search alpha, max atom move = 1 3.1849e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30341 | 0.30341 | 0.30341 | 0.0 | 76.93 Neigh | 0.024076 | 0.024076 | 0.024076 | 0.0 | 6.10 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 4.14 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.06 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.18 Other | | 0.04961 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 102 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 : 266882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266882 -439.19108 -439.19108 351.91049 1002.1091 -308.66493 362.2873 -439.19108 0 266900 -439.19371 -439.19371 2.3629335 19.394433 -2.4004404 -9.9051926 -439.19371 0 267000 -439.19388 -439.19388 4.8936048 0.20175187 5.1704927 9.3085698 -439.19388 0 267100 -439.19389 -439.19389 -5.1828575 -17.816589 -8.3013151 10.569331 -439.19389 0 267200 -439.1939 -439.1939 -2.4418762 -3.1628839 -1.0542313 -3.1085135 -439.1939 0 267300 -439.1939 -439.1939 -0.31027377 -0.44140782 -0.54171634 0.052302858 -439.1939 0 267400 -439.1939 -439.1939 -0.26685683 -0.47247891 -0.0046221984 -0.3234694 -439.1939 0 267500 -439.1939 -439.1939 -0.4557774 -0.13797416 -0.22486449 -1.0044936 -439.1939 0 267600 -439.1939 -439.1939 -0.52572902 -0.35808594 -0.42468927 -0.79441186 -439.1939 0 267700 -439.1939 -439.1939 -0.016490674 0.0010800502 -0.14185675 0.091304678 -439.1939 0 267800 -439.1939 -439.1939 0.19021252 0.09712043 0.26475551 0.20876163 -439.1939 0 267900 -439.1939 -439.1939 -0.030151482 -0.037434126 -0.11136283 0.058342508 -439.1939 0 267935 -439.1939 -439.1939 0.030560667 0.028436953 0.024196552 0.039048495 -439.1939 0 Loop time of 0.639633 on 1 procs for 1053 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 = -439.191075007 -439.193899089 -439.193899089 Force two-norm initial, final = 1.37688 7.56158e-05 Force max component initial, final = 1.23285 4.80513e-05 Final line search alpha, max atom move = 1 4.80513e-05 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49152 | 0.49152 | 0.49152 | 0.0 | 76.84 Neigh | 0.030941 | 0.030941 | 0.030941 | 0.0 | 4.84 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 3.33 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.05 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.16 Other | | 0.09453 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 120 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 : 267935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267935 -439.13644 -439.13644 579.44628 1169.5886 -189.44238 758.19257 -439.13644 0 268000 -439.14205 -439.14205 -8.2630705 -13.535379 -22.186165 10.932332 -439.14205 0 268100 -439.14214 -439.14214 -2.8393548 -3.5943424 -1.8231978 -3.1005242 -439.14214 0 268200 -439.14215 -439.14215 -0.16551047 -0.33076106 0.62358821 -0.78935857 -439.14215 0 268300 -439.14215 -439.14215 0.3963615 0.11166687 0.41645826 0.66095938 -439.14215 0 268400 -439.14215 -439.14215 0.096494043 0.18909807 0.17149668 -0.071112624 -439.14215 0 268500 -439.14215 -439.14215 0.0035670019 0.0051819907 0.0019752116 0.0035438034 -439.14215 0 268600 -439.14215 -439.14215 0.000135872 0.00029104074 -0.00058944117 0.00070601642 -439.14215 0 268642 -439.14215 -439.14215 -2.4910844e-05 -0.00022663064 -0.0021283613 0.0022802594 -439.14215 0 Loop time of 0.410834 on 1 procs for 707 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 = -439.136439702 -439.142151001 -439.142151001 Force two-norm initial, final = 1.75235 3.984e-06 Force max component initial, final = 1.43919 2.8067e-06 Final line search alpha, max atom move = 1 2.8067e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30414 | 0.30414 | 0.30414 | 0.0 | 74.03 Neigh | 0.043111 | 0.043111 | 0.043111 | 0.0 | 10.49 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 4.25 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.05 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.17 Other | | 0.0452 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 157 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 : 268642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268642 -439.07776 -439.07776 533.992 881.51595 -115.77202 836.23208 -439.07776 0 268700 -439.08365 -439.08365 -53.291165 -30.835515 -71.750777 -57.287203 -439.08365 0 268800 -439.08374 -439.08374 -64.86649 -72.22051 -51.469576 -70.909383 -439.08374 0 268900 -439.08375 -439.08375 -1.6264612 -0.37743308 -4.030698 -0.47125268 -439.08375 0 269000 -439.08375 -439.08375 -0.010305053 0.69348757 -0.39923714 -0.32516559 -439.08375 0 269100 -439.08375 -439.08375 -0.0022454863 0.01707259 0.011206417 -0.035015466 -439.08375 0 269115 -439.08375 -439.08375 -0.001414455 -0.0040176759 0.0018347857 -0.0020604747 -439.08375 0 Loop time of 0.522628 on 1 procs for 473 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.077758846 -439.083754314 -439.083754314 Force two-norm initial, final = 1.53011 6.31055e-06 Force max component initial, final = 1.0851 4.94372e-06 Final line search alpha, max atom move = 1 4.94372e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40822 | 0.40822 | 0.40822 | 0.0 | 78.11 Neigh | 0.068246 | 0.068246 | 0.068246 | 0.0 | 13.06 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.31 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.09 Other | | 0.03342 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 269115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269115 -439.01635 -439.01635 271.5087 163.23609 -40.413632 691.70366 -439.01635 0 269200 -439.01987 -439.01987 36.985243 52.086744 50.14759 8.7213939 -439.01987 0 269300 -439.01995 -439.01995 -28.63475 -29.708332 -22.445109 -33.750811 -439.01995 0 269400 -439.01997 -439.01997 0.16333905 0.10177589 0.41966397 -0.031422721 -439.01997 0 269500 -439.01997 -439.01997 -0.47836213 -0.51879091 -0.4869943 -0.42930119 -439.01997 0 269564 -439.01997 -439.01997 -0.010699665 -0.018359483 0.077772559 -0.09151207 -439.01997 0 Loop time of 0.531477 on 1 procs for 449 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 = -439.016347529 -439.019968974 -439.019968974 Force two-norm initial, final = 0.907099 0.000165217 Force max component initial, final = 0.851753 0.000112673 Final line search alpha, max atom move = 1 0.000112673 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39969 | 0.39969 | 0.39969 | 0.0 | 75.20 Neigh | 0.05932 | 0.05932 | 0.05932 | 0.0 | 11.16 Comm | 0.028882 | 0.028882 | 0.028882 | 0.0 | 5.43 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04292 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 269564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269564 -438.93383 -438.93383 10.568604 -541.49599 11.380504 561.8213 -438.93383 0 269600 -438.93581 -438.93581 -147.23175 -231.98713 -106.01009 -103.69804 -438.93581 0 269700 -438.93595 -438.93595 -15.997095 -7.1703577 -16.539311 -24.281616 -438.93595 0 269800 -438.93596 -438.93596 0.45844854 0.089907319 0.54879198 0.73664632 -438.93596 0 269900 -438.93596 -438.93596 0.077620206 0.16448829 0.061300827 0.0070714992 -438.93596 0 270000 -438.93596 -438.93596 -6.0655854e-05 0.0016682422 -0.00097958611 -0.00087062364 -438.93596 0 270100 -438.93596 -438.93596 0.00015957455 0.00019226852 0.00013003764 0.00015641748 -438.93596 0 270200 -438.93596 -438.93596 5.7783852e-06 4.1056931e-05 4.9335948e-07 -2.4215135e-05 -438.93596 0 270269 -438.93596 -438.93596 -2.3497242e-06 -2.2294539e-06 -2.3526973e-06 -2.4670215e-06 -438.93596 0 Loop time of 0.38536 on 1 procs for 705 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 = -438.933829223 -438.935961404 -438.935961404 Force two-norm initial, final = 0.975997 5.26475e-09 Force max component initial, final = 0.691938 3.03706e-09 Final line search alpha, max atom move = 1 3.03706e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26824 | 0.26824 | 0.26824 | 0.0 | 69.61 Neigh | 0.041454 | 0.041454 | 0.041454 | 0.0 | 10.76 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 3.98 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.05 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.18 Other | | 0.05945 | | | 15.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 116 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 : 270269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270269 -438.82749 -438.82749 -88.56481 -845.08191 6.7359394 572.65154 -438.82749 0 270300 -438.82965 -438.82965 -4.2466685 -0.96394792 -0.53411676 -11.241941 -438.82965 0 270400 -438.8298 -438.8298 3.9473995 11.157435 8.6262199 -7.9414565 -438.8298 0 270500 -438.82981 -438.82981 -1.399043 -0.53052469 -2.9736604 -0.69294375 -438.82981 0 270600 -438.82981 -438.82981 -0.1260242 -0.1063936 -0.34280365 0.07112465 -438.82981 0 270700 -438.82981 -438.82981 -0.013498189 -0.01475105 -0.010138396 -0.015605121 -438.82981 0 270800 -438.82981 -438.82981 0.00017726912 0.00024303347 0.00019122535 9.7548545e-05 -438.82981 0 270900 -438.82981 -438.82981 -9.2370998e-05 -0.00010081299 -8.3969447e-05 -9.2330552e-05 -438.82981 0 270944 -438.82981 -438.82981 -3.1988921e-06 -1.3697204e-06 -9.1134528e-06 8.8649696e-07 -438.82981 0 Loop time of 0.536055 on 1 procs for 675 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 = -438.827492741 -438.829806449 -438.829806449 Force two-norm initial, final = 1.26773 1.72292e-08 Force max component initial, final = 1.0408 1.12199e-08 Final line search alpha, max atom move = 1 1.12199e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40327 | 0.40327 | 0.40327 | 0.0 | 75.23 Neigh | 0.023024 | 0.023024 | 0.023024 | 0.0 | 4.30 Comm | 0.028946 | 0.028946 | 0.028946 | 0.0 | 5.40 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.04 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.11 Other | | 0.08003 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 270944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270944 -438.71785 -438.71785 -91.89057 -864.31923 -25.544031 614.19155 -438.71785 0 271000 -438.72015 -438.72015 -7.9218028 -3.3807233 -14.836657 -5.5480278 -438.72015 0 271100 -438.72024 -438.72024 2.1027003 4.4174578 9.7357295 -7.8450863 -438.72024 0 271200 -438.72027 -438.72027 3.7759072 0.95892717 7.0694391 3.2993552 -438.72027 0 271300 -438.72027 -438.72027 0.19710558 0.40292573 -0.016823975 0.205215 -438.72027 0 271400 -438.72027 -438.72027 -0.01757456 -0.017991243 -0.049851548 0.015119112 -438.72027 0 271500 -438.72027 -438.72027 -0.086789696 -0.11911861 -0.042686743 -0.098563735 -438.72027 0 271600 -438.72027 -438.72027 -0.02197053 0.02262354 -0.038998195 -0.049536937 -438.72027 0 271673 -438.72027 -438.72027 0.020166516 0.017166952 0.022774413 0.020558184 -438.72027 0 Loop time of 0.699949 on 1 procs for 729 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 = -438.717854371 -438.720267595 -438.720267595 Force two-norm initial, final = 1.31692 4.86436e-05 Force max component initial, final = 1.06444 2.80381e-05 Final line search alpha, max atom move = 1 2.80381e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52427 | 0.52427 | 0.52427 | 0.0 | 74.90 Neigh | 0.059302 | 0.059302 | 0.059302 | 0.0 | 8.47 Comm | 0.040524 | 0.040524 | 0.040524 | 0.0 | 5.79 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.04 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.10 Other | | 0.07488 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 271673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271673 -438.6203 -438.6203 -3.2629951 -675.64452 -21.432419 687.28795 -438.6203 0 271700 -438.62269 -438.62269 -7.6057944 -17.160726 4.3106844 -9.9673417 -438.62269 0 271800 -438.62288 -438.62288 3.0646896 -28.643961 11.668511 26.169518 -438.62288 0 271900 -438.62289 -438.62289 1.1208321 -0.74061714 2.7385455 1.3645679 -438.62289 0 272000 -438.62289 -438.62289 0.60669339 0.82066117 1.0933662 -0.093947246 -438.62289 0 272100 -438.62289 -438.62289 -0.024933875 -0.017090494 -0.18873679 0.13102566 -438.62289 0 272200 -438.62289 -438.62289 -0.13900873 -0.20552137 0.15244595 -0.36395076 -438.62289 0 272300 -438.62289 -438.62289 0.011369559 0.027944016 -0.019446636 0.025611299 -438.62289 0 272386 -438.62289 -438.62289 0.0028651057 0.00015438459 0.0046526833 0.0037882493 -438.62289 0 Loop time of 0.563473 on 1 procs for 713 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 = -438.62030008 -438.622889115 -438.622889115 Force two-norm initial, final = 1.20199 1.37141e-05 Force max component initial, final = 0.846388 5.72865e-06 Final line search alpha, max atom move = 1 5.72865e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4084 | 0.4084 | 0.4084 | 0.0 | 72.48 Neigh | 0.031201 | 0.031201 | 0.031201 | 0.0 | 5.54 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 5.72 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.04 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.13 Other | | 0.09065 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 272386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272386 -438.53985 -438.53985 106.77775 -433.69001 7.7585725 746.2647 -438.53985 0 272400 -438.542 -438.542 67.129616 19.322474 81.843377 100.223 -438.542 0 272500 -438.54253 -438.54253 -1.8354647 -1.0694473 -5.3640729 0.92712597 -438.54253 0 272600 -438.54258 -438.54258 -1.728602 1.8447022 -5.3141909 -1.7163172 -438.54258 0 272700 -438.54258 -438.54258 -0.68164874 -1.0196149 -0.2758581 -0.7494732 -438.54258 0 272800 -438.54258 -438.54258 0.02708847 0.020265109 0.054315638 0.0066846615 -438.54258 0 272900 -438.54258 -438.54258 -6.7647501e-05 0.0001262839 0.00017716993 -0.00050639633 -438.54258 0 273000 -438.54258 -438.54258 1.8235564e-07 -1.3258533e-05 -1.4283761e-05 2.8089361e-05 -438.54258 0 273100 -438.54258 -438.54258 3.4257688e-07 7.0030133e-07 2.5165815e-06 -2.1891522e-06 -438.54258 0 273199 -438.54258 -438.54258 -3.1146021e-09 6.264571e-09 -1.0425353e-08 -5.1830237e-09 -438.54258 0 Loop time of 0.671198 on 1 procs for 813 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 = -438.539852432 -438.542577651 -438.542577651 Force two-norm initial, final = 1.0829 1.81594e-11 Force max component initial, final = 0.919039 1.28385e-11 Final line search alpha, max atom move = 1 1.28385e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49544 | 0.49544 | 0.49544 | 0.0 | 73.81 Neigh | 0.081871 | 0.081871 | 0.081871 | 0.0 | 12.20 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 3.39 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.07014 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 136 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 : 273199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273199 -438.47633 -438.47633 162.31997 -274.90931 29.168385 732.70084 -438.47633 0 273200 -438.47658 -438.47658 -454.14951 -599.39673 -441.90617 -321.14564 -438.47658 0 273300 -438.4788 -438.4788 27.814929 25.002238 65.74302 -7.3004719 -438.4788 0 273400 -438.47883 -438.47883 0.50358256 0.33690662 0.66986696 0.50397411 -438.47883 0 273500 -438.47883 -438.47883 -0.13860205 0.029247264 0.05690826 -0.50196168 -438.47883 0 273600 -438.47883 -438.47883 0.025213489 -0.12437954 0.18009984 0.019920165 -438.47883 0 273700 -438.47883 -438.47883 -0.014719933 -0.026446665 -0.05093826 0.033225128 -438.47883 0 273800 -438.47883 -438.47883 0.0022281418 0.021916352 0.040764717 -0.055996643 -438.47883 0 273900 -438.47883 -438.47883 0.0019742107 -0.010008942 0.0036395313 0.012292043 -438.47883 0 274000 -438.47883 -438.47883 0.0001040892 0.0001073048 0.00013452958 7.0433214e-05 -438.47883 0 274091 -438.47883 -438.47883 -1.3167567e-08 -1.4830409e-08 -3.2898894e-08 8.2266012e-09 -438.47883 0 Loop time of 0.664568 on 1 procs for 892 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 = -438.476331426 -438.478832429 -438.478832429 Force two-norm initial, final = 0.986084 9.82795e-11 Force max component initial, final = 0.902416 4.05207e-11 Final line search alpha, max atom move = 1 4.05207e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5435 | 0.5435 | 0.5435 | 0.0 | 81.78 Neigh | 0.035619 | 0.035619 | 0.035619 | 0.0 | 5.36 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 5.19 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.04 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.04987 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 274091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274091 -438.42848 -438.42848 184.3745 -153.96285 38.903965 668.18237 -438.42848 0 274100 -438.42997 -438.42997 -71.112189 -48.012105 -57.318414 -108.00605 -438.42997 0 274200 -438.43049 -438.43049 4.6188024 6.1931614 8.1476344 -0.48438863 -438.43049 0 274300 -438.43051 -438.43051 -0.41867813 -0.039322317 -0.075032838 -1.1416792 -438.43051 0 274400 -438.43051 -438.43051 -1.421403 -3.773345 0.17758902 -0.66845316 -438.43051 0 274500 -438.43051 -438.43051 0.14994542 0.14078437 0.274208 0.034843886 -438.43051 0 274600 -438.43051 -438.43051 0.021753002 -0.070978921 -0.081190391 0.21742832 -438.43051 0 274700 -438.43051 -438.43051 -0.0034623335 -0.0038325846 -0.0047369435 -0.0018174725 -438.43051 0 274800 -438.43051 -438.43051 -9.1417942e-05 -7.5302687e-05 -0.00010737882 -9.1572317e-05 -438.43051 0 274850 -438.43051 -438.43051 1.231679e-05 1.3018594e-05 1.3128512e-05 1.0803262e-05 -438.43051 0 Loop time of 0.788078 on 1 procs for 759 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 = -438.428475031 -438.430514276 -438.430514276 Force two-norm initial, final = 0.866895 2.64391e-08 Force max component initial, final = 0.823051 1.61727e-08 Final line search alpha, max atom move = 1 1.61727e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59685 | 0.59685 | 0.59685 | 0.0 | 75.74 Neigh | 0.048288 | 0.048288 | 0.048288 | 0.0 | 6.13 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 2.18 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.1249 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 130 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 : 274850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274850 -438.39506 -438.39506 163.88335 -84.576958 35.757948 540.46905 -438.39506 0 274900 -438.39634 -438.39634 42.169138 32.031557 71.706716 22.76914 -438.39634 0 275000 -438.3964 -438.3964 -0.52487782 -0.054112272 -0.080294232 -1.440227 -438.3964 0 275100 -438.3964 -438.3964 0.38682107 1.2522411 0.10780514 -0.199583 -438.3964 0 275200 -438.3964 -438.3964 -0.58774404 -0.8299513 -0.8348568 -0.098424028 -438.3964 0 275300 -438.3964 -438.3964 0.09040878 0.12335066 0.17498816 -0.027112488 -438.3964 0 275400 -438.3964 -438.3964 0.049423945 0.099575615 0.019433249 0.029262971 -438.3964 0 275500 -438.3964 -438.3964 0.091548443 0.17512656 0.045525079 0.053993688 -438.3964 0 275600 -438.3964 -438.3964 0.14269038 0.10765862 0.22276464 0.097647893 -438.3964 0 275700 -438.3964 -438.3964 0.00010417485 7.9968771e-05 7.5891442e-05 0.00015666435 -438.3964 0 275800 -438.3964 -438.3964 -5.5621058e-07 -4.6892471e-07 -7.6788895e-07 -4.3181809e-07 -438.3964 0 275900 -438.3964 -438.3964 1.9502703e-08 2.1867344e-08 2.7305327e-08 9.3354371e-09 -438.3964 0 275933 -438.3964 -438.3964 5.7584563e-09 2.3612181e-09 1.0159735e-08 4.7544158e-09 -438.3964 0 Loop time of 0.530655 on 1 procs for 1083 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 = -438.395059709 -438.396403537 -438.396403537 Force two-norm initial, final = 0.693001 1.58236e-11 Force max component initial, final = 0.665822 1.25172e-11 Final line search alpha, max atom move = 1 1.25172e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4255 | 0.4255 | 0.4255 | 0.0 | 80.18 Neigh | 0.025322 | 0.025322 | 0.025322 | 0.0 | 4.77 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 3.77 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.06 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.17 Other | | 0.05862 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 275933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275933 -438.37428 -438.37428 117.81054 -47.307694 25.899693 374.83963 -438.37428 0 276000 -438.37491 -438.37491 -0.84040258 15.653454 -7.8611861 -10.313476 -438.37491 0 276100 -438.37493 -438.37493 -0.046251623 -2.5148257 0.87908739 1.4969834 -438.37493 0 276200 -438.37493 -438.37493 -2.0804019 -0.33566385 -4.7976074 -1.1079346 -438.37493 0 276300 -438.37493 -438.37493 0.0075479046 -0.017740609 -0.010810433 0.051194755 -438.37493 0 276400 -438.37493 -438.37493 -0.012794042 -0.03645036 -0.0032597904 0.0013280253 -438.37493 0 276500 -438.37493 -438.37493 -0.0005457497 0.0005653164 -0.0011257698 -0.0010767957 -438.37493 0 276600 -438.37493 -438.37493 3.1946638e-06 9.4139036e-06 1.0124875e-05 -9.9547867e-06 -438.37493 0 276649 -438.37493 -438.37493 8.4974047e-08 -6.5305479e-07 -2.3900185e-09 9.1036695e-07 -438.37493 0 Loop time of 0.525395 on 1 procs for 716 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 = -438.374275286 -438.374932556 -438.374932556 Force two-norm initial, final = 0.479202 4.03949e-09 Force max component initial, final = 0.461828 1.12156e-09 Final line search alpha, max atom move = 1 1.12156e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42968 | 0.42968 | 0.42968 | 0.0 | 81.78 Neigh | 0.020488 | 0.020488 | 0.020488 | 0.0 | 3.90 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 2.88 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.06 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.13 Other | | 0.0591 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 276649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276649 -438.36403 -438.36403 68.490164 -17.384052 16.023728 206.83082 -438.36403 0 276700 -438.36424 -438.36424 -8.2385981 -4.2295736 -21.068488 0.58226734 -438.36424 0 276800 -438.36425 -438.36425 -0.63411655 -0.85293986 -0.88035106 -0.16905872 -438.36425 0 276900 -438.36425 -438.36425 -3.1784305 -3.6373058 -2.4763937 -3.4215919 -438.36425 0 277000 -438.36425 -438.36425 -0.057369908 -0.054021284 -0.05034995 -0.067738489 -438.36425 0 277100 -438.36425 -438.36425 -1.4010713e-05 0.00017913132 -3.2922385e-05 -0.00018824107 -438.36425 0 277200 -438.36425 -438.36425 6.8267785e-09 -8.6357054e-06 6.3907372e-06 2.2654486e-06 -438.36425 0 277300 -438.36425 -438.36425 1.7079576e-08 2.3396696e-08 2.2801152e-08 5.0408814e-09 -438.36425 0 277396 -438.36425 -438.36425 -8.8026131e-09 -3.1323317e-09 -1.2723021e-08 -1.0552487e-08 -438.36425 0 Loop time of 0.499373 on 1 procs for 747 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 = -438.364025925 -438.364250829 -438.364250829 Force two-norm initial, final = 0.264415 2.12676e-11 Force max component initial, final = 0.25485 1.56775e-11 Final line search alpha, max atom move = 1 1.56775e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37306 | 0.37306 | 0.37306 | 0.0 | 74.71 Neigh | 0.0371 | 0.0371 | 0.0371 | 0.0 | 7.43 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 3.38 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Modify | 0.0042346 | 0.0042346 | 0.0042346 | 0.0 | 0.85 Other | | 0.06764 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 277396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277396 -438.3627 -438.3627 10.36455 -2.0463697 2.3915877 30.748432 -438.3627 0 277400 -438.3627 -438.3627 -16.513716 -31.260811 -31.6844 13.404062 -438.3627 0 277500 -438.36275 -438.36275 -0.777443 -0.36288883 -1.8966582 -0.072781968 -438.36275 0 277600 -438.36275 -438.36275 -0.44702377 -0.9091593 -0.081738953 -0.35017306 -438.36275 0 277700 -438.36275 -438.36275 -0.12926236 -0.013000475 -0.34681732 -0.027969294 -438.36275 0 277800 -438.36275 -438.36275 -0.0021171786 -0.00053074962 -0.0268278 0.021007014 -438.36275 0 277873 -438.36275 -438.36275 0.00059129019 0.00069167916 0.00051364542 0.000568546 -438.36275 0 Loop time of 0.218801 on 1 procs for 477 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 = -438.362700404 -438.362749764 -438.362749764 Force two-norm initial, final = 0.048584 1.35586e-06 Force max component initial, final = 0.0378888 8.5231e-07 Final line search alpha, max atom move = 1 8.5231e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17538 | 0.17538 | 0.17538 | 0.0 | 80.15 Neigh | 0.0087996 | 0.0087996 | 0.0087996 | 0.0 | 4.02 Comm | 0.0085092 | 0.0085092 | 0.0085092 | 0.0 | 3.89 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.06 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.18 Other | | 0.02558 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 38 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 : 277873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277873 -438.37001 -438.37001 -47.247313 11.892773 -10.932329 -142.70238 -438.37001 0 277900 -438.37012 -438.37012 50.190743 63.022342 20.379737 67.170149 -438.37012 0 278000 -438.37014 -438.37014 1.6410159 -0.80305616 2.9960293 2.7300745 -438.37014 0 278100 -438.37014 -438.37014 0.38261771 3.0918997 0.34525341 -2.2893 -438.37014 0 278200 -438.37014 -438.37014 0.18641982 0.21143694 0.25379531 0.094027223 -438.37014 0 278300 -438.37014 -438.37014 0.056303835 0.027586044 0.26456012 -0.12323466 -438.37014 0 278400 -438.37014 -438.37014 2.6102075e-05 -0.00095548706 0.00057319577 0.00046059751 -438.37014 0 278500 -438.37014 -438.37014 -2.8768613e-06 -3.4647716e-06 -2.6666828e-06 -2.4991296e-06 -438.37014 0 278593 -438.37014 -438.37014 -6.9274061e-08 9.567799e-09 -1.4326571e-07 -7.4124271e-08 -438.37014 0 Loop time of 0.359488 on 1 procs for 720 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 = -438.370010343 -438.37014034 -438.37014034 Force two-norm initial, final = 0.183288 2.01534e-10 Force max component initial, final = 0.175842 1.76531e-10 Final line search alpha, max atom move = 1 1.76531e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28397 | 0.28397 | 0.28397 | 0.0 | 78.99 Neigh | 0.0162 | 0.0162 | 0.0162 | 0.0 | 4.51 Comm | 0.014412 | 0.014412 | 0.014412 | 0.0 | 4.01 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.09 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.18 Other | | 0.04393 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 278593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278593 -438.38723 -438.38723 -95.095445 38.331323 -20.149819 -303.46784 -438.38723 0 278600 -438.38735 -438.38735 153.10326 243.54081 254.94439 -39.175416 -438.38735 0 278700 -438.38769 -438.38769 -2.470379 -2.3407923 -2.6131564 -2.4571881 -438.38769 0 278800 -438.38769 -438.38769 2.029623 -1.0903075 3.9132469 3.2659296 -438.38769 0 278900 -438.3877 -438.3877 0.64278592 1.5901223 0.90570974 -0.56747431 -438.3877 0 279000 -438.3877 -438.3877 0.033241758 0.043426904 0.030452609 0.025845762 -438.3877 0 279100 -438.3877 -438.3877 0.0055989688 0.0079695568 0.007777618 0.0010497316 -438.3877 0 279200 -438.3877 -438.3877 -0.00075302697 -0.0012485105 -0.00038609389 -0.00062447654 -438.3877 0 279288 -438.3877 -438.3877 0.0010895182 0.000597394 0.00097606899 0.0016950917 -438.3877 0 Loop time of 0.411123 on 1 procs for 695 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 = -438.38723486 -438.387695458 -438.387695458 Force two-norm initial, final = 0.387948 2.52838e-06 Force max component initial, final = 0.373929 2.08879e-06 Final line search alpha, max atom move = 1 2.08879e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32184 | 0.32184 | 0.32184 | 0.0 | 78.28 Neigh | 0.028974 | 0.028974 | 0.028974 | 0.0 | 7.05 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 3.83 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.16 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.16 Other | | 0.04324 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 279288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279288 -438.41624 -438.41624 -136.61698 73.717504 -27.891977 -455.67647 -438.41624 0 279300 -438.41704 -438.41704 -23.368236 -25.78517 -12.334075 -31.985464 -438.41704 0 279400 -438.41725 -438.41725 -3.6907963 -1.447468 -6.3186789 -3.3062422 -438.41725 0 279500 -438.41726 -438.41726 -1.4182305 -0.54454261 -1.9508424 -1.7593064 -438.41726 0 279600 -438.41726 -438.41726 -0.022428557 0.091302219 -0.10478056 -0.053807333 -438.41726 0 279700 -438.41726 -438.41726 -0.011159955 -0.017678421 -0.012665985 -0.0031354594 -438.41726 0 279800 -438.41726 -438.41726 -0.0096017968 -0.0060923823 -0.010631345 -0.012081663 -438.41726 0 279900 -438.41726 -438.41726 -0.0002144039 0.00063241815 -0.00064700789 -0.00062862197 -438.41726 0 280000 -438.41726 -438.41726 0.0012376924 0.0012513741 0.001193353 0.0012683501 -438.41726 0 280100 -438.41726 -438.41726 3.5006008e-07 1.1285338e-06 2.5930353e-06 -2.6713888e-06 -438.41726 0 280200 -438.41726 -438.41726 -1.1546636e-08 -1.0823781e-08 -2.377789e-08 -3.8238325e-11 -438.41726 0 280255 -438.41726 -438.41726 6.1672558e-09 2.9134921e-09 9.8620338e-09 5.7262414e-09 -438.41726 0 Loop time of 0.563993 on 1 procs for 967 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 = -438.416238199 -438.417263396 -438.417263396 Force two-norm initial, final = 0.584365 1.49604e-11 Force max component initial, final = 0.561442 1.21501e-11 Final line search alpha, max atom move = 1 1.21501e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43372 | 0.43372 | 0.43372 | 0.0 | 76.90 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 4.73 Comm | 0.031673 | 0.031673 | 0.031673 | 0.0 | 5.62 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.06 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.18 Other | | 0.07059 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 280255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280255 -438.45886 -438.45886 -162.24601 129.42569 -32.263302 -583.90041 -438.45886 0 280300 -438.46047 -438.46047 5.2158981 -1.0991148 12.373662 4.3731471 -438.46047 0 280400 -438.46056 -438.46056 -4.6202575 -5.6139433 -3.888801 -4.3580282 -438.46056 0 280500 -438.46056 -438.46056 -0.27075787 -0.36509694 -0.09050756 -0.35666911 -438.46056 0 280600 -438.46056 -438.46056 0.18972014 0.18025449 0.57129867 -0.18239276 -438.46056 0 280700 -438.46056 -438.46056 0.043042819 0.084699825 0.0030685329 0.0413601 -438.46056 0 280800 -438.46056 -438.46056 0.041763567 0.024229605 0.061014107 0.04004699 -438.46056 0 280900 -438.46056 -438.46056 0.0051617894 0.024694018 -0.0099342363 0.00072558686 -438.46056 0 281000 -438.46056 -438.46056 -0.00051944404 -0.0015792165 -0.00070525181 0.00072613618 -438.46056 0 281100 -438.46056 -438.46056 4.4083682e-05 6.0703633e-05 2.654117e-05 4.5006244e-05 -438.46056 0 281104 -438.46056 -438.46056 -3.3172651e-06 -5.3927118e-06 -5.1249435e-06 5.6585986e-07 -438.46056 0 Loop time of 0.621232 on 1 procs for 849 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 = -438.458859115 -438.460561987 -438.460561987 Force two-norm initial, final = 0.755844 1.31655e-08 Force max component initial, final = 0.719356 6.64175e-09 Final line search alpha, max atom move = 1 6.64175e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47574 | 0.47574 | 0.47574 | 0.0 | 76.58 Neigh | 0.060695 | 0.060695 | 0.060695 | 0.0 | 9.77 Comm | 0.03028 | 0.03028 | 0.03028 | 0.0 | 4.87 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.05 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.15 Other | | 0.0533 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 138 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 : 281104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281104 -438.51671 -438.51671 -148.78937 234.58482 -25.934521 -655.01841 -438.51671 0 281200 -438.51885 -438.51885 -15.551375 -3.4183465 -37.58385 -5.6519271 -438.51885 0 281300 -438.51891 -438.51891 0.76617302 1.1888624 0.099088994 1.0105676 -438.51891 0 281400 -438.51891 -438.51891 -1.5069315 -2.1935691 -1.7985241 -0.52870135 -438.51891 0 281500 -438.51891 -438.51891 0.042282211 0.043389474 0.021194959 0.062262199 -438.51891 0 281600 -438.51891 -438.51891 0.00016742191 0.00021535693 -0.00062015767 0.00090706646 -438.51891 0 281659 -438.51891 -438.51891 -1.9076867e-05 -3.573766e-05 5.557794e-05 -7.7070881e-05 -438.51891 0 Loop time of 0.556045 on 1 procs for 555 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.516713283 -438.518912546 -438.518912546 Force two-norm initial, final = 0.876473 1.64047e-07 Force max component initial, final = 0.806872 9.4958e-08 Final line search alpha, max atom move = 1 9.4958e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39616 | 0.39616 | 0.39616 | 0.0 | 71.25 Neigh | 0.084311 | 0.084311 | 0.084311 | 0.0 | 15.16 Comm | 0.024802 | 0.024802 | 0.024802 | 0.0 | 4.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.05017 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 162 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 : 281659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281659 -438.59101 -438.59101 -96.006777 386.92576 -7.0064754 -667.93961 -438.59101 0 281700 -438.59324 -438.59324 6.7944005 3.0020138 3.7401605 13.641027 -438.59324 0 281800 -438.59343 -438.59343 -7.470979 -2.2436873 -7.1640686 -13.005181 -438.59343 0 281900 -438.59343 -438.59343 -0.42391668 0.34845482 -0.40551185 -1.214693 -438.59343 0 282000 -438.59343 -438.59343 -0.49196135 -0.67507986 -0.64915902 -0.15164518 -438.59343 0 282100 -438.59343 -438.59343 0.0083652839 -0.0026668116 -0.0081714591 0.035934122 -438.59343 0 282200 -438.59343 -438.59343 0.0030486057 -0.0013430045 0.0037443711 0.0067444505 -438.59343 0 282300 -438.59343 -438.59343 0.0016640051 0.0025464358 0.0018646026 0.00058097681 -438.59343 0 282400 -438.59343 -438.59343 0.00026522197 -4.2396184e-05 0.00054217335 0.00029588874 -438.59343 0 282463 -438.59343 -438.59343 -1.2236434e-07 -1.1424975e-06 1.1416744e-06 -3.6626989e-07 -438.59343 0 Loop time of 0.543556 on 1 procs for 804 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 = -438.591013967 -438.593434525 -438.593434525 Force two-norm initial, final = 0.967873 2.56836e-09 Force max component initial, final = 0.822685 1.40646e-09 Final line search alpha, max atom move = 1 1.40646e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37196 | 0.37196 | 0.37196 | 0.0 | 68.43 Neigh | 0.069463 | 0.069463 | 0.069463 | 0.0 | 12.78 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 5.95 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.13 Other | | 0.06888 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 282463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282463 -438.68274 -438.68274 -10.557938 585.43838 20.32552 -637.43771 -438.68274 0 282500 -438.68499 -438.68499 16.04712 10.253456 11.119445 26.768459 -438.68499 0 282600 -438.68514 -438.68514 -8.8628941 -10.969542 -8.5509265 -7.0682133 -438.68514 0 282700 -438.68516 -438.68516 0.52219244 1.8859708 -0.82430669 0.50491317 -438.68516 0 282800 -438.68516 -438.68516 0.027116206 0.084576773 0.017942733 -0.021170889 -438.68516 0 282900 -438.68516 -438.68516 -0.018692964 -0.0053116579 0.033398423 -0.084165657 -438.68516 0 283000 -438.68516 -438.68516 0.00029166695 0.00044039952 -0.00037922058 0.00081382189 -438.68516 0 283100 -438.68516 -438.68516 -6.4157619e-05 -7.3864327e-05 -2.6627169e-05 -9.198136e-05 -438.68516 0 283200 -438.68516 -438.68516 2.1663036e-09 -1.1949444e-07 1.4191658e-07 -1.5923223e-08 -438.68516 0 283300 -438.68516 -438.68516 8.0232419e-10 2.3950467e-09 2.035474e-09 -2.0235482e-09 -438.68516 0 283400 -438.68516 -438.68516 -4.641661e-10 3.1233877e-09 4.7013346e-10 -4.9860194e-09 -438.68516 0 283411 -438.68516 -438.68516 1.9648967e-09 4.8463208e-10 3.2978817e-09 2.1121764e-09 -438.68516 0 Loop time of 0.818053 on 1 procs for 948 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 = -438.682735728 -438.685158633 -438.685158633 Force two-norm initial, final = 1.07953 5.54083e-12 Force max component initial, final = 0.785037 4.06202e-12 Final line search alpha, max atom move = 1 4.06202e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64816 | 0.64816 | 0.64816 | 0.0 | 79.23 Neigh | 0.04906 | 0.04906 | 0.04906 | 0.0 | 6.00 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 4.42 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.04 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.11 Other | | 0.08343 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 143 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 : 283411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283411 -438.78959 -438.78959 77.65088 793.37397 27.685264 -588.10659 -438.78959 0 283500 -438.79189 -438.79189 -2.460923 -1.8387263 -1.1847757 -4.3592671 -438.79189 0 283600 -438.79194 -438.79194 0.71295243 1.0447163 -0.010178926 1.1043199 -438.79194 0 283700 -438.79194 -438.79194 -0.91808235 -4.5675905 0.6980913 1.1152521 -438.79194 0 283800 -438.79194 -438.79194 -2.4316275 -4.6139449 -0.23231775 -2.4486198 -438.79194 0 283900 -438.79194 -438.79194 -0.025152547 -0.079749588 0.0062913727 -0.0019994246 -438.79194 0 284000 -438.79194 -438.79194 -0.12252662 -0.12911247 -0.081338845 -0.15712855 -438.79194 0 284100 -438.79194 -438.79194 -0.011136201 -0.0036738045 -0.024426503 -0.0053082953 -438.79194 0 284200 -438.79194 -438.79194 0.0064458216 0.0028772092 0.012944272 0.003515984 -438.79194 0 284300 -438.79194 -438.79194 -6.8170097e-06 -0.00013243229 -6.3217124e-05 0.00017519838 -438.79194 0 284400 -438.79194 -438.79194 -3.0720638e-06 -1.9696013e-06 1.9858845e-06 -9.2324746e-06 -438.79194 0 284490 -438.79194 -438.79194 -1.0566003e-07 -9.4738162e-08 -1.1945459e-07 -1.0278733e-07 -438.79194 0 Loop time of 1.0804 on 1 procs for 1079 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.789593983 -438.791938024 -438.791938024 Force two-norm initial, final = 1.2262 2.89982e-10 Force max component initial, final = 0.977029 1.47148e-10 Final line search alpha, max atom move = 1 1.47148e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82452 | 0.82452 | 0.82452 | 0.0 | 76.32 Neigh | 0.088017 | 0.088017 | 0.088017 | 0.0 | 8.15 Comm | 0.050064 | 0.050064 | 0.050064 | 0.0 | 4.63 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.04 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.10 Other | | 0.1163 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 143 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 : 284490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284490 -438.89978 -438.89978 89.34101 841.30635 -2.5119967 -570.77133 -438.89978 0 284500 -438.90157 -438.90157 -175.34449 0.10941437 -113.04562 -413.09727 -438.90157 0 284600 -438.90213 -438.90213 0.37977962 -4.411198 2.7276385 2.8228983 -438.90213 0 284700 -438.90218 -438.90218 -0.64572364 -1.670609 -0.95134942 0.68478748 -438.90218 0 284800 -438.90218 -438.90218 0.11261397 -0.043574415 0.16180043 0.2196159 -438.90218 0 284900 -438.90218 -438.90218 0.0054084274 0.043035864 -0.012280069 -0.014530513 -438.90218 0 285000 -438.90218 -438.90218 0.0015754346 0.0015705962 0.0020511608 0.0011045469 -438.90218 0 285100 -438.90218 -438.90218 0.00025073775 0.00024863205 0.00028084902 0.00022273219 -438.90218 0 285200 -438.90218 -438.90218 9.4486439e-07 2.4917823e-05 -1.8618108e-05 -3.4651213e-06 -438.90218 0 285300 -438.90218 -438.90218 4.2405304e-08 5.0594136e-08 3.458404e-08 4.2037737e-08 -438.90218 0 285400 -438.90218 -438.90218 3.7861629e-09 9.3191531e-09 8.4905929e-09 -6.4512574e-09 -438.90218 0 285500 -438.90218 -438.90218 2.0815392e-08 2.9630822e-08 2.1192504e-08 1.1622849e-08 -438.90218 0 285507 -438.90218 -438.90218 5.7149444e-09 7.670588e-09 9.6138362e-10 8.5128615e-09 -438.90218 0 Loop time of 0.759241 on 1 procs for 1017 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.899781135 -438.90218094 -438.90218094 Force two-norm initial, final = 1.26075 1.47175e-11 Force max component initial, final = 1.03607 1.049e-11 Final line search alpha, max atom move = 1 1.049e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54008 | 0.54008 | 0.54008 | 0.0 | 71.13 Neigh | 0.10082 | 0.10082 | 0.10082 | 0.0 | 13.28 Comm | 0.028788 | 0.028788 | 0.028788 | 0.0 | 3.79 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.05 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.14 Other | | 0.08807 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 285507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285507 -438.99355 -438.99355 25.58718 670.74155 -28.30416 -565.67585 -438.99355 0 285600 -438.9959 -438.9959 4.012209 8.4666908 -0.88410994 4.4540462 -438.9959 0 285700 -438.99595 -438.99595 -0.28399506 -0.86518887 -0.42807324 0.44127693 -438.99595 0 285800 -438.99595 -438.99595 2.2189676 6.1296519 7.6375871 -7.1103364 -438.99595 0 285900 -438.99595 -438.99595 -0.069487542 -0.079677854 -0.064047048 -0.064737725 -438.99595 0 286000 -438.99595 -438.99595 -0.0084136235 -0.010377643 0.00098975321 -0.015852981 -438.99595 0 286100 -438.99595 -438.99595 -0.006138617 -0.018094088 0.018848964 -0.019170728 -438.99595 0 286200 -438.99595 -438.99595 -0.00033014686 -0.00037011133 -0.00059203765 -2.8291579e-05 -438.99595 0 286300 -438.99595 -438.99595 2.3722962e-08 4.1341977e-08 1.2967466e-08 1.6859441e-08 -438.99595 0 286384 -438.99595 -438.99595 -3.1129142e-09 -9.8131553e-09 -4.2761321e-10 9.0202596e-10 -438.99595 0 Loop time of 0.680395 on 1 procs for 877 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.99354706 -438.995952741 -438.995952741 Force two-norm initial, final = 1.09158 1.29942e-11 Force max component initial, final = 0.826053 1.20757e-11 Final line search alpha, max atom move = 1 1.20757e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51132 | 0.51132 | 0.51132 | 0.0 | 75.15 Neigh | 0.036327 | 0.036327 | 0.036327 | 0.0 | 5.34 Comm | 0.023603 | 0.023603 | 0.023603 | 0.0 | 3.47 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.05 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.13 Other | | 0.1079 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 286384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286384 -439.06452 -439.06452 -153.22884 156.90102 11.580941 -628.16848 -439.06452 0 286400 -439.0672 -439.0672 -385.61253 -209.83905 -373.30533 -573.69321 -439.0672 0 286500 -439.06769 -439.06769 0.52085711 1.955002 2.1031568 -2.4955875 -439.06769 0 286600 -439.06775 -439.06775 -2.2353224 0.85734416 -7.31208 -0.25123129 -439.06775 0 286700 -439.06776 -439.06776 -0.55794269 -0.67824494 0.47219455 -1.4677777 -439.06776 0 286800 -439.06776 -439.06776 0.12809618 0.16145043 0.028569401 0.19426873 -439.06776 0 286900 -439.06776 -439.06776 0.026754281 0.072567276 -0.0039642856 0.011659854 -439.06776 0 287000 -439.06776 -439.06776 0.020361965 -0.032978769 0.02433039 0.069734275 -439.06776 0 287026 -439.06776 -439.06776 0.034122804 0.016472671 0.064648652 0.021247089 -439.06776 0 Loop time of 0.410504 on 1 procs for 642 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 = -439.064515099 -439.067761815 -439.067761815 Force two-norm initial, final = 0.817858 8.67857e-05 Force max component initial, final = 0.773624 7.96052e-05 Final line search alpha, max atom move = 1 7.96052e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30274 | 0.30274 | 0.30274 | 0.0 | 73.75 Neigh | 0.045342 | 0.045342 | 0.045342 | 0.0 | 11.05 Comm | 0.017718 | 0.017718 | 0.017718 | 0.0 | 4.32 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.07 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.16 Other | | 0.04375 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 173 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 : 287026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287026 -439.12614 -439.12614 -455.66031 -645.28451 84.480648 -806.17705 -439.12614 0 287100 -439.13193 -439.13193 -25.869146 -22.454858 -13.127791 -42.02479 -439.13193 0 287200 -439.13214 -439.13214 -3.395716 -5.3712827 0.85791949 -5.6737847 -439.13214 0 287300 -439.13215 -439.13215 -0.15955019 -0.64666214 0.24651364 -0.078502071 -439.13215 0 287400 -439.13215 -439.13215 0.87769679 0.70169368 0.59749918 1.3338975 -439.13215 0 287500 -439.13215 -439.13215 0.01478897 -0.075982139 0.047359562 0.072989487 -439.13215 0 287600 -439.13215 -439.13215 -0.00010325493 5.6476543e-05 1.1443111e-05 -0.00037768444 -439.13215 0 287700 -439.13215 -439.13215 2.0821464e-05 2.6669543e-05 1.6570862e-05 1.9223988e-05 -439.13215 0 287785 -439.13215 -439.13215 5.8115015e-09 6.2993627e-09 -2.0018394e-08 3.1153535e-08 -439.13215 0 Loop time of 0.425402 on 1 procs for 759 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 = -439.126140239 -439.132148038 -439.132148038 Force two-norm initial, final = 1.30031 2.20352e-10 Force max component initial, final = 0.99271 4.616e-11 Final line search alpha, max atom move = 1 4.616e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30656 | 0.30656 | 0.30656 | 0.0 | 72.06 Neigh | 0.048183 | 0.048183 | 0.048183 | 0.0 | 11.33 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 4.52 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.06 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.17 Other | | 0.05045 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 174 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 : 287785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287785 -439.18722 -439.18722 -646.24752 -1199.4419 153.25325 -892.5539 -439.18722 0 287800 -439.19241 -439.19241 97.194452 104.99474 56.688148 129.90046 -439.19241 0 287900 -439.19487 -439.19487 -8.347654 -9.0365681 1.7560176 -17.762411 -439.19487 0 288000 -439.195 -439.195 -2.486297 -3.187714 1.6502663 -5.9214434 -439.195 0 288100 -439.195 -439.195 13.082072 13.318164 18.361456 7.5665951 -439.195 0 288200 -439.19501 -439.19501 -0.0024075186 0.15117689 0.086000477 -0.24439992 -439.19501 0 288300 -439.19501 -439.19501 -0.011789038 0.026541035 0.00057876856 -0.062486916 -439.19501 0 288400 -439.19501 -439.19501 -0.0094848993 0.011264011 -0.025464299 -0.01425441 -439.19501 0 288500 -439.19501 -439.19501 -0.033180371 -0.027519534 -0.030527904 -0.041493676 -439.19501 0 288600 -439.19501 -439.19501 6.7768325e-06 -4.6042192e-06 -5.0822324e-06 3.0016949e-05 -439.19501 0 288700 -439.19501 -439.19501 -4.1261901e-09 -4.6396968e-09 -6.2733294e-09 -1.4655441e-09 -439.19501 0 288800 -439.19501 -439.19501 2.994478e-09 -2.8218351e-09 4.0634828e-09 7.7417863e-09 -439.19501 0 288900 -439.19501 -439.19501 1.7173405e-10 2.0016596e-10 4.5517322e-10 -1.4013704e-10 -439.19501 0 288990 -439.19501 -439.19501 2.0406318e-09 2.3675014e-09 2.2197216e-09 1.5346724e-09 -439.19501 0 Loop time of 0.72141 on 1 procs for 1205 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 = -439.187223366 -439.195005399 -439.195005399 Force two-norm initial, final = 1.87169 4.53765e-12 Force max component initial, final = 1.47646 2.91562e-12 Final line search alpha, max atom move = 1 2.91562e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55703 | 0.55703 | 0.55703 | 0.0 | 77.21 Neigh | 0.042052 | 0.042052 | 0.042052 | 0.0 | 5.83 Comm | 0.028157 | 0.028157 | 0.028157 | 0.0 | 3.90 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.07 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.17 Other | | 0.09242 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 163 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 : 288990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288990 -439.23706 -439.23706 -487.58383 -1120.1975 268.77092 -611.32495 -439.23706 0 289000 -439.24009 -439.24009 -232.10133 -325.43031 -168.01281 -202.86088 -439.24009 0 289100 -439.24151 -439.24151 -1.2147524 -9.645828 1.8100966 4.1914742 -439.24151 0 289200 -439.24156 -439.24156 -28.459198 -24.870097 -31.603014 -28.904483 -439.24156 0 289300 -439.24157 -439.24157 1.7970795 5.558883 -7.2627014 7.0950568 -439.24157 0 289400 -439.24157 -439.24157 -0.055454752 -0.00016630852 -0.0975573 -0.068640648 -439.24157 0 289500 -439.24157 -439.24157 0.026675822 0.008212953 0.052740606 0.019073907 -439.24157 0 289600 -439.24157 -439.24157 0.036470112 0.076503216 0.0057534375 0.027153683 -439.24157 0 289700 -439.24157 -439.24157 0.00043152405 0.020455605 -0.012522588 -0.006638445 -439.24157 0 289800 -439.24157 -439.24157 0.0012940909 0.0014345356 0.0011271218 0.0013206153 -439.24157 0 289851 -439.24157 -439.24157 -0.0001303277 -0.00020132727 -5.1686356e-05 -0.00013796947 -439.24157 0 Loop time of 0.4356 on 1 procs for 861 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 = -439.237055196 -439.24157379 -439.24157379 Force two-norm initial, final = 1.6184 3.07351e-07 Force max component initial, final = 1.37832 2.47882e-07 Final line search alpha, max atom move = 1 2.47882e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31664 | 0.31664 | 0.31664 | 0.0 | 72.69 Neigh | 0.042868 | 0.042868 | 0.042868 | 0.0 | 9.84 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 4.52 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.08 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.18 Other | | 0.05525 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 176 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 : 289851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289851 -439.25884 -439.25884 -127.00424 -722.23583 431.60045 -90.377328 -439.25884 0 289900 -439.26037 -439.26037 -30.507171 -39.749696 -23.310884 -28.460932 -439.26037 0 290000 -439.2604 -439.2604 12.080399 6.9816807 9.4319232 19.827593 -439.2604 0 290100 -439.26042 -439.26042 -0.35849957 -0.46371851 -0.53214957 -0.07963064 -439.26042 0 290200 -439.26042 -439.26042 -0.070040331 -0.029703367 -0.068041124 -0.1123765 -439.26042 0 290300 -439.26042 -439.26042 -0.043028234 -0.073306612 -0.0068486245 -0.048929466 -439.26042 0 290400 -439.26042 -439.26042 -0.040928948 -0.066880795 -0.026444831 -0.029461217 -439.26042 0 290500 -439.26042 -439.26042 -0.08927034 -0.012508416 -0.13509627 -0.12020633 -439.26042 0 290600 -439.26042 -439.26042 0.11870801 0.13202457 0.097194157 0.12690529 -439.26042 0 290700 -439.26042 -439.26042 0.0010630532 0.0004229062 0.010056211 -0.0072899579 -439.26042 0 290800 -439.26042 -439.26042 0.00030658185 0.00042013351 0.0018470171 -0.0013474051 -439.26042 0 290874 -439.26042 -439.26042 0.00043221034 0.0011865733 0.00062209313 -0.00051203538 -439.26042 0 Loop time of 0.684492 on 1 procs for 1023 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 = -439.258835482 -439.260415989 -439.260415989 Force two-norm initial, final = 1.0479 2.3972e-06 Force max component initial, final = 0.888398 1.46067e-06 Final line search alpha, max atom move = 1 1.46067e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50494 | 0.50494 | 0.50494 | 0.0 | 73.77 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 3.33 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 3.79 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.06 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.16 Other | | 0.1293 | | | 18.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 290874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290874 -439.24962 -439.24962 239.7638 -267.10889 590.41734 395.98296 -439.24962 0 290900 -439.25141 -439.25141 -3.2216665 16.206457 14.754189 -40.625645 -439.25141 0 291000 -439.25152 -439.25152 -1.1178783 -1.6272401 -9.0707144 7.3443196 -439.25152 0 291100 -439.25152 -439.25152 -0.95979709 0.62461152 -2.994873 -0.50912977 -439.25152 0 291200 -439.25153 -439.25153 -1.2700078 -0.49924546 -0.43274755 -2.8780304 -439.25153 0 291300 -439.25153 -439.25153 -0.1191929 0.052093783 -0.014644253 -0.39502823 -439.25153 0 291400 -439.25153 -439.25153 -0.010480409 -0.055791979 0.0014600505 0.022890703 -439.25153 0 291500 -439.25153 -439.25153 -0.0026451302 -0.00013189547 -0.0047660248 -0.0030374702 -439.25153 0 291600 -439.25153 -439.25153 7.2182306e-07 1.7312889e-05 1.6136432e-05 -3.1283852e-05 -439.25153 0 291700 -439.25153 -439.25153 1.5318382e-08 -1.0281388e-07 2.1970502e-08 1.2679852e-07 -439.25153 0 291800 -439.25153 -439.25153 1.373388e-09 9.479987e-09 -2.4580348e-08 1.9220525e-08 -439.25153 0 291900 -439.25153 -439.25153 6.2927456e-09 1.0041792e-08 -5.8646666e-09 1.4701111e-08 -439.25153 0 292000 -439.25153 -439.25153 -1.5181127e-08 -1.6031528e-08 -2.9216054e-08 -2.9579786e-10 -439.25153 0 292024 -439.25153 -439.25153 -1.4605517e-10 -9.2261258e-10 -2.2592977e-10 7.1037684e-10 -439.25153 0 Loop time of 1.17333 on 1 procs for 1150 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 = -439.249624825 -439.251525921 -439.251525921 Force two-norm initial, final = 0.948305 2.35556e-12 Force max component initial, final = 0.726202 1.13561e-12 Final line search alpha, max atom move = 1 1.13561e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90768 | 0.90768 | 0.90768 | 0.0 | 77.36 Neigh | 0.035587 | 0.035587 | 0.035587 | 0.0 | 3.03 Comm | 0.045297 | 0.045297 | 0.045297 | 0.0 | 3.86 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.03 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.13 Other | | 0.1829 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 292024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292024 -439.19798 -439.19798 534.49376 280.36335 603.58977 719.52817 -439.19798 0 292100 -439.20152 -439.20152 -14.430031 -23.788035 -11.944879 -7.5571803 -439.20152 0 292200 -439.2016 -439.2016 0.045198822 0.20123557 1.1455263 -1.2111654 -439.2016 0 292300 -439.20161 -439.20161 -0.51690346 0.30154771 -1.0195902 -0.83266791 -439.20161 0 292400 -439.20161 -439.20161 -0.09626633 0.053377327 -0.74460392 0.4024276 -439.20161 0 292500 -439.20161 -439.20161 0.00039727273 -0.004854005 0.0083832256 -0.0023374024 -439.20161 0 292600 -439.20161 -439.20161 0.0018778658 0.011426904 -0.0084724901 0.0026791834 -439.20161 0 292700 -439.20161 -439.20161 -0.0035729991 -0.0049625889 -0.0035079582 -0.0022484504 -439.20161 0 292800 -439.20161 -439.20161 0.00013884832 7.1677762e-05 0.00013178483 0.00021308238 -439.20161 0 292900 -439.20161 -439.20161 2.8408647e-08 1.9799985e-08 1.1613549e-08 5.3812407e-08 -439.20161 0 293000 -439.20161 -439.20161 2.2777209e-08 -3.0945831e-08 2.7385796e-08 7.1891662e-08 -439.20161 0 293056 -439.20161 -439.20161 4.2120092e-09 1.9392027e-08 5.3660466e-09 -1.2122046e-08 -439.20161 0 Loop time of 1.08283 on 1 procs for 1032 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 = -439.197975481 -439.201607347 -439.201607347 Force two-norm initial, final = 1.22823 3.60529e-11 Force max component initial, final = 0.885125 2.38664e-11 Final line search alpha, max atom move = 1 2.38664e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81055 | 0.81055 | 0.81055 | 0.0 | 74.85 Neigh | 0.090077 | 0.090077 | 0.090077 | 0.0 | 8.32 Comm | 0.031697 | 0.031697 | 0.031697 | 0.0 | 2.93 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.03 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.09 Other | | 0.1492 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 154 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 : 293056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293056 -439.16482 -439.16482 502.21644 93.660736 686.82032 726.16826 -439.16482 0 293100 -439.16882 -439.16882 -18.323347 -12.293905 -11.097162 -31.578975 -439.16882 0 293200 -439.16899 -439.16899 0.99068617 -5.147057 -3.5733262 11.692442 -439.16899 0 293300 -439.16901 -439.16901 0.2740758 3.1200434 -2.7837202 0.48590425 -439.16901 0 293400 -439.16901 -439.16901 -0.26484473 0.13397197 0.66078313 -1.5892893 -439.16901 0 293500 -439.16901 -439.16901 0.067247075 0.13455745 0.061015159 0.0061686166 -439.16901 0 293600 -439.16901 -439.16901 0.017031904 0.016745402 0.052448198 -0.018097888 -439.16901 0 293700 -439.16901 -439.16901 0.0085330486 -0.042490045 0.01200468 0.056084511 -439.16901 0 293800 -439.16901 -439.16901 -0.1339103 -0.091765559 -0.12532572 -0.18463963 -439.16901 0 293900 -439.16901 -439.16901 0.00023909373 -0.00036357158 0.00071448876 0.00036636403 -439.16901 0 294000 -439.16901 -439.16901 -5.8782807e-05 -0.00012714505 5.5287707e-06 -5.4732138e-05 -439.16901 0 294036 -439.16901 -439.16901 2.3938971e-05 2.075222e-05 2.4648764e-05 2.6415931e-05 -439.16901 0 Loop time of 0.904199 on 1 procs for 980 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.1648157 -439.169008022 -439.169008022 Force two-norm initial, final = 1.2608 5.77432e-08 Force max component initial, final = 0.893564 3.25079e-08 Final line search alpha, max atom move = 1 3.25079e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62462 | 0.62462 | 0.62462 | 0.0 | 69.08 Neigh | 0.074421 | 0.074421 | 0.074421 | 0.0 | 8.23 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 2.21 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.10 Other | | 0.184 | | | 20.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 294036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294036 -439.11892 -439.11892 598.14236 231.47903 725.53949 837.40856 -439.11892 0 294100 -439.12398 -439.12398 7.7697788 13.983883 -0.22696655 9.5524197 -439.12398 0 294200 -439.12411 -439.12411 -6.8845806 -16.684343 -1.1089878 -2.8604109 -439.12411 0 294300 -439.12413 -439.12413 -0.22316421 0.28467128 0.23241655 -1.1865805 -439.12413 0 294400 -439.12413 -439.12413 0.91991022 0.50242613 2.3301811 -0.072876596 -439.12413 0 294500 -439.12413 -439.12413 0.038702233 0.042007816 0.080377475 -0.0062785906 -439.12413 0 294593 -439.12413 -439.12413 -0.010514023 -0.012570187 -0.018219153 -0.00075272972 -439.12413 0 Loop time of 0.320992 on 1 procs for 557 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 = -439.118916078 -439.124134714 -439.124134714 Force two-norm initial, final = 1.42047 2.8364e-05 Force max component initial, final = 1.03076 2.24259e-05 Final line search alpha, max atom move = 1 2.24259e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19837 | 0.19837 | 0.19837 | 0.0 | 61.80 Neigh | 0.072845 | 0.072845 | 0.072845 | 0.0 | 22.69 Comm | 0.015511 | 0.015511 | 0.015511 | 0.0 | 4.83 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.06 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.17 Other | | 0.03354 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 206 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 : 294593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294593 -439.06949 -439.06949 464.69957 97.873393 586.54554 709.67977 -439.06949 0 294600 -439.07206 -439.07206 -493.58449 42.013603 -736.56661 -786.20046 -439.07206 0 294700 -439.0733 -439.0733 2.8011636 -1.4498723 3.2991723 6.5541909 -439.0733 0 294800 -439.07334 -439.07334 0.057424352 1.0272406 -0.42842781 -0.42653974 -439.07334 0 294900 -439.07334 -439.07334 -0.32046543 -0.8493609 0.26774911 -0.37978452 -439.07334 0 295000 -439.07334 -439.07334 -0.16248588 -0.28582485 -0.14114648 -0.060486297 -439.07334 0 295100 -439.07334 -439.07334 -0.022930485 -0.036679406 -0.0032580608 -0.028853988 -439.07334 0 295200 -439.07334 -439.07334 -0.10865287 -0.053975076 0.016342715 -0.28832624 -439.07334 0 295300 -439.07334 -439.07334 -0.068174296 -0.061013106 -0.073992009 -0.069517773 -439.07334 0 295400 -439.07334 -439.07334 -0.014006583 -0.012724516 -0.010965105 -0.018330129 -439.07334 0 295500 -439.07334 -439.07334 -0.0049965181 -0.001252113 -0.0090183374 -0.0047191039 -439.07334 0 295600 -439.07334 -439.07334 -0.0035571006 -0.0033802263 -0.0036964606 -0.0035946149 -439.07334 0 295632 -439.07334 -439.07334 -0.0046827524 -0.0073118361 -0.0058508706 -0.00088555032 -439.07334 0 Loop time of 0.507312 on 1 procs for 1039 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 = -439.069491872 -439.073342084 -439.073342084 Force two-norm initial, final = 1.16333 1.23558e-05 Force max component initial, final = 0.873871 9.00845e-06 Final line search alpha, max atom move = 1 9.00845e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37717 | 0.37717 | 0.37717 | 0.0 | 74.35 Neigh | 0.036475 | 0.036475 | 0.036475 | 0.0 | 7.19 Comm | 0.023367 | 0.023367 | 0.023367 | 0.0 | 4.61 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.19 Other | | 0.06887 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 140 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 : 295632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295632 -439.0214 -439.0214 170.52654 -167.37161 260.59032 418.36092 -439.0214 0 295700 -439.02285 -439.02285 -2.7351132 -2.035298 -9.4160159 3.2459741 -439.02285 0 295800 -439.02288 -439.02288 -0.5624808 0.85341773 0.19778616 -2.7386463 -439.02288 0 295900 -439.02288 -439.02288 -2.5254797 1.4197832 -3.4211911 -5.5750311 -439.02288 0 296000 -439.02289 -439.02289 0.0036982077 -0.007549146 0.0066494157 0.011994354 -439.02289 0 296100 -439.02289 -439.02289 -0.010277056 0.0019660572 -0.0073160519 -0.025481174 -439.02289 0 296200 -439.02289 -439.02289 0.0031366761 -0.0070485443 0.0087716972 0.0076868753 -439.02289 0 296300 -439.02289 -439.02289 -0.00030636184 0.005981415 -0.0047465456 -0.002153955 -439.02289 0 296311 -439.02289 -439.02289 -0.00018741121 -0.0071170844 -0.00030273194 0.0068575828 -439.02289 0 Loop time of 0.320373 on 1 procs for 679 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 = -439.02139743 -439.02288694 -439.02288694 Force two-norm initial, final = 0.655937 1.42481e-05 Force max component initial, final = 0.515314 8.76996e-06 Final line search alpha, max atom move = 1 8.76996e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23245 | 0.23245 | 0.23245 | 0.0 | 72.56 Neigh | 0.031101 | 0.031101 | 0.031101 | 0.0 | 9.71 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 4.93 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.11 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.18 Other | | 0.04009 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 296311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296311 -438.97861 -438.97861 -97.062112 -362.36595 -71.301312 142.48092 -438.97861 0 296400 -438.97888 -438.97888 2.1844656 6.6529673 -4.1559284 4.0563577 -438.97888 0 296500 -438.97888 -438.97888 0.86181713 1.025228 1.1747986 0.38542472 -438.97888 0 296600 -438.97888 -438.97888 0.55336008 0.42163893 0.41016736 0.82827395 -438.97888 0 296700 -438.97889 -438.97889 -0.15089275 -0.19679925 -0.054430854 -0.20144815 -438.97889 0 296800 -438.97889 -438.97889 -0.0032503934 -0.0059703342 -0.0029706399 -0.00081020595 -438.97889 0 296900 -438.97889 -438.97889 -4.1807769e-05 -6.6603463e-05 -4.7240754e-06 -5.4095769e-05 -438.97889 0 297000 -438.97889 -438.97889 -1.5715967e-08 -3.5998766e-08 4.5766517e-08 -5.6915654e-08 -438.97889 0 297100 -438.97889 -438.97889 -6.3222018e-09 9.3190873e-09 -3.8507046e-09 -2.4434988e-08 -438.97889 0 297200 -438.97889 -438.97889 7.3276287e-10 7.3185007e-10 4.8796405e-09 -3.4132019e-09 -438.97889 0 297300 -438.97889 -438.97889 1.6510608e-10 7.1809724e-10 1.0006596e-08 -1.0229375e-08 -438.97889 0 297400 -438.97889 -438.97889 1.8739624e-09 1.4940445e-09 1.3994421e-09 2.7284007e-09 -438.97889 0 297478 -438.97889 -438.97889 1.2531684e-09 1.6939165e-09 1.783116e-09 2.8247279e-10 -438.97889 0 Loop time of 0.653842 on 1 procs for 1167 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 = -438.978613194 -438.978885071 -438.978885071 Force two-norm initial, final = 0.490145 3.17174e-12 Force max component initial, final = 0.446399 2.19643e-12 Final line search alpha, max atom move = 1 2.19643e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45559 | 0.45559 | 0.45559 | 0.0 | 69.68 Neigh | 0.058526 | 0.058526 | 0.058526 | 0.0 | 8.95 Comm | 0.062164 | 0.062164 | 0.062164 | 0.0 | 9.51 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.18 Other | | 0.07596 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 102 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 : 297478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297478 -438.94505 -438.94505 -185.43629 -371.53553 -207.69566 22.922313 -438.94505 0 297500 -438.94512 -438.94512 -3.6159267 -3.9997273 -8.1123576 1.2643049 -438.94512 0 297600 -438.94512 -438.94512 -0.026260017 0.055899223 0.074790841 -0.20947011 -438.94512 0 297700 -438.94512 -438.94512 -0.22986688 -0.37203715 -0.20211628 -0.1154472 -438.94512 0 297800 -438.94512 -438.94512 -0.055956626 -0.0021098498 -0.041994368 -0.12376566 -438.94512 0 297900 -438.94512 -438.94512 0.43906494 0.36468243 0.54893022 0.40358219 -438.94512 0 298000 -438.94512 -438.94512 0.0011539898 0.00062669437 0.00036851451 0.0024667605 -438.94512 0 298100 -438.94512 -438.94512 4.1156967e-07 2.8770445e-06 -3.6248596e-06 1.9825241e-06 -438.94512 0 298200 -438.94512 -438.94512 1.1755478e-08 7.8622178e-07 -1.0152519e-06 2.6429655e-07 -438.94512 0 298207 -438.94512 -438.94512 -2.0568129e-06 -1.8707815e-06 -1.5731346e-06 -2.7265226e-06 -438.94512 0 Loop time of 0.560951 on 1 procs for 729 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.945050618 -438.945122289 -438.945122289 Force two-norm initial, final = 0.52526 4.51267e-09 Force max component initial, final = 0.457673 3.35772e-09 Final line search alpha, max atom move = 1 3.35772e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45919 | 0.45919 | 0.45919 | 0.0 | 81.86 Neigh | 0.0055406 | 0.0055406 | 0.0055406 | 0.0 | 0.99 Comm | 0.025633 | 0.025633 | 0.025633 | 0.0 | 4.57 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.06 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.14 Other | | 0.0695 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 298207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298207 -438.9228 -438.9228 -122.96446 -239.86847 -161.64325 32.618335 -438.9228 0 298300 -438.92284 -438.92284 3.3169181 3.5825237 3.20965 3.1585805 -438.92284 0 298400 -438.92284 -438.92284 0.1275659 0.030417671 0.32672196 0.025558084 -438.92284 0 298500 -438.92284 -438.92284 0.041630366 -0.009329035 0.076393851 0.057826283 -438.92284 0 298600 -438.92284 -438.92284 0.016947401 0.05712025 0.046939348 -0.053217394 -438.92284 0 298700 -438.92284 -438.92284 -0.012063267 -0.021099017 -0.0091136217 -0.0059771629 -438.92284 0 298800 -438.92284 -438.92284 -0.0010108158 -0.0013948284 -0.00061998451 -0.0010176344 -438.92284 0 298900 -438.92284 -438.92284 -3.8115596e-05 -2.267019e-05 -3.4556606e-05 -5.7119991e-05 -438.92284 0 298917 -438.92284 -438.92284 3.0796809e-05 3.2095702e-05 2.902845e-05 3.1266274e-05 -438.92284 0 Loop time of 0.595581 on 1 procs for 710 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.922800472 -438.922839359 -438.922839359 Force two-norm initial, final = 0.358737 6.68875e-08 Force max component initial, final = 0.295447 3.95351e-08 Final line search alpha, max atom move = 1 3.95351e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48671 | 0.48671 | 0.48671 | 0.0 | 81.72 Neigh | 0.00424 | 0.00424 | 0.00424 | 0.0 | 0.71 Comm | 0.012458 | 0.012458 | 0.012458 | 0.0 | 2.09 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.04 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.09133 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 298917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298917 -438.91344 -438.91344 -37.626517 -90.402094 -63.474114 40.996658 -438.91344 0 299000 -438.91345 -438.91345 -1.0306345 0.34945894 -4.1465365 0.70517401 -438.91345 0 299100 -438.91345 -438.91345 0.14053701 0.19763352 -0.028843974 0.2528215 -438.91345 0 299200 -438.91345 -438.91345 0.22948898 0.23693248 -0.061393267 0.51292773 -438.91345 0 299300 -438.91345 -438.91345 -0.018930966 0.072251145 -0.14868848 0.019644433 -438.91345 0 299353 -438.91345 -438.91345 0.00023753237 0.00079497491 -0.00096238743 0.00088000962 -438.91345 0 Loop time of 0.30487 on 1 procs for 436 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.913442497 -438.913452307 -438.913452307 Force two-norm initial, final = 0.145216 5.52662e-06 Force max component initial, final = 0.111341 1.421e-06 Final line search alpha, max atom move = 1 1.421e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21187 | 0.21187 | 0.21187 | 0.0 | 69.50 Neigh | 0.016508 | 0.016508 | 0.016508 | 0.0 | 5.41 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 5.36 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.05 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.12 Other | | 0.05964 | | | 19.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 299353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299353 -438.91785 -438.91785 35.296298 44.714341 31.346688 29.827866 -438.91785 0 299400 -438.91786 -438.91786 -2.959199 -3.7402562 -1.0282716 -4.1090692 -438.91786 0 299500 -438.91786 -438.91786 -0.00073106781 -0.024497296 -0.022334993 0.044639086 -438.91786 0 299600 -438.91786 -438.91786 -0.023906588 -0.036315477 -0.014720218 -0.02068407 -438.91786 0 299700 -438.91786 -438.91786 0.0035930801 0.011550922 -0.0043276516 0.0035559694 -438.91786 0 299729 -438.91786 -438.91786 -9.4533173e-05 0.00013130299 -0.00033695253 -7.7949976e-05 -438.91786 0 Loop time of 0.187231 on 1 procs for 376 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 = -438.917853295 -438.917856114 -438.917856114 Force two-norm initial, final = 0.076741 1.11098e-06 Force max component initial, final = 0.0550696 4.14994e-07 Final line search alpha, max atom move = 1 4.14994e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14756 | 0.14756 | 0.14756 | 0.0 | 78.81 Neigh | 0.0025816 | 0.0025816 | 0.0025816 | 0.0 | 1.38 Comm | 0.008404 | 0.008404 | 0.008404 | 0.0 | 4.49 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.10 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.26 Other | | 0.02801 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 299729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299729 -438.9355 -438.9355 114.97746 187.19484 128.08825 29.649303 -438.9355 0 299800 -438.93552 -438.93552 -0.9540879 2.3978602 -2.30567 -2.9544539 -438.93552 0 299900 -438.93552 -438.93552 0.09918246 0.074668943 0.072545929 0.15033251 -438.93552 0 300000 -438.93552 -438.93552 0.19128553 0.23742148 0.10224181 0.2341933 -438.93552 0 300100 -438.93552 -438.93552 -0.027125863 0.16646268 -0.29846644 0.050626176 -438.93552 0 300200 -438.93552 -438.93552 -0.0068361678 0.046320598 -0.077076178 0.010247077 -438.93552 0 300291 -438.93552 -438.93552 -8.3456214e-05 7.2007153e-05 -0.00028173373 -4.0642061e-05 -438.93552 0 Loop time of 0.346838 on 1 procs for 562 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 = -438.935502522 -438.935523616 -438.935523616 Force two-norm initial, final = 0.281941 6.46419e-07 Force max component initial, final = 0.230551 3.46999e-07 Final line search alpha, max atom move = 1 3.46999e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28041 | 0.28041 | 0.28041 | 0.0 | 80.85 Neigh | 0.004117 | 0.004117 | 0.004117 | 0.0 | 1.19 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 3.42 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.07 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.19 Other | | 0.04953 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 300291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300291 -438.96499 -438.96499 195.90711 334.18714 207.63316 45.901013 -438.96499 0 300300 -438.96505 -438.96505 32.29311 54.043086 5.9672856 36.868959 -438.96505 0 300400 -438.96505 -438.96505 -0.19825026 -0.4654766 0.76990518 -0.89917936 -438.96505 0 300500 -438.96505 -438.96505 0.14611733 0.34802148 0.22229234 -0.13196184 -438.96505 0 300600 -438.96505 -438.96505 0.055716699 0.021880367 0.16488617 -0.01961644 -438.96505 0 300700 -438.96505 -438.96505 -8.9578307e-05 0.0015324126 0.001485356 -0.0032865036 -438.96505 0 300800 -438.96505 -438.96505 -0.00076605139 -0.00076295861 -0.00080866561 -0.00072652996 -438.96505 0 300900 -438.96505 -438.96505 5.0713167e-07 -2.9734373e-06 1.2866432e-06 3.2081891e-06 -438.96505 0 301000 -438.96505 -438.96505 4.8162505e-09 -1.0747571e-08 9.3308978e-09 1.5865424e-08 -438.96505 0 301021 -438.96505 -438.96505 -5.7992763e-09 -5.5552981e-09 -7.8582024e-09 -3.9843284e-09 -438.96505 0 Loop time of 0.572862 on 1 procs for 730 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 = -438.964988215 -438.965054603 -438.965054603 Force two-norm initial, final = 0.488258 1.53058e-11 Force max component initial, final = 0.411616 9.67969e-12 Final line search alpha, max atom move = 1 9.67969e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47735 | 0.47735 | 0.47735 | 0.0 | 83.33 Neigh | 0.0060675 | 0.0060675 | 0.0060675 | 0.0 | 1.06 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 4.59 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.05 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.16 Other | | 0.06192 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 301021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301021 -439.00514 -439.00514 169.21027 381.97153 145.8805 -20.22122 -439.00514 0 301100 -439.00525 -439.00525 -2.8022415 -3.920665 0.60706192 -5.0931215 -439.00525 0 301200 -439.00525 -439.00525 -0.11850666 -0.076196612 -0.14829026 -0.13103311 -439.00525 0 301300 -439.00525 -439.00525 -0.39691062 -0.24920893 -0.50837139 -0.43315156 -439.00525 0 301400 -439.00525 -439.00525 0.046774247 0.041544563 0.022521634 0.076256545 -439.00525 0 301500 -439.00525 -439.00525 -0.0019027134 0.0020407941 0.012780869 -0.020529803 -439.00525 0 301600 -439.00525 -439.00525 -0.0023670619 -0.017699091 0.0031792101 0.0074186953 -439.00525 0 301634 -439.00525 -439.00525 -0.0018792559 -0.0018558522 0.0023463529 -0.0061282685 -439.00525 0 Loop time of 0.401423 on 1 procs for 613 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 = -439.005142448 -439.005248112 -439.005248112 Force two-norm initial, final = 0.504885 8.72177e-06 Force max component initial, final = 0.470526 7.55084e-06 Final line search alpha, max atom move = 1 7.55084e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32191 | 0.32191 | 0.32191 | 0.0 | 80.19 Neigh | 0.0065925 | 0.0065925 | 0.0065925 | 0.0 | 1.64 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.80 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.05 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.18 Other | | 0.05676 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 301634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301634 -439.05211 -439.05211 -48.812325 223.77965 -127.73243 -242.48419 -439.05211 0 301700 -439.05277 -439.05277 4.7186378 4.7620353 10.115714 -0.72183621 -439.05277 0 301800 -439.05279 -439.05279 -3.1729004 -6.097893 -1.4762405 -1.9445679 -439.05279 0 301900 -439.05279 -439.05279 -2.2643813 -3.0897614 -2.5497607 -1.1536217 -439.05279 0 302000 -439.0528 -439.0528 0.96836481 1.3288402 0.9342812 0.64197304 -439.0528 0 302100 -439.0528 -439.0528 -0.013274002 0.04092981 -0.13202149 0.051269676 -439.0528 0 302200 -439.0528 -439.0528 0.0022010788 0.0021705197 0.0025859446 0.001846772 -439.0528 0 302300 -439.0528 -439.0528 -3.3164256e-05 -9.5846154e-05 0.00011034054 -0.00011398716 -439.0528 0 302376 -439.0528 -439.0528 -3.1592062e-08 -3.5196e-08 -2.613845e-08 -3.3441734e-08 -439.0528 0 Loop time of 0.704049 on 1 procs for 742 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.052112693 -439.052795353 -439.052795353 Force two-norm initial, final = 0.445821 4.86706e-10 Force max component initial, final = 0.298729 1.23487e-10 Final line search alpha, max atom move = 1 1.23487e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51508 | 0.51508 | 0.51508 | 0.0 | 73.16 Neigh | 0.056412 | 0.056412 | 0.056412 | 0.0 | 8.01 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 5.07 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.04 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.11 Other | | 0.09577 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 302376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302376 -439.09911 -439.09911 -373.84735 -76.185585 -497.80004 -547.55642 -439.09911 0 302400 -439.10134 -439.10134 -47.410706 1.2681114 -55.474276 -88.025952 -439.10134 0 302500 -439.10161 -439.10161 -5.4270716 -2.5009548 -7.4638558 -6.3164042 -439.10161 0 302600 -439.10163 -439.10163 -0.11208036 0.021991546 -0.299121 -0.059111643 -439.10163 0 302700 -439.10163 -439.10163 -0.40689079 -0.011437699 0.023766919 -1.2330016 -439.10163 0 302800 -439.10163 -439.10163 -0.10472765 0.099967163 -0.20665923 -0.20749087 -439.10163 0 302900 -439.10163 -439.10163 -0.1287193 -0.20104556 -0.079615489 -0.10549686 -439.10163 0 303000 -439.10163 -439.10163 -0.039361236 -0.083709783 0.03040295 -0.064776875 -439.10163 0 303100 -439.10163 -439.10163 -0.00052443326 0.023830684 -0.040215107 0.014811123 -439.10163 0 303200 -439.10163 -439.10163 0.07961375 0.048641352 0.12354971 0.066650187 -439.10163 0 303300 -439.10163 -439.10163 0.0056016107 0.0098416444 0.0038303738 0.0031328139 -439.10163 0 303330 -439.10163 -439.10163 0.0099065579 0.0245214 -0.0029221498 0.0081204238 -439.10163 0 Loop time of 0.455835 on 1 procs for 954 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 = -439.099109903 -439.101628952 -439.101628952 Force two-norm initial, final = 0.935233 3.56644e-05 Force max component initial, final = 0.674537 3.01947e-05 Final line search alpha, max atom move = 1 3.01947e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34206 | 0.34206 | 0.34206 | 0.0 | 75.04 Neigh | 0.032192 | 0.032192 | 0.032192 | 0.0 | 7.06 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 4.57 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.08 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.21 Other | | 0.05939 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 303330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303330 -439.1411 -439.1411 -557.54397 -249.02394 -707.39192 -716.21605 -439.1411 0 303400 -439.14502 -439.14502 -15.795089 -32.832191 3.6952152 -18.24829 -439.14502 0 303500 -439.14511 -439.14511 -0.15777534 -1.7442605 -3.6508024 4.9217369 -439.14511 0 303600 -439.14511 -439.14511 -0.19376636 -0.36678552 -0.11246365 -0.10204992 -439.14511 0 303700 -439.14511 -439.14511 -0.32256492 -0.16277564 -0.37402751 -0.43089162 -439.14511 0 303789 -439.14511 -439.14511 -0.0010575459 -0.010983724 -0.0071659369 0.014977024 -439.14511 0 Loop time of 0.249604 on 1 procs for 459 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 = -439.141101166 -439.145111834 -439.145111834 Force two-norm initial, final = 1.29898 2.63257e-05 Force max component initial, final = 0.882101 1.84416e-05 Final line search alpha, max atom move = 1 1.84416e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16402 | 0.16402 | 0.16402 | 0.0 | 65.71 Neigh | 0.044865 | 0.044865 | 0.044865 | 0.0 | 17.97 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 5.10 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.05 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.18 Other | | 0.02743 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 180 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 : 303789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303789 -439.17435 -439.17435 -520.70663 -175.71578 -707.51955 -678.88455 -439.17435 0 303800 -439.17738 -439.17738 -66.837897 6.1711186 -133.9906 -72.694203 -439.17738 0 303900 -439.17801 -439.17801 26.216284 34.283344 40.732437 3.6330717 -439.17801 0 304000 -439.17804 -439.17804 -3.6188145 -1.4771561 -3.1060767 -6.2732109 -439.17804 0 304100 -439.17805 -439.17805 0.036850283 0.064450307 0.031030014 0.015070528 -439.17805 0 304200 -439.17805 -439.17805 0.019157573 0.015010719 0.020322987 0.022139015 -439.17805 0 304208 -439.17805 -439.17805 -0.022539749 -0.024488876 -0.020743954 -0.022386415 -439.17805 0 Loop time of 0.282083 on 1 procs for 419 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 = -439.1743513 -439.178046338 -439.178046338 Force two-norm initial, final = 1.24732 4.82063e-05 Force max component initial, final = 0.871095 3.01339e-05 Final line search alpha, max atom move = 1 3.01339e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1937 | 0.1937 | 0.1937 | 0.0 | 68.67 Neigh | 0.040887 | 0.040887 | 0.040887 | 0.0 | 14.49 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 5.67 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.14 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.17 Other | | 0.03063 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 150 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 : 304208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304208 -439.19287 -439.19287 -338.63722 110.73443 -625.33683 -501.30927 -439.19287 0 304300 -439.19513 -439.19513 11.691054 24.432767 33.936008 -23.295612 -439.19513 0 304400 -439.19514 -439.19514 -4.0563327 -1.9588729 -4.9130897 -5.2970356 -439.19514 0 304500 -439.19515 -439.19515 0.83839283 0.99626558 1.0032693 0.51564363 -439.19515 0 304600 -439.19515 -439.19515 -0.64564948 -0.97902655 -0.48396058 -0.4739613 -439.19515 0 304700 -439.19515 -439.19515 0.020486753 0.017956417 0.019720563 0.023783278 -439.19515 0 304717 -439.19515 -439.19515 -0.00086734318 -0.0017992009 -0.00029555098 -0.00050727761 -439.19515 0 Loop time of 0.563586 on 1 procs for 509 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 = -439.192870824 -439.19514949 -439.19514949 Force two-norm initial, final = 1.01048 2.33913e-06 Force max component initial, final = 0.769675 2.21304e-06 Final line search alpha, max atom move = 1 2.21304e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32218 | 0.32218 | 0.32218 | 0.0 | 57.17 Neigh | 0.14034 | 0.14034 | 0.14034 | 0.0 | 24.90 Comm | 0.043491 | 0.043491 | 0.043491 | 0.0 | 7.72 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.10 Other | | 0.05689 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 140 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 : 304717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304717 -439.19015 -439.19015 -79.042581 509.09285 -516.55093 -229.66967 -439.19015 0 304800 -439.19119 -439.19119 -7.7482141 -3.4265156 -8.5104948 -11.307632 -439.19119 0 304900 -439.1912 -439.1912 1.6014712 4.0909331 0.77509594 -0.06161533 -439.1912 0 305000 -439.1912 -439.1912 -0.067587727 0.4652404 -2.2085513 1.5405477 -439.1912 0 305100 -439.1912 -439.1912 0.00091225722 0.035613527 0.071722384 -0.10459914 -439.1912 0 305200 -439.1912 -439.1912 -0.00052488591 -0.00049167375 -0.00062605223 -0.00045693176 -439.1912 0 305216 -439.1912 -439.1912 -3.2583227e-06 4.3830394e-05 -2.6613911e-05 -2.699145e-05 -439.1912 0 Loop time of 0.260266 on 1 procs for 499 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 = -439.190146439 -439.19120279 -439.19120279 Force two-norm initial, final = 0.940735 1.10207e-07 Force max component initial, final = 0.635652 5.38943e-08 Final line search alpha, max atom move = 1 5.38943e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19671 | 0.19671 | 0.19671 | 0.0 | 75.58 Neigh | 0.017013 | 0.017013 | 0.017013 | 0.0 | 6.54 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 4.46 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.12 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.19 Other | | 0.03414 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 78 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 : 305216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305216 -439.16222 -439.16222 248.33784 918.48189 -378.27136 204.80298 -439.16222 0 305300 -439.16416 -439.16416 5.2158027 5.5873301 -3.5931981 13.653276 -439.16416 0 305400 -439.16419 -439.16419 3.7394869 2.8005873 6.5993049 1.8185685 -439.16419 0 305500 -439.1642 -439.1642 2.5660143 2.8168885 1.5135455 3.3676089 -439.1642 0 305600 -439.1642 -439.1642 -0.001997314 -0.0059733378 -0.0051849549 0.0051663505 -439.1642 0 305700 -439.1642 -439.1642 -0.00051710691 -7.4619645e-06 -0.00047794752 -0.0010659112 -439.1642 0 305800 -439.1642 -439.1642 -2.9872664e-05 -0.0003307857 -6.1303595e-05 0.00030247131 -439.1642 0 305900 -439.1642 -439.1642 5.692999e-06 7.3671043e-06 4.6568081e-06 5.0550847e-06 -439.1642 0 306000 -439.1642 -439.1642 -5.5188503e-09 -8.3986794e-09 -1.3436648e-08 5.2787768e-09 -439.1642 0 306100 -439.1642 -439.1642 1.6030324e-09 1.338105e-08 5.0040292e-09 -1.3575982e-08 -439.1642 0 306200 -439.1642 -439.1642 -3.5355486e-09 3.2510234e-10 -5.852334e-09 -5.079414e-09 -439.1642 0 306246 -439.1642 -439.1642 -6.3723218e-09 -6.8615513e-09 -6.5187579e-09 -5.7366561e-09 -439.1642 0 Loop time of 0.924598 on 1 procs for 1030 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 = -439.162221312 -439.16420434 -439.16420434 Force two-norm initial, final = 1.25524 1.36586e-11 Force max component initial, final = 1.1302 8.43634e-12 Final line search alpha, max atom move = 1 8.43634e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67003 | 0.67003 | 0.67003 | 0.0 | 72.47 Neigh | 0.040208 | 0.040208 | 0.040208 | 0.0 | 4.35 Comm | 0.059297 | 0.059297 | 0.059297 | 0.0 | 6.41 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.05 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.12 Other | | 0.1535 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 306246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306246 -439.11669 -439.11669 446.70721 1028.5988 -258.85475 570.37756 -439.11669 0 306300 -439.12047 -439.12047 4.2043403 8.9634446 21.629735 -17.980159 -439.12047 0 306400 -439.12054 -439.12054 0.63028837 2.8366873 -4.5840315 3.6382093 -439.12054 0 306500 -439.12055 -439.12055 -0.27701174 -0.090204497 -0.43727136 -0.30355937 -439.12055 0 306600 -439.12055 -439.12055 0.49348263 0.46733102 0.40217238 0.6109445 -439.12055 0 306700 -439.12055 -439.12055 -0.014763285 -0.0083925746 -0.031693582 -0.0042036994 -439.12055 0 306800 -439.12055 -439.12055 0.00051683332 -0.00033080912 0.0012437082 0.00063760089 -439.12055 0 306900 -439.12055 -439.12055 9.4983435e-05 5.6849264e-05 0.00013001701 9.8084033e-05 -439.12055 0 307000 -439.12055 -439.12055 2.3817709e-07 1.6252362e-06 8.3719631e-06 -9.282668e-06 -439.12055 0 307100 -439.12055 -439.12055 -1.3242491e-09 -5.7142297e-10 -1.4796084e-09 -1.9217159e-09 -439.12055 0 307127 -439.12055 -439.12055 9.0414337e-09 1.8038178e-08 -1.1043268e-09 1.019045e-08 -439.12055 0 Loop time of 0.784384 on 1 procs for 881 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 = -439.116685227 -439.120551986 -439.120551986 Force two-norm initial, final = 1.4968 2.5612e-11 Force max component initial, final = 1.26589 2.21843e-11 Final line search alpha, max atom move = 1 2.21843e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57186 | 0.57186 | 0.57186 | 0.0 | 72.91 Neigh | 0.092976 | 0.092976 | 0.092976 | 0.0 | 11.85 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 4.94 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.04 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.13 Other | | 0.07949 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 307127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307127 -439.06929 -439.06929 396.5864 707.93637 -178.42081 660.24365 -439.06929 0 307200 -439.07326 -439.07326 -5.3792429 -15.631489 -28.774382 28.268142 -439.07326 0 307300 -439.07335 -439.07335 -14.505451 -10.088626 -5.6601694 -27.767556 -439.07335 0 307400 -439.07336 -439.07336 -0.26052792 2.5691271 -1.5418574 -1.8088535 -439.07336 0 307500 -439.07336 -439.07336 -0.60131712 -0.94819956 -0.47015767 -0.38559413 -439.07336 0 307600 -439.07336 -439.07336 0.0058226868 -0.0052384076 0.005664766 0.017041702 -439.07336 0 307700 -439.07336 -439.07336 0.00031207788 0.00048933467 0.00021150941 0.00023538957 -439.07336 0 307800 -439.07336 -439.07336 0.00025986812 0.00037951683 0.0001063552 0.00029373231 -439.07336 0 307889 -439.07336 -439.07336 -5.9632256e-07 -1.8047111e-06 2.6262704e-07 -2.4688357e-07 -439.07336 0 Loop time of 0.767941 on 1 procs for 762 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 = -439.069293706 -439.07336013 -439.07336013 Force two-norm initial, final = 1.23334 2.30955e-09 Force max component initial, final = 0.871515 2.22092e-09 Final line search alpha, max atom move = 1 2.22092e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5994 | 0.5994 | 0.5994 | 0.0 | 78.05 Neigh | 0.048709 | 0.048709 | 0.048709 | 0.0 | 6.34 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.84 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.04 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.09684 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 307889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307889 -439.02009 -439.02009 168.03115 44.692269 -95.143324 554.54449 -439.02009 0 307900 -439.02206 -439.02206 26.602793 23.79348 20.470259 35.544639 -439.02206 0 308000 -439.02247 -439.02247 4.0666774 12.526356 5.1961791 -5.5225031 -439.02247 0 308100 -439.02247 -439.02247 0.0032798022 1.7871934 -4.6343689 2.8570149 -439.02247 0 308200 -439.02248 -439.02248 -0.3067893 -0.43497936 -0.69988811 0.21449958 -439.02248 0 308300 -439.02248 -439.02248 -0.023366336 -0.011855422 -0.31347776 0.25523418 -439.02248 0 308400 -439.02248 -439.02248 -0.016713409 -0.012962733 -0.021447237 -0.015730256 -439.02248 0 308500 -439.02248 -439.02248 -1.4861178e-05 -1.0667254e-05 -1.5214359e-05 -1.8701921e-05 -439.02248 0 308600 -439.02248 -439.02248 -1.6550903e-07 -1.5415916e-07 -1.6937728e-07 -1.7299065e-07 -439.02248 0 308700 -439.02248 -439.02248 1.3805595e-08 -3.1234584e-08 3.2178177e-08 4.0473192e-08 -439.02248 0 308774 -439.02248 -439.02248 -2.0467977e-09 -6.5733623e-09 1.2211826e-09 -7.8821333e-10 -439.02248 0 Loop time of 0.886857 on 1 procs for 885 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 = -439.020092334 -439.022477161 -439.022477161 Force two-norm initial, final = 0.719436 1.07055e-11 Force max component initial, final = 0.682872 8.09578e-12 Final line search alpha, max atom move = 1 8.09578e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65362 | 0.65362 | 0.65362 | 0.0 | 73.70 Neigh | 0.10183 | 0.10183 | 0.10183 | 0.0 | 11.48 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 2.29 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.04 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.1098 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 148 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 : 308774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308774 -438.94871 -438.94871 -4.0553652 -506.47428 -20.186686 514.49487 -438.94871 0 308800 -438.95038 -438.95038 -211.31214 -260.60582 -179.09718 -194.23341 -438.95038 0 308900 -438.95054 -438.95054 -2.588961 -9.069565 7.1586028 -5.855921 -438.95054 0 309000 -438.95055 -438.95055 -0.62470848 -0.81538865 -2.8384783 1.7797415 -438.95055 0 309100 -438.95055 -438.95055 1.6930194 1.4310483 1.2283694 2.4196404 -438.95055 0 309200 -438.95055 -438.95055 0.049629678 0.011664531 0.10679781 0.030426689 -438.95055 0 309300 -438.95055 -438.95055 0.049132169 0.022766877 -0.00059367325 0.1252233 -438.95055 0 309400 -438.95055 -438.95055 0.059669296 0.0033866606 0.047945143 0.12767608 -438.95055 0 309500 -438.95055 -438.95055 0.0017295705 0.031916462 -0.065418109 0.038690359 -438.95055 0 309574 -438.95055 -438.95055 0.0084152251 0.0029218643 0.0078857408 0.01443807 -438.95055 0 Loop time of 0.651413 on 1 procs for 800 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 = -438.94870929 -438.950551415 -438.950551415 Force two-norm initial, final = 0.903346 3.04839e-05 Force max component initial, final = 0.633624 1.77737e-05 Final line search alpha, max atom move = 1 1.77737e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47387 | 0.47387 | 0.47387 | 0.0 | 72.74 Neigh | 0.046923 | 0.046923 | 0.046923 | 0.0 | 7.20 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 5.01 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.05 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.16 Other | | 0.09666 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 309574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309574 -438.85054 -438.85054 -47.906122 -716.21661 -8.8916958 581.38994 -438.85054 0 309600 -438.85263 -438.85263 -34.813145 -39.044591 -101.53795 36.143112 -438.85263 0 309700 -438.85283 -438.85283 -5.6940925 -3.3250768 -9.3250135 -4.4321873 -438.85283 0 309800 -438.85284 -438.85284 -1.2392518 0.14485182 -1.8030385 -2.0595688 -438.85284 0 309900 -438.85284 -438.85284 -0.020857223 -0.07439105 0.029276105 -0.017456724 -438.85284 0 310000 -438.85284 -438.85284 0.0057982672 0.001632371 0.0034396317 0.012322799 -438.85284 0 310100 -438.85284 -438.85284 0.05972163 -0.006816262 0.073379758 0.11260139 -438.85284 0 310200 -438.85284 -438.85284 0.010481009 0.035219491 -0.0030701819 -0.00070628222 -438.85284 0 310300 -438.85284 -438.85284 -0.014366576 -0.038920729 0.0086980392 -0.012877038 -438.85284 0 310400 -438.85284 -438.85284 -0.00042095951 -0.00026980663 -0.00045979115 -0.00053328074 -438.85284 0 310500 -438.85284 -438.85284 1.3983042e-05 1.7864908e-05 1.946472e-05 4.619499e-06 -438.85284 0 310523 -438.85284 -438.85284 -5.4434399e-07 -5.064163e-07 -2.4268828e-07 -8.8392738e-07 -438.85284 0 Loop time of 0.850295 on 1 procs for 949 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 = -438.850541134 -438.852842362 -438.852842362 Force two-norm initial, final = 1.14864 1.98219e-09 Force max component initial, final = 0.882043 1.08803e-09 Final line search alpha, max atom move = 1 1.08803e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68852 | 0.68852 | 0.68852 | 0.0 | 80.97 Neigh | 0.040752 | 0.040752 | 0.040752 | 0.0 | 4.79 Comm | 0.026235 | 0.026235 | 0.026235 | 0.0 | 3.09 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.05 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.12 Other | | 0.09332 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 310523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310523 -438.74464 -438.74464 -75.455986 -781.01992 -48.397874 603.04984 -438.74464 0 310600 -438.74687 -438.74687 -12.455246 -9.2274984 -13.451135 -14.687103 -438.74687 0 310700 -438.74694 -438.74694 1.4945509 -3.4562884 0.99781664 6.9421245 -438.74694 0 310800 -438.74695 -438.74695 -0.19754895 0.29178892 0.01935166 -0.90378744 -438.74695 0 310900 -438.74695 -438.74695 0.20721101 0.13619943 0.24858853 0.23684508 -438.74695 0 311000 -438.74695 -438.74695 -0.0061416657 -0.008744169 -0.010721031 0.0010402031 -438.74695 0 311100 -438.74695 -438.74695 1.5232856e-05 0.0006620954 -0.0010234677 0.0004070709 -438.74695 0 311200 -438.74695 -438.74695 0.00027761886 0.00027482443 0.00035015029 0.00020788187 -438.74695 0 311234 -438.74695 -438.74695 5.7682361e-08 2.5418521e-06 -1.1754535e-06 -1.1933515e-06 -438.74695 0 Loop time of 0.679098 on 1 procs for 711 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 = -438.744639085 -438.74694871 -438.74694871 Force two-norm initial, final = 1.22803 1.50512e-08 Force max component initial, final = 0.961829 3.93545e-09 Final line search alpha, max atom move = 1 3.93545e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50155 | 0.50155 | 0.50155 | 0.0 | 73.86 Neigh | 0.064966 | 0.064966 | 0.064966 | 0.0 | 9.57 Comm | 0.020738 | 0.020738 | 0.020738 | 0.0 | 3.05 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.05 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.09067 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 157 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 : 311234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311234 -438.648 -438.648 -22.249934 -663.50161 -47.859307 644.61112 -438.648 0 311300 -438.65026 -438.65026 -4.9460074 -6.8283065 -6.9893737 -1.020342 -438.65026 0 311400 -438.65032 -438.65032 7.6914407 3.2446486 7.8626791 11.966994 -438.65032 0 311500 -438.65034 -438.65034 -3.3401522 -4.7323729 -2.203034 -3.0850499 -438.65034 0 311600 -438.65034 -438.65034 -0.016340945 0.08109076 0.0024030271 -0.13251662 -438.65034 0 311700 -438.65034 -438.65034 -0.0028799547 -0.0065874602 0.0014617047 -0.0035141086 -438.65034 0 311800 -438.65034 -438.65034 -2.228284e-05 -1.9245878e-05 -2.0986047e-05 -2.6616597e-05 -438.65034 0 311900 -438.65034 -438.65034 -5.3800314e-08 -3.4331777e-08 1.8270827e-07 -3.0977743e-07 -438.65034 0 312000 -438.65034 -438.65034 -1.9806372e-08 -1.838137e-08 -2.2659099e-08 -1.8378647e-08 -438.65034 0 312076 -438.65034 -438.65034 -4.6844577e-10 -6.0801103e-10 6.6088085e-10 -1.4582071e-09 -438.65034 0 Loop time of 1.00664 on 1 procs for 842 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.648000288 -438.650338605 -438.650338605 Force two-norm initial, final = 1.15425 2.99666e-12 Force max component initial, final = 0.817084 1.7949e-12 Final line search alpha, max atom move = 1 1.7949e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76605 | 0.76605 | 0.76605 | 0.0 | 76.10 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 10.19 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 2.27 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.04 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.10 Other | | 0.1137 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 312076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312076 -438.56727 -438.56727 80.796654 -446.22617 -12.179594 700.79572 -438.56727 0 312100 -438.56943 -438.56943 -3.2807163 -96.316997 22.555968 63.91888 -438.56943 0 312200 -438.56972 -438.56972 5.8903042 40.687716 -19.502431 -3.5143718 -438.56972 0 312300 -438.56973 -438.56973 -0.83288736 2.7080322 -3.051475 -2.1552193 -438.56973 0 312400 -438.56974 -438.56974 -0.82050461 -0.68915479 -0.84621525 -0.9261438 -438.56974 0 312500 -438.56974 -438.56974 -0.006309459 -0.017009317 -0.0062396519 0.0043205914 -438.56974 0 312600 -438.56974 -438.56974 -0.00034844278 -0.0010664269 0.00049090482 -0.00046980621 -438.56974 0 312700 -438.56974 -438.56974 -8.1700008e-05 0.0002622843 0.00018483726 -0.00069222158 -438.56974 0 312757 -438.56974 -438.56974 7.4477887e-05 -3.4682201e-05 2.188026e-05 0.0002362356 -438.56974 0 Loop time of 0.812732 on 1 procs for 681 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 = -438.567273902 -438.569735079 -438.569735079 Force two-norm initial, final = 1.04137 4.85087e-07 Force max component initial, final = 0.863023 2.90822e-07 Final line search alpha, max atom move = 1 2.90822e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63054 | 0.63054 | 0.63054 | 0.0 | 77.58 Neigh | 0.076238 | 0.076238 | 0.076238 | 0.0 | 9.38 Comm | 0.030393 | 0.030393 | 0.030393 | 0.0 | 3.74 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.09 Other | | 0.07453 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 312757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312757 -438.50246 -438.50246 138.66487 -289.43617 11.662395 693.76838 -438.50246 0 312800 -438.50462 -438.50462 -17.516638 -10.853555 -19.72006 -21.9763 -438.50462 0 312900 -438.50474 -438.50474 -4.1527576 -5.3573624 -2.8493427 -4.2515676 -438.50474 0 313000 -438.50475 -438.50475 0.43576934 0.36498316 0.59230993 0.35001494 -438.50475 0 313100 -438.50475 -438.50475 0.053629034 0.0036776441 0.19229936 -0.035089904 -438.50475 0 313200 -438.50475 -438.50475 -0.021850725 0.041894908 -0.034531413 -0.072915671 -438.50475 0 313300 -438.50475 -438.50475 0.0036805843 0.028623104 -0.046588597 0.029007245 -438.50475 0 313400 -438.50475 -438.50475 0.0063221561 0.0040714437 0.0062065093 0.0086885153 -438.50475 0 313500 -438.50475 -438.50475 0.0028639175 -0.0061415082 -0.0026360351 0.017369296 -438.50475 0 313521 -438.50475 -438.50475 0.0016902149 -0.0054182571 -0.0031896246 0.013678526 -438.50475 0 Loop time of 0.548441 on 1 procs for 764 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 = -438.502458513 -438.504745808 -438.504745808 Force two-norm initial, final = 0.945964 1.85823e-05 Force max component initial, final = 0.854434 1.68421e-05 Final line search alpha, max atom move = 1 1.68421e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40271 | 0.40271 | 0.40271 | 0.0 | 73.43 Neigh | 0.036987 | 0.036987 | 0.036987 | 0.0 | 6.74 Comm | 0.032903 | 0.032903 | 0.032903 | 0.0 | 6.00 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.13 Other | | 0.07494 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 144 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 : 313521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313521 -438.45268 -438.45268 161.90648 -172.79505 23.808015 634.70648 -438.45268 0 313600 -438.45451 -438.45451 26.607651 13.869163 1.6535271 64.300263 -438.45451 0 313700 -438.45455 -438.45455 -2.6554312 -2.4648317 -3.7548561 -1.7466058 -438.45455 0 313800 -438.45456 -438.45456 -0.044869418 0.0038680878 -0.10438172 -0.034094625 -438.45456 0 313900 -438.45456 -438.45456 -0.10447251 -0.069449834 -0.14133573 -0.10263196 -438.45456 0 314000 -438.45456 -438.45456 0.0004008167 0.0051599902 0.00014852488 -0.004106065 -438.45456 0 314100 -438.45456 -438.45456 -0.0036501284 -0.0036060292 -0.0002989094 -0.0070454466 -438.45456 0 314200 -438.45456 -438.45456 -0.0002178229 -0.00029779298 -0.00027356126 -8.2114443e-05 -438.45456 0 314300 -438.45456 -438.45456 2.2148279e-07 2.2104061e-07 1.9753453e-07 2.4587322e-07 -438.45456 0 314343 -438.45456 -438.45456 3.4440187e-08 1.5084055e-08 4.4762179e-08 4.3474326e-08 -438.45456 0 Loop time of 0.733839 on 1 procs for 822 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 = -438.452680111 -438.454555916 -438.454555916 Force two-norm initial, final = 0.830315 8.13949e-11 Force max component initial, final = 0.781779 5.51384e-11 Final line search alpha, max atom move = 1 5.51384e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54831 | 0.54831 | 0.54831 | 0.0 | 74.72 Neigh | 0.066333 | 0.066333 | 0.066333 | 0.0 | 9.04 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 5.21 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.05 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.12 Other | | 0.07966 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 138 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 : 314343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314343 -438.4174 -438.4174 143.87262 -104.6848 23.159341 513.14333 -438.4174 0 314400 -438.41858 -438.41858 8.588658 41.636948 -5.5855905 -10.285383 -438.41858 0 314500 -438.41863 -438.41863 -3.1735332 -11.511308 0.16978662 1.8209216 -438.41863 0 314600 -438.41863 -438.41863 2.2859899 2.6468481 1.6165953 2.5945263 -438.41863 0 314700 -438.41863 -438.41863 -0.061637007 -0.037563152 -0.08068174 -0.06666613 -438.41863 0 314800 -438.41863 -438.41863 -0.0050653899 0.045418521 -0.025874525 -0.034740166 -438.41863 0 314900 -438.41863 -438.41863 0.01557177 0.019488889 0.016223629 0.011002791 -438.41863 0 315000 -438.41863 -438.41863 4.1190747e-05 -0.00014257941 -9.4824008e-05 0.00036097566 -438.41863 0 315100 -438.41863 -438.41863 3.921727e-06 -7.6809831e-05 8.1203931e-05 7.3710811e-06 -438.41863 0 315160 -438.41863 -438.41863 4.2275706e-09 -9.8162264e-08 6.1775401e-08 4.9069575e-08 -438.41863 0 Loop time of 0.402947 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 = -438.417396995 -438.418630066 -438.418630066 Force two-norm initial, final = 0.662226 1.91555e-10 Force max component initial, final = 0.632121 1.20951e-10 Final line search alpha, max atom move = 1 1.20951e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31065 | 0.31065 | 0.31065 | 0.0 | 77.09 Neigh | 0.027264 | 0.027264 | 0.027264 | 0.0 | 6.77 Comm | 0.016732 | 0.016732 | 0.016732 | 0.0 | 4.15 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.07 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.18 Other | | 0.04732 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 315160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315160 -438.39529 -438.39529 102.37993 -63.234098 15.725146 354.64873 -438.39529 0 315200 -438.39585 -438.39585 2.4908541 10.841802 5.5415476 -8.9107873 -438.39585 0 315300 -438.39588 -438.39588 -1.1472096 -0.46208098 -0.73873078 -2.2408171 -438.39588 0 315400 -438.39589 -438.39589 -0.9003815 1.8058683 -0.58432873 -3.922684 -438.39589 0 315500 -438.39589 -438.39589 0.19164783 -0.33628938 0.59628443 0.31494843 -438.39589 0 315600 -438.39589 -438.39589 -0.0090821136 -0.020004326 0.00060509915 -0.0078471136 -438.39589 0 Loop time of 0.241713 on 1 procs for 440 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 = -438.395286082 -438.39588765 -438.39588765 Force two-norm initial, final = 0.456041 4.3569e-05 Force max component initial, final = 0.436922 2.46489e-05 Final line search alpha, max atom move = 1 2.46489e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17491 | 0.17491 | 0.17491 | 0.0 | 72.36 Neigh | 0.0265 | 0.0265 | 0.0265 | 0.0 | 10.96 Comm | 0.011206 | 0.011206 | 0.011206 | 0.0 | 4.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.05 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.20 Other | | 0.02848 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 315600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315600 -438.38436 -438.38436 55.083308 -31.52511 7.5882369 189.1868 -438.38436 0 315700 -438.38455 -438.38455 -0.97694229 -4.2230193 0.60040795 0.6917845 -438.38455 0 315800 -438.38456 -438.38456 -0.77462524 0.18061142 -1.8473589 -0.65712824 -438.38456 0 315896 -438.38456 -438.38456 0.013356355 0.028889573 -0.005646104 0.016825595 -438.38456 0 Loop time of 0.196408 on 1 procs for 296 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 = -438.384360918 -438.384556583 -438.384556583 Force two-norm initial, final = 0.243737 5.81718e-05 Force max component initial, final = 0.233092 3.55969e-05 Final line search alpha, max atom move = 1 3.55969e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14458 | 0.14458 | 0.14458 | 0.0 | 73.61 Neigh | 0.016132 | 0.016132 | 0.016132 | 0.0 | 8.21 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 6.28 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.14 Other | | 0.02299 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 315896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315896 -438.38298 -438.38298 8.2210034 -3.7752032 1.1907343 27.247479 -438.38298 0 315900 -438.38298 -438.38298 -15.43813 -26.480381 -25.92666 6.0926499 -438.38298 0 316000 -438.38302 -438.38302 0.87728498 1.2062189 0.60002508 0.82561091 -438.38302 0 316100 -438.38302 -438.38302 0.57265139 0.16435065 0.39502446 1.1585791 -438.38302 0 316200 -438.38302 -438.38302 0.004436166 -0.034536968 0.024962801 0.022882665 -438.38302 0 316292 -438.38302 -438.38302 -0.0045967381 0.009565642 0.00038658373 -0.02374244 -438.38302 0 Loop time of 0.187814 on 1 procs for 396 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 = -438.382981838 -438.38301888 -438.38301888 Force two-norm initial, final = 0.0425791 3.29899e-05 Force max component initial, final = 0.0335721 2.92533e-05 Final line search alpha, max atom move = 1 2.92533e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14551 | 0.14551 | 0.14551 | 0.0 | 77.48 Neigh | 0.0091696 | 0.0091696 | 0.0091696 | 0.0 | 4.88 Comm | 0.0082695 | 0.0082695 | 0.0082695 | 0.0 | 4.40 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.07 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.18 Other | | 0.02441 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 30 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 : 316292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316292 -438.39089 -438.39089 -37.649549 23.209722 -4.555646 -131.60272 -438.39089 0 316300 -438.39094 -438.39094 -31.231244 -62.549929 -77.10755 45.963746 -438.39094 0 316400 -438.391 -438.391 -0.24729355 0.47541462 2.0481472 -3.2654424 -438.391 0 316500 -438.391 -438.391 0.047744929 -0.076169935 0.34319779 -0.12379307 -438.391 0 316600 -438.391 -438.391 -0.34861558 -0.12654715 -0.46821294 -0.45108665 -438.391 0 316700 -438.391 -438.391 -0.0083016179 -0.011340715 -0.004514736 -0.0090494027 -438.391 0 316800 -438.391 -438.391 -0.0016995177 -0.0022436956 -0.0012006807 -0.0016541769 -438.391 0 316900 -438.391 -438.391 -2.2442353e-05 -0.00019624723 0.00016104491 -3.2124734e-05 -438.391 0 317000 -438.391 -438.391 -1.5109872e-07 -1.9102993e-05 -2.418433e-05 4.2834027e-05 -438.391 0 317100 -438.391 -438.391 -7.3203385e-08 -8.806663e-08 -3.0404635e-08 -1.0113889e-07 -438.391 0 317150 -438.391 -438.391 -8.8899126e-09 -2.0633546e-08 -5.8387837e-09 -1.9740841e-10 -438.391 0 Loop time of 0.811589 on 1 procs for 858 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.390889148 -438.39100325 -438.39100325 Force two-norm initial, final = 0.170532 2.75961e-11 Force max component initial, final = 0.162151 2.54216e-11 Final line search alpha, max atom move = 1 2.54216e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65847 | 0.65847 | 0.65847 | 0.0 | 81.13 Neigh | 0.01817 | 0.01817 | 0.01817 | 0.0 | 2.24 Comm | 0.050602 | 0.050602 | 0.050602 | 0.0 | 6.23 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.03 Modify | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 0.33 Other | | 0.0814 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 317150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317150 -438.40938 -438.40938 -81.266388 54.139102 -10.656401 -287.28186 -438.40938 0 317200 -438.40978 -438.40978 1.333461 3.5694827 0.22888667 0.20201359 -438.40978 0 317300 -438.4098 -438.4098 -3.763584 -11.972813 -0.72806525 1.4101263 -438.4098 0 317400 -438.4098 -438.4098 -0.015415485 -0.014713807 -0.046594312 0.015061665 -438.4098 0 317500 -438.4098 -438.4098 0.17909303 0.0911416 0.025629038 0.42050845 -438.4098 0 317600 -438.4098 -438.4098 -0.19077544 -0.13144882 -0.18613732 -0.25474019 -438.4098 0 317700 -438.4098 -438.4098 -0.048367874 -0.033708095 -0.089400273 -0.021995254 -438.4098 0 317800 -438.4098 -438.4098 -0.08598873 -0.12407822 -0.14741212 0.013524155 -438.4098 0 317900 -438.4098 -438.4098 0.012446328 -0.0021065303 -0.012694355 0.05213987 -438.4098 0 318000 -438.4098 -438.4098 0.006051245 0.0055761216 0.0042147595 0.008362854 -438.4098 0 318100 -438.4098 -438.4098 0.0086926223 0.0018577262 0.0047166428 0.019503498 -438.4098 0 318200 -438.4098 -438.4098 0.00010878073 -0.00033269072 0.00047310324 0.00018592968 -438.4098 0 318300 -438.4098 -438.4098 -1.1067655e-06 -7.1202674e-07 -1.374989e-06 -1.2332807e-06 -438.4098 0 318344 -438.4098 -438.4098 1.1819241e-08 9.5844079e-08 6.9805431e-08 -1.3019179e-07 -438.4098 0 Loop time of 0.630405 on 1 procs for 1194 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 = -438.409381282 -438.409803641 -438.409803641 Force two-norm initial, final = 0.369979 2.29073e-10 Force max component initial, final = 0.353957 1.60418e-10 Final line search alpha, max atom move = 1 1.60418e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49798 | 0.49798 | 0.49798 | 0.0 | 78.99 Neigh | 0.026391 | 0.026391 | 0.026391 | 0.0 | 4.19 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 4.30 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.05 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.21 Other | | 0.0773 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 318344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318344 -438.44028 -438.44028 -120.75074 91.339577 -16.645031 -436.94677 -438.44028 0 318400 -438.44119 -438.44119 4.6188816 8.6964115 2.2812144 2.8790189 -438.44119 0 318500 -438.44124 -438.44124 2.7649175 2.8457456 2.13609 3.3129168 -438.44124 0 318600 -438.44124 -438.44124 0.33454709 -0.1139078 -1.122591 2.2401401 -438.44124 0 318700 -438.44124 -438.44124 -1.1541447 -2.0377807 -1.0649507 -0.35970259 -438.44124 0 318800 -438.44124 -438.44124 0.0071537193 0.013014953 0.015385569 -0.0069393635 -438.44124 0 318878 -438.44124 -438.44124 0.0054473938 0.0085774284 0.0030378897 0.0047268634 -438.44124 0 Loop time of 0.300626 on 1 procs for 534 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 = -438.440277784 -438.441238689 -438.441238689 Force two-norm initial, final = 0.564132 1.40601e-05 Force max component initial, final = 0.538326 1.05653e-05 Final line search alpha, max atom move = 1 1.05653e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21786 | 0.21786 | 0.21786 | 0.0 | 72.47 Neigh | 0.035636 | 0.035636 | 0.035636 | 0.0 | 11.85 Comm | 0.012875 | 0.012875 | 0.012875 | 0.0 | 4.28 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.06 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.17 Other | | 0.03358 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 123 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 : 318878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318878 -438.48511 -438.48511 -142.69454 148.33511 -18.32774 -558.091 -438.48511 0 318900 -438.48652 -438.48652 -19.132674 -24.175141 -31.817533 -1.4053472 -438.48652 0 319000 -438.48668 -438.48668 6.6232305 8.5467063 11.376742 -0.053756569 -438.48668 0 319100 -438.48669 -438.48669 6.7799703 13.262551 1.4720235 5.6053369 -438.48669 0 319200 -438.48669 -438.48669 -0.040478549 -0.06685206 -0.015375246 -0.039208342 -438.48669 0 319300 -438.48669 -438.48669 0.00056692779 -0.0039153346 0.0034527863 0.0021633316 -438.48669 0 319400 -438.48669 -438.48669 0.00072078277 -5.212296e-05 0.00063486704 0.0015796042 -438.48669 0 319500 -438.48669 -438.48669 -1.0695079e-08 3.1373023e-07 1.3248976e-07 -4.7830522e-07 -438.48669 0 319600 -438.48669 -438.48669 1.2355922e-08 1.3994591e-08 2.8260767e-08 -5.1875944e-09 -438.48669 0 319628 -438.48669 -438.48669 6.2231026e-08 9.8470009e-08 9.6279291e-08 -8.0562239e-09 -438.48669 0 Loop time of 0.61177 on 1 procs for 750 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 = -438.485114819 -438.486692518 -438.486692518 Force two-norm initial, final = 0.728587 1.70308e-10 Force max component initial, final = 0.687515 1.21269e-10 Final line search alpha, max atom move = 1 1.21269e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41219 | 0.41219 | 0.41219 | 0.0 | 67.38 Neigh | 0.093107 | 0.093107 | 0.093107 | 0.0 | 15.22 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 3.21 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.05 Modify | 0.016422 | 0.016422 | 0.016422 | 0.0 | 2.68 Other | | 0.07016 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 319628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319628 -438.54479 -438.54479 -126.63597 251.49964 -9.2344036 -622.17315 -438.54479 0 319700 -438.54672 -438.54672 -1.1790525 -2.9560534 -3.948295 3.3671908 -438.54672 0 319800 -438.54679 -438.54679 4.7223388 -1.0101757 4.3028017 10.87439 -438.54679 0 319900 -438.5468 -438.5468 0.078508771 0.70356468 -0.00021346353 -0.4678249 -438.5468 0 320000 -438.5468 -438.5468 -0.72259514 -0.82280317 -0.65365391 -0.69132836 -438.5468 0 320100 -438.5468 -438.5468 -0.010005974 -0.0090561263 -0.0092670748 -0.011694721 -438.5468 0 320200 -438.5468 -438.5468 -0.0098165899 -0.0088606897 -0.012065901 -0.0085231785 -438.5468 0 320300 -438.5468 -438.5468 -0.00036096063 -0.0026380271 -0.0005009694 0.0020561146 -438.5468 0 320400 -438.5468 -438.5468 -8.208791e-06 3.9188004e-05 0.00018082687 -0.00024464125 -438.5468 0 320500 -438.5468 -438.5468 3.8632143e-08 6.1493909e-08 1.2580618e-08 4.1821902e-08 -438.5468 0 320600 -438.5468 -438.5468 1.3481256e-08 9.9942831e-09 2.1343562e-08 9.1059217e-09 -438.5468 0 320629 -438.5468 -438.5468 2.9095006e-09 2.3529127e-09 -5.6865191e-10 6.9442411e-09 -438.5468 0 Loop time of 1.0374 on 1 procs for 1001 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 = -438.544788188 -438.54680487 -438.54680487 Force two-norm initial, final = 0.844178 9.6544e-12 Force max component initial, final = 0.76637 8.55553e-12 Final line search alpha, max atom move = 1 8.55553e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79588 | 0.79588 | 0.79588 | 0.0 | 76.72 Neigh | 0.081184 | 0.081184 | 0.081184 | 0.0 | 7.83 Comm | 0.058629 | 0.058629 | 0.058629 | 0.0 | 5.65 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.04 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.12 Other | | 0.1001 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 320629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320629 -438.61999 -438.61999 -72.446334 400.87616 12.083001 -630.29817 -438.61999 0 320700 -438.62213 -438.62213 -67.926937 -13.903032 -34.2878 -155.58998 -438.62213 0 320800 -438.62219 -438.62219 -5.3923249 -4.2875267 -1.0212698 -10.868178 -438.62219 0 320900 -438.62219 -438.62219 -0.35464266 -0.4786798 -0.60768822 0.022440059 -438.62219 0 321000 -438.62219 -438.62219 -0.018163741 -0.020705266 -0.078455959 0.044670003 -438.62219 0 321100 -438.62219 -438.62219 -0.0088202053 -0.013322125 -0.00065372204 -0.012484768 -438.62219 0 321200 -438.62219 -438.62219 0.00014575882 -0.0007200621 2.7158548e-05 0.00113018 -438.62219 0 321300 -438.62219 -438.62219 0.00026885797 0.00041137441 -0.00054468452 0.00093988403 -438.62219 0 321400 -438.62219 -438.62219 6.0595326e-07 1.0424391e-07 7.3432819e-07 9.792877e-07 -438.62219 0 321500 -438.62219 -438.62219 -5.5511637e-08 -7.1683178e-08 -1.066458e-08 -8.4187155e-08 -438.62219 0 321552 -438.62219 -438.62219 3.9323641e-09 6.1455538e-09 3.4323869e-09 2.2191516e-09 -438.62219 0 Loop time of 0.511999 on 1 procs for 923 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 = -438.619992065 -438.622194927 -438.622194927 Force two-norm initial, final = 0.935743 9.39543e-12 Force max component initial, final = 0.77629 7.56517e-12 Final line search alpha, max atom move = 1 7.56517e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38389 | 0.38389 | 0.38389 | 0.0 | 74.98 Neigh | 0.032383 | 0.032383 | 0.032383 | 0.0 | 6.32 Comm | 0.024895 | 0.024895 | 0.024895 | 0.0 | 4.86 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.09 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.20 Other | | 0.06936 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 321552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321552 -438.7117 -438.7117 12.537409 591.3027 42.179496 -595.86997 -438.7117 0 321600 -438.71374 -438.71374 -91.443427 -111.63043 -136.97634 -25.723518 -438.71374 0 321700 -438.71386 -438.71386 -5.1794918 -11.721038 -1.9071111 -1.910326 -438.71386 0 321800 -438.71386 -438.71386 -0.064516599 -0.16537372 -0.077336256 0.049160176 -438.71386 0 321900 -438.71386 -438.71386 1.4723683 1.4092627 1.1849629 1.8228795 -438.71386 0 322000 -438.71386 -438.71386 0.0062074982 0.010315045 0.0032674291 0.0050400204 -438.71386 0 322100 -438.71386 -438.71386 0.00065498274 0.0010077583 0.00047080408 0.00048638582 -438.71386 0 322200 -438.71386 -438.71386 1.1612855e-05 1.5614953e-05 1.0747964e-05 8.4756485e-06 -438.71386 0 322300 -438.71386 -438.71386 -7.4228363e-08 -1.2327415e-06 1.5908427e-06 -5.8078626e-07 -438.71386 0 322400 -438.71386 -438.71386 -2.6786115e-08 -1.1608807e-07 8.388359e-08 -4.8153864e-08 -438.71386 0 322428 -438.71386 -438.71386 -2.7844956e-08 -7.4034878e-08 1.1582594e-08 -2.1082584e-08 -438.71386 0 Loop time of 0.561969 on 1 procs for 876 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 = -438.711695616 -438.713860439 -438.713860439 Force two-norm initial, final = 1.04706 9.59459e-11 Force max component initial, final = 0.733823 9.11173e-11 Final line search alpha, max atom move = 1 9.11173e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42829 | 0.42829 | 0.42829 | 0.0 | 76.21 Neigh | 0.036143 | 0.036143 | 0.036143 | 0.0 | 6.43 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 4.43 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.07 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.18 Other | | 0.07123 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 128 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 : 322428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322428 -438.81609 -438.81609 67.188934 727.67106 46.345261 -572.44952 -438.81609 0 322500 -438.81821 -438.81821 -123.70519 -119.20231 -163.30137 -88.611899 -438.81821 0 322600 -438.81829 -438.81829 3.425571 16.077809 8.1023663 -13.903462 -438.81829 0 322700 -438.81831 -438.81831 -2.4757952 -0.48747543 -1.8128964 -5.1270138 -438.81831 0 322800 -438.81831 -438.81831 -0.016047305 -0.012591252 -0.0136743 -0.021876363 -438.81831 0 322900 -438.81831 -438.81831 -0.013171406 -0.020925663 -0.017802978 -0.0007855759 -438.81831 0 323000 -438.81831 -438.81831 -0.0056997327 -0.0037653545 -0.0087151177 -0.0046187259 -438.81831 0 323096 -438.81831 -438.81831 -0.00012895452 -0.00074843428 0.00042486997 -6.3299255e-05 -438.81831 0 Loop time of 0.478069 on 1 procs for 668 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 = -438.816091723 -438.818306267 -438.818306267 Force two-norm initial, final = 1.15138 1.07014e-06 Force max component initial, final = 0.896106 9.20981e-07 Final line search alpha, max atom move = 1 9.20981e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31031 | 0.31031 | 0.31031 | 0.0 | 64.91 Neigh | 0.07785 | 0.07785 | 0.07785 | 0.0 | 16.28 Comm | 0.033378 | 0.033378 | 0.033378 | 0.0 | 6.98 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.05 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.14 Other | | 0.05563 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 323096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323096 -438.91928 -438.91928 41.887065 701.89743 8.6161726 -584.85241 -438.91928 0 323100 -438.91992 -438.91992 146.69034 81.494225 258.62603 99.950758 -438.91992 0 323200 -438.92165 -438.92165 -3.3747059 -2.1865031 0.37469764 -8.3123121 -438.92165 0 323300 -438.92168 -438.92168 -1.3875626 -5.189987 0.35366724 0.6736321 -438.92168 0 323400 -438.9217 -438.9217 0.042732762 0.27443377 -0.040276332 -0.10595915 -438.9217 0 323500 -438.9217 -438.9217 0.0017321357 0.0087918053 -0.0037367772 0.00014137904 -438.9217 0 323600 -438.9217 -438.9217 0.048664271 -0.043861653 0.19666093 -0.0068064626 -438.9217 0 323700 -438.9217 -438.9217 0.12683432 0.10334211 0.06826365 0.20889721 -438.9217 0 323800 -438.9217 -438.9217 0.018595516 -0.089787708 0.14700068 -0.0014264301 -438.9217 0 323900 -438.9217 -438.9217 1.1439521e-05 0.00026107699 -0.00013564325 -9.1115185e-05 -438.9217 0 324000 -438.9217 -438.9217 1.112509e-08 9.7277912e-09 -1.5385858e-07 1.7750605e-07 -438.9217 0 324100 -438.9217 -438.9217 -1.0825009e-09 -1.6460401e-09 -1.6585394e-09 5.7076697e-11 -438.9217 0 324171 -438.9217 -438.9217 3.2973636e-10 1.2011365e-10 -2.8427115e-10 1.1533666e-09 -438.9217 0 Loop time of 0.858024 on 1 procs for 1075 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.919277996 -438.921697802 -438.921697802 Force two-norm initial, final = 1.13598 1.74833e-12 Force max component initial, final = 0.864375 1.42115e-12 Final line search alpha, max atom move = 1 1.42115e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66611 | 0.66611 | 0.66611 | 0.0 | 77.63 Neigh | 0.039354 | 0.039354 | 0.039354 | 0.0 | 4.59 Comm | 0.037134 | 0.037134 | 0.037134 | 0.0 | 4.33 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.15 Other | | 0.1137 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 156 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 : 324171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324171 -439.00165 -439.00165 17.067931 596.87351 -1.5149359 -544.15478 -439.00165 0 324200 -439.00361 -439.00361 -135.8208 -12.142411 -284.22882 -111.09117 -439.00361 0 324300 -439.00384 -439.00384 7.0308469 0.76840305 20.903287 -0.57914955 -439.00384 0 324400 -439.00384 -439.00384 -3.4378589 -6.3417527 -1.659784 -2.3120401 -439.00384 0 324500 -439.00385 -439.00385 -3.1475316 -0.4492611 -4.9389154 -4.0544183 -439.00385 0 324600 -439.00385 -439.00385 0.65183771 1.0108156 0.29906858 0.64562897 -439.00385 0 324700 -439.00385 -439.00385 -0.0029801514 -0.004770607 -0.00081496544 -0.0033548817 -439.00385 0 324800 -439.00385 -439.00385 -0.0064844231 0.010126088 -0.0098752127 -0.019704144 -439.00385 0 324900 -439.00385 -439.00385 -0.004688743 -0.0018389781 -0.0065956421 -0.0056316088 -439.00385 0 325000 -439.00385 -439.00385 -3.8292748e-08 4.3856901e-08 1.3288709e-07 -2.9162224e-07 -439.00385 0 325034 -439.00385 -439.00385 5.8860764e-07 3.6766055e-07 4.9811686e-07 9.0004552e-07 -439.00385 0 Loop time of 0.431304 on 1 procs for 863 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 = -439.001651845 -439.003845822 -439.003845822 Force two-norm initial, final = 1.00552 1.34979e-09 Force max component initial, final = 0.735049 1.10897e-09 Final line search alpha, max atom move = 1 1.10897e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32652 | 0.32652 | 0.32652 | 0.0 | 75.71 Neigh | 0.03013 | 0.03013 | 0.03013 | 0.0 | 6.99 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 4.51 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.08 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.19 Other | | 0.05408 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 325034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325034 -439.0596 -439.0596 -82.485737 223.72513 63.016834 -534.19918 -439.0596 0 325100 -439.06181 -439.06181 -3.1491974 -2.5803511 -2.3725044 -4.4947368 -439.06181 0 325200 -439.0619 -439.0619 -2.1995222 -4.4681884 1.4493047 -3.5796829 -439.0619 0 325300 -439.0619 -439.0619 -0.20125492 0.82001011 -2.049731 0.62595617 -439.0619 0 325400 -439.0619 -439.0619 -0.063961852 -0.076469464 -0.072814088 -0.042602004 -439.0619 0 325500 -439.0619 -439.0619 -0.01281356 -0.02074287 -0.01130222 -0.0063955907 -439.0619 0 325600 -439.0619 -439.0619 -0.0016437035 -0.00099797748 -0.002488256 -0.0014448769 -439.0619 0 325700 -439.0619 -439.0619 -0.0022686595 -0.0018350318 -0.0019481237 -0.0030228232 -439.0619 0 325800 -439.0619 -439.0619 -0.00025152469 -0.00029303832 -0.0002257902 -0.00023574555 -439.0619 0 325900 -439.0619 -439.0619 6.6295525e-09 4.4331557e-09 -2.0233819e-09 1.7478884e-08 -439.0619 0 325938 -439.0619 -439.0619 -9.7195723e-10 2.6817051e-09 -1.9669455e-09 -3.6306312e-09 -439.0619 0 Loop time of 0.452033 on 1 procs for 904 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 = -439.059604082 -439.061899566 -439.061899566 Force two-norm initial, final = 0.732732 7.76018e-12 Force max component initial, final = 0.657867 4.47265e-12 Final line search alpha, max atom move = 1 4.47265e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34795 | 0.34795 | 0.34795 | 0.0 | 76.98 Neigh | 0.028686 | 0.028686 | 0.028686 | 0.0 | 6.35 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 4.16 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.07 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.20 Other | | 0.0554 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 132 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 : 325938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325938 -439.10909 -439.10909 -333.514 -489.53427 148.69511 -659.70284 -439.10909 0 326000 -439.11311 -439.11311 -99.93144 -75.739831 -130.2034 -93.85109 -439.11311 0 326100 -439.11326 -439.11326 0.92193414 0.39186887 0.28787934 2.0860542 -439.11326 0 326200 -439.11327 -439.11327 0.91687729 -1.8018793 3.3344363 1.2180749 -439.11327 0 326300 -439.11327 -439.11327 -0.10670568 -0.19814281 0.57089484 -0.69286907 -439.11327 0 326400 -439.11327 -439.11327 0.059322061 0.097690244 0.19083965 -0.11056371 -439.11327 0 326500 -439.11327 -439.11327 0.0027511018 -0.011838049 0.0017790208 0.018312334 -439.11327 0 326600 -439.11327 -439.11327 0.0012849863 0.0074932111 -0.00094102509 -0.0026972272 -439.11327 0 326700 -439.11327 -439.11327 0.00011634975 0.00011596185 0.00011274312 0.0001203443 -439.11327 0 326764 -439.11327 -439.11327 1.8849364e-07 2.2146104e-07 1.5930283e-07 1.8471704e-07 -439.11327 0 Loop time of 0.482359 on 1 procs for 826 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.109091445 -439.113270711 -439.113270711 Force two-norm initial, final = 1.04761 6.98365e-10 Force max component initial, final = 0.812349 2.72728e-10 Final line search alpha, max atom move = 1 2.72728e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37438 | 0.37438 | 0.37438 | 0.0 | 77.61 Neigh | 0.030732 | 0.030732 | 0.030732 | 0.0 | 6.37 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 3.57 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.07 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.16 Other | | 0.05891 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 326764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326764 -439.15974 -439.15974 -520.29227 -1049.1586 221.31397 -733.03223 -439.15974 0 326800 -439.1649 -439.1649 -13.811426 -38.842307 7.2750683 -9.8670389 -439.1649 0 326900 -439.16527 -439.16527 1.8741909 0.99183159 5.868753 -1.2380119 -439.16527 0 327000 -439.16528 -439.16528 -0.022419538 -0.044086502 -0.31131836 0.28814625 -439.16528 0 327100 -439.16528 -439.16528 -0.35087736 0.28543973 -0.58323109 -0.75484072 -439.16528 0 327200 -439.16528 -439.16528 -0.1260784 -0.13832862 -0.082747122 -0.15715947 -439.16528 0 327300 -439.16528 -439.16528 -0.090363463 -0.086992436 -0.066557893 -0.11754006 -439.16528 0 327400 -439.16528 -439.16528 -0.056885993 -0.10673878 -0.0418458 -0.022073398 -439.16528 0 327500 -439.16528 -439.16528 0.029087038 0.077233975 0.092211133 -0.082183994 -439.16528 0 327600 -439.16528 -439.16528 0.014383858 -0.011406889 -0.023597991 0.078156453 -439.16528 0 327700 -439.16528 -439.16528 0.0064710295 0.017740327 -0.0036308954 0.0053036568 -439.16528 0 327800 -439.16528 -439.16528 0.010139314 0.0040537034 0.021650922 0.0047133178 -439.16528 0 327831 -439.16528 -439.16528 -0.0015350227 -0.001636718 -0.0016063526 -0.0013619976 -439.16528 0 Loop time of 0.778013 on 1 procs for 1067 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.159741089 -439.16527621 -439.16527621 Force two-norm initial, final = 1.6153 5.01091e-06 Force max component initial, final = 1.29157 2.01588e-06 Final line search alpha, max atom move = 1 2.01588e-06 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54761 | 0.54761 | 0.54761 | 0.0 | 70.39 Neigh | 0.044016 | 0.044016 | 0.044016 | 0.0 | 5.66 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 3.28 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.06 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.14 Other | | 0.1593 | | | 20.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 327831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327831 -439.19999 -439.19999 -365.02474 -1009.8125 343.25465 -428.51639 -439.19999 0 327900 -439.20303 -439.20303 -0.98203107 -0.47724991 -0.59702802 -1.8718153 -439.20303 0 328000 -439.20307 -439.20307 -4.5186261 -7.514436 2.2314674 -8.2729096 -439.20307 0 328100 -439.20308 -439.20308 -0.34077124 -0.16880519 0.7322517 -1.5857602 -439.20308 0 328200 -439.20309 -439.20309 0.04847771 0.26800293 0.033474145 -0.15604394 -439.20309 0 328300 -439.20309 -439.20309 -0.0067198949 -0.0026717816 -0.0078211132 -0.0096667899 -439.20309 0 328400 -439.20309 -439.20309 -1.2826203e-05 7.6382356e-05 -0.00024258558 0.00012772461 -439.20309 0 328489 -439.20309 -439.20309 -4.2676273e-05 -5.9775452e-05 -3.0831037e-05 -3.7422331e-05 -439.20309 0 Loop time of 0.524144 on 1 procs for 658 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 = -439.199992074 -439.20308602 -439.20308602 Force two-norm initial, final = 1.42361 9.49031e-08 Force max component initial, final = 1.24268 7.36134e-08 Final line search alpha, max atom move = 1 7.36134e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31063 | 0.31063 | 0.31063 | 0.0 | 59.26 Neigh | 0.10736 | 0.10736 | 0.10736 | 0.0 | 20.48 Comm | 0.039008 | 0.039008 | 0.039008 | 0.0 | 7.44 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.04 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.14 Other | | 0.06619 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 328489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328489 -439.21379 -439.21379 -40.614082 -661.14541 482.91363 56.389537 -439.21379 0 328500 -439.2149 -439.2149 7.1824226 22.01551 -3.8422846 3.3740423 -439.2149 0 328600 -439.21502 -439.21502 3.2630436 4.378554 2.3525927 3.0579842 -439.21502 0 328700 -439.21502 -439.21502 0.20962434 -0.042299801 -0.51945495 1.1906278 -439.21502 0 328800 -439.21503 -439.21503 -0.42033989 -0.331712 -0.85527947 -0.074028207 -439.21503 0 328900 -439.21503 -439.21503 -0.0056747115 -0.005587843 -0.0061310952 -0.0053051961 -439.21503 0 328921 -439.21503 -439.21503 -0.00027341269 0.0022534679 -0.0034311596 0.00035745365 -439.21503 0 Loop time of 0.432749 on 1 procs for 432 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.213788723 -439.215027111 -439.215027111 Force two-norm initial, final = 1.01479 6.15838e-06 Force max component initial, final = 0.813428 4.21832e-06 Final line search alpha, max atom move = 1 4.21832e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32693 | 0.32693 | 0.32693 | 0.0 | 75.55 Neigh | 0.021729 | 0.021729 | 0.021729 | 0.0 | 5.02 Comm | 0.026773 | 0.026773 | 0.026773 | 0.0 | 6.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.04 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.12 Other | | 0.05665 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 328921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328921 -439.19902 -439.19902 278.11325 -237.28782 600.82835 470.79922 -439.19902 0 329000 -439.20135 -439.20135 21.042479 27.544615 -0.66769158 36.250513 -439.20135 0 329100 -439.20138 -439.20138 0.17112582 0.88650665 -0.070777845 -0.30235134 -439.20138 0 329200 -439.20138 -439.20138 2.9135967 2.76029 1.4659674 4.5145326 -439.20138 0 329300 -439.20138 -439.20138 -0.01144841 -0.0040232347 0.0032447793 -0.033566773 -439.20138 0 329400 -439.20138 -439.20138 0.0068522691 0.0095220388 0.0051663091 0.0058684593 -439.20138 0 329500 -439.20138 -439.20138 0.00017993145 0.00023951522 0.00023056418 6.9714942e-05 -439.20138 0 329600 -439.20138 -439.20138 2.3637112e-05 5.0954974e-05 -5.3650184e-05 7.3606547e-05 -439.20138 0 329700 -439.20138 -439.20138 -8.1835369e-09 -2.3715775e-08 -2.2179289e-08 2.1344453e-08 -439.20138 0 329800 -439.20138 -439.20138 7.8198166e-10 4.230321e-09 -2.5528973e-09 6.6852119e-10 -439.20138 0 329900 -439.20138 -439.20138 3.4122449e-09 4.8418002e-09 5.1170754e-09 2.7785922e-10 -439.20138 0 329913 -439.20138 -439.20138 7.5878266e-10 -8.4733371e-10 -1.5190169e-09 4.6426986e-09 -439.20138 0 Loop time of 0.910826 on 1 procs for 992 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 = -439.199015649 -439.201382557 -439.201382557 Force two-norm initial, final = 0.999961 6.59073e-12 Force max component initial, final = 0.739206 5.71186e-12 Final line search alpha, max atom move = 1 5.71186e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69676 | 0.69676 | 0.69676 | 0.0 | 76.50 Neigh | 0.074487 | 0.074487 | 0.074487 | 0.0 | 8.18 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 2.39 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.1164 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 137 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 : 329913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329913 -439.14622 -439.14622 480.85555 296.9505 460.24981 685.36634 -439.14622 0 330000 -439.14953 -439.14953 15.254764 14.115629 22.281608 9.3670539 -439.14953 0 330100 -439.14959 -439.14959 -13.264539 3.1622831 -22.287452 -20.668448 -439.14959 0 330200 -439.14959 -439.14959 0.82624277 0.13730188 0.27990386 2.0615226 -439.14959 0 330300 -439.14959 -439.14959 -1.5521003 -0.65861048 -1.6543144 -2.3433761 -439.14959 0 330400 -439.14959 -439.14959 -0.0085071693 -0.019909438 -0.0082530312 0.0026409617 -439.14959 0 330500 -439.14959 -439.14959 -0.00037859671 -0.0016219717 -0.00032990435 0.00081608591 -439.14959 0 330600 -439.14959 -439.14959 0.00025648817 0.00033170025 0.00020034975 0.0002374145 -439.14959 0 330700 -439.14959 -439.14959 -3.2232211e-08 -3.0210504e-08 -2.7316042e-08 -3.9170088e-08 -439.14959 0 330800 -439.14959 -439.14959 1.8792901e-09 2.9219228e-09 1.2329115e-10 2.5926564e-09 -439.14959 0 330868 -439.14959 -439.14959 -1.4030585e-10 2.5170382e-09 -3.8477549e-09 9.0979922e-10 -439.14959 0 Loop time of 0.679307 on 1 procs for 955 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.146217978 -439.149594545 -439.149594545 Force two-norm initial, final = 1.10168 5.86465e-12 Force max component initial, final = 0.843359 4.73517e-12 Final line search alpha, max atom move = 1 4.73517e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52625 | 0.52625 | 0.52625 | 0.0 | 77.47 Neigh | 0.035859 | 0.035859 | 0.035859 | 0.0 | 5.28 Comm | 0.057673 | 0.057673 | 0.057673 | 0.0 | 8.49 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.04 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.14 Other | | 0.05827 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 330868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330868 -439.11109 -439.11109 505.76491 122.98757 637.64562 756.66153 -439.11109 0 330900 -439.11541 -439.11541 -101.9589 -88.089186 -64.840471 -152.94704 -439.11541 0 331000 -439.11567 -439.11567 -1.3465545 -25.337533 -10.447385 31.745254 -439.11567 0 331100 -439.11573 -439.11573 2.9787133 4.980214 3.1317456 0.82418028 -439.11573 0 331200 -439.11574 -439.11574 -0.22954673 0.47111614 -0.34001046 -0.81974586 -439.11574 0 331300 -439.11574 -439.11574 0.0048612772 0.028182269 0.022478317 -0.036076754 -439.11574 0 331400 -439.11574 -439.11574 0.080009834 0.095517274 0.071681578 0.072830649 -439.11574 0 331500 -439.11574 -439.11574 1.7781775e-05 -0.00011453322 -1.8776553e-05 0.0001866551 -439.11574 0 331577 -439.11574 -439.11574 6.0411714e-05 4.6395358e-05 7.5444982e-05 5.9394802e-05 -439.11574 0 Loop time of 0.706839 on 1 procs for 709 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.11109413 -439.115737384 -439.115737384 Force two-norm initial, final = 1.25399 1.31445e-07 Force max component initial, final = 0.931367 9.28544e-08 Final line search alpha, max atom move = 1 9.28544e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49548 | 0.49548 | 0.49548 | 0.0 | 70.10 Neigh | 0.096197 | 0.096197 | 0.096197 | 0.0 | 13.61 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 2.40 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.09726 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 170 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 : 331577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331577 -439.06658 -439.06658 532.06771 207.68607 588.84046 799.67658 -439.06658 0 331600 -439.07073 -439.07073 -439.30461 -424.55478 -435.77262 -457.58645 -439.07073 0 331700 -439.07134 -439.07134 -10.402496 -5.855322 -15.434049 -9.9181165 -439.07134 0 331800 -439.07139 -439.07139 -0.28208114 -0.63068396 -0.7882913 0.57273182 -439.07139 0 331900 -439.07139 -439.07139 0.088282259 0.038387436 0.12379597 0.10266337 -439.07139 0 332000 -439.07139 -439.07139 0.057666465 0.088251986 0.1603901 -0.075642693 -439.07139 0 332100 -439.07139 -439.07139 0.061095643 0.036896704 -0.065337227 0.21172745 -439.07139 0 332200 -439.07139 -439.07139 0.069148197 0.17453006 0.099772698 -0.066858166 -439.07139 0 332300 -439.07139 -439.07139 -0.0078102886 -0.0075549875 -0.015907213 3.1334467e-05 -439.07139 0 332400 -439.07139 -439.07139 0.00054467417 0.00035736758 0.00072357245 0.00055308249 -439.07139 0 332500 -439.07139 -439.07139 1.2407162e-08 -9.6150062e-09 -2.5834906e-07 3.0518555e-07 -439.07139 0 332600 -439.07139 -439.07139 5.6746423e-08 8.3436709e-08 5.078674e-08 3.601582e-08 -439.07139 0 332655 -439.07139 -439.07139 2.4652402e-09 8.4352212e-10 3.1223294e-09 3.4298691e-09 -439.07139 0 Loop time of 0.961502 on 1 procs for 1078 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 = -439.066581666 -439.071387937 -439.071387937 Force two-norm initial, final = 1.276 6.41438e-12 Force max component initial, final = 0.984648 4.22362e-12 Final line search alpha, max atom move = 1 4.22362e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63352 | 0.63352 | 0.63352 | 0.0 | 65.89 Neigh | 0.084806 | 0.084806 | 0.084806 | 0.0 | 8.82 Comm | 0.045555 | 0.045555 | 0.045555 | 0.0 | 4.74 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.05 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.12 Other | | 0.196 | | | 20.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 135 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 : 332655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332655 -439.01789 -439.01789 297.43738 -8.7021863 324.5731 576.44121 -439.01789 0 332700 -439.02032 -439.02032 3.454379 -0.41647321 15.232307 -4.4526968 -439.02032 0 332800 -439.02048 -439.02048 -1.9699953 1.9345436 -0.0076929073 -7.8368365 -439.02048 0 332900 -439.0205 -439.0205 -2.1053281 -4.1563191 -1.0387642 -1.120901 -439.0205 0 333000 -439.0205 -439.0205 1.03828 1.1823992 0.98042436 0.95201653 -439.0205 0 333100 -439.02051 -439.02051 0.053735778 0.3138568 -0.25566655 0.10301708 -439.02051 0 333200 -439.02051 -439.02051 0.20338283 0.16724981 0.10596824 0.33693044 -439.02051 0 333300 -439.02051 -439.02051 0.029414878 0.021887383 0.090216737 -0.023859487 -439.02051 0 333400 -439.02051 -439.02051 -0.00027930796 -0.0059081523 0.0065903673 -0.0015201389 -439.02051 0 333500 -439.02051 -439.02051 -9.138319e-05 0.00039782597 -0.00060567154 -6.6304003e-05 -439.02051 0 333600 -439.02051 -439.02051 -5.1641601e-06 -1.1884452e-05 1.3761048e-05 -1.7369076e-05 -439.02051 0 333700 -439.02051 -439.02051 -2.7726261e-08 2.7941139e-07 -3.1979336e-07 -4.279681e-08 -439.02051 0 333800 -439.02051 -439.02051 -1.0506303e-09 -2.8235364e-09 -2.7400879e-09 2.4117333e-09 -439.02051 0 333876 -439.02051 -439.02051 -9.6924418e-10 -8.3057802e-10 -1.7727383e-09 -3.0441625e-10 -439.02051 0 Loop time of 1.06181 on 1 procs for 1221 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.017891264 -439.020507343 -439.020507343 Force two-norm initial, final = 0.836312 3.95478e-12 Force max component initial, final = 0.710032 2.18368e-12 Final line search alpha, max atom move = 1 2.18368e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78521 | 0.78521 | 0.78521 | 0.0 | 73.95 Neigh | 0.082059 | 0.082059 | 0.082059 | 0.0 | 7.73 Comm | 0.035468 | 0.035468 | 0.035468 | 0.0 | 3.34 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.04 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.12 Other | | 0.1574 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 180 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 : 333876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333876 -438.96767 -438.96767 -34.302166 -308.31287 -45.09164 250.49801 -438.96767 0 333900 -438.96824 -438.96824 37.206726 -15.584427 53.356076 73.848527 -438.96824 0 334000 -438.96832 -438.96832 -5.7307279 -9.4918808 -2.1507877 -5.5495152 -438.96832 0 334100 -438.96833 -438.96833 -1.1634501 -1.5387635 -2.9700471 1.0184604 -438.96833 0 334200 -438.96833 -438.96833 2.2962177 2.5551956 1.2961163 3.0373411 -438.96833 0 334300 -438.96833 -438.96833 -0.13889838 -0.067947935 -0.22118879 -0.12755842 -438.96833 0 334400 -438.96833 -438.96833 -0.13211553 -0.19526822 -0.038047081 -0.16303129 -438.96833 0 334500 -438.96833 -438.96833 -0.035884626 -0.026156147 -0.047254265 -0.034243467 -438.96833 0 334600 -438.96833 -438.96833 -0.0019028271 -0.0023704938 -0.0067485503 0.0034105626 -438.96833 0 334700 -438.96833 -438.96833 -0.0020757239 -0.0031408539 -0.001755711 -0.0013306069 -438.96833 0 334800 -438.96833 -438.96833 -1.6564043e-05 -9.2749154e-05 0.00061416473 -0.00057110771 -438.96833 0 334900 -438.96833 -438.96833 3.5992639e-05 -0.00018681763 0.00033812073 -4.3325188e-05 -438.96833 0 334983 -438.96833 -438.96833 4.331178e-06 1.4663678e-05 -7.0964103e-06 5.426266e-06 -438.96833 0 Loop time of 0.816149 on 1 procs for 1107 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 = -438.967671457 -438.96832976 -438.96832976 Force two-norm initial, final = 0.50024 2.12717e-08 Force max component initial, final = 0.379845 1.80705e-08 Final line search alpha, max atom move = 1 1.80705e-08 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62923 | 0.62923 | 0.62923 | 0.0 | 77.10 Neigh | 0.032026 | 0.032026 | 0.032026 | 0.0 | 3.92 Comm | 0.036931 | 0.036931 | 0.036931 | 0.0 | 4.53 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.16 Other | | 0.1162 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 334983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334983 -438.92114 -438.92114 -205.64504 -433.62581 -246.50463 63.195333 -438.92114 0 335000 -438.92124 -438.92124 -14.538705 -2.8986848 -34.775422 -5.942007 -438.92124 0 335100 -438.92125 -438.92125 1.3165169 1.7163732 1.2678318 0.96534581 -438.92125 0 335200 -438.92125 -438.92125 -1.0156042 -0.22737855 -1.2488389 -1.5705951 -438.92125 0 335300 -438.92125 -438.92125 0.0034804552 0.012245478 -0.013591934 0.011787822 -438.92125 0 335400 -438.92125 -438.92125 -0.0052714396 0.0018810755 -0.01211388 -0.0055815142 -438.92125 0 335500 -438.92125 -438.92125 -1.2796302e-05 -6.2901342e-05 -3.6869042e-05 6.1381478e-05 -438.92125 0 335600 -438.92125 -438.92125 -3.0034662e-05 -3.6362273e-05 -1.979847e-05 -3.3943241e-05 -438.92125 0 335700 -438.92125 -438.92125 2.6085665e-07 3.6110822e-07 1.1377779e-07 3.0768396e-07 -438.92125 0 335735 -438.92125 -438.92125 -1.9687607e-08 1.1648174e-07 -2.0324018e-07 2.7695615e-08 -438.92125 0 Loop time of 0.779267 on 1 procs for 752 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.92114215 -438.92124957 -438.92124957 Force two-norm initial, final = 0.61956 2.91965e-10 Force max component initial, final = 0.534228 2.50377e-10 Final line search alpha, max atom move = 1 2.50377e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53354 | 0.53354 | 0.53354 | 0.0 | 68.47 Neigh | 0.023146 | 0.023146 | 0.023146 | 0.0 | 2.97 Comm | 0.016378 | 0.016378 | 0.016378 | 0.0 | 2.10 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.04 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.11 Other | | 0.205 | | | 26.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 335735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335735 -438.88374 -438.88374 -194.1497 -366.54081 -247.63063 31.72235 -438.88374 0 335800 -438.88381 -438.88381 0.11446418 0.28750296 -0.035386015 0.091275588 -438.88381 0 335900 -438.88381 -438.88381 -0.00085759779 -0.015175489 -0.0037574979 0.016360194 -438.88381 0 336000 -438.88381 -438.88381 0.10825904 0.096870781 0.15118239 0.076723944 -438.88381 0 336100 -438.88381 -438.88381 -0.00877547 -0.0085704122 -0.0087930706 -0.0089629274 -438.88381 0 336200 -438.88381 -438.88381 -7.1338027e-05 -0.00017873845 -0.00043088732 0.00039561168 -438.88381 0 336262 -438.88381 -438.88381 2.4477764e-06 5.2184824e-06 7.1621747e-06 -5.0373278e-06 -438.88381 0 Loop time of 0.454551 on 1 procs for 527 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.883738401 -438.88381087 -438.88381087 Force two-norm initial, final = 0.546426 1.25857e-08 Force max component initial, final = 0.451524 8.82245e-09 Final line search alpha, max atom move = 1 8.82245e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38752 | 0.38752 | 0.38752 | 0.0 | 85.25 Neigh | 0.0048218 | 0.0048218 | 0.0048218 | 0.0 | 1.06 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 5.57 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.11 Other | | 0.03625 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 336262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336262 -438.85886 -438.85886 -119.52034 -229.83908 -170.19133 41.469397 -438.85886 0 336300 -438.8589 -438.8589 -1.2104999 -3.0607825 -0.52035384 -0.050363182 -438.8589 0 336400 -438.8589 -438.8589 0.3868088 0.56717974 0.28690141 0.30634527 -438.8589 0 336500 -438.8589 -438.8589 5.9991132e-06 4.0731725e-05 -0.00017001955 0.00014728516 -438.8589 0 336578 -438.8589 -438.8589 1.0666781e-06 1.2045629e-06 1.098543e-06 8.9692829e-07 -438.8589 0 Loop time of 0.175287 on 1 procs for 316 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 = -438.85886444 -438.858898042 -438.858898042 Force two-norm initial, final = 0.356013 6.18267e-09 Force max component initial, final = 0.283095 1.57912e-09 Final line search alpha, max atom move = 1 1.57912e-09 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14099 | 0.14099 | 0.14099 | 0.0 | 80.43 Neigh | 0.0069351 | 0.0069351 | 0.0069351 | 0.0 | 3.96 Comm | 0.0063486 | 0.0063486 | 0.0063486 | 0.0 | 3.62 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.08 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.17 Other | | 0.02058 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 336578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336578 -438.84863 -438.84863 -40.937152 -87.720022 -70.960542 35.86911 -438.84863 0 336600 -438.84864 -438.84864 -0.9781633 -3.7892924 1.2842716 -0.42946908 -438.84864 0 336700 -438.84864 -438.84864 0.0080626408 -0.055243875 0.088969148 -0.0095373502 -438.84864 0 336800 -438.84864 -438.84864 -0.0010369158 -0.0016281164 -0.0010610013 -0.0004216297 -438.84864 0 336900 -438.84864 -438.84864 -6.6538984e-05 -7.8570612e-05 -5.745457e-05 -6.359177e-05 -438.84864 0 336906 -438.84864 -438.84864 -2.4959805e-05 -0.00011317868 -7.8372993e-05 0.00011667226 -438.84864 0 Loop time of 0.158208 on 1 procs for 328 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 = -438.848630177 -438.848638679 -438.848638679 Force two-norm initial, final = 0.145889 2.39867e-07 Force max component initial, final = 0.108038 1.43683e-07 Final line search alpha, max atom move = 1 1.43683e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12499 | 0.12499 | 0.12499 | 0.0 | 79.01 Neigh | 0.0038571 | 0.0038571 | 0.0038571 | 0.0 | 2.44 Comm | 0.0067642 | 0.0067642 | 0.0067642 | 0.0 | 4.28 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.06 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.20 Other | | 0.02218 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 336906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336906 -438.85384 -438.85384 29.380804 44.420757 36.499294 7.2223622 -438.85384 0 337000 -438.85384 -438.85384 0.16897432 0.20048329 0.098114087 0.20832559 -438.85384 0 337100 -438.85384 -438.85384 0.042316115 -0.041788117 0.098140794 0.070595668 -438.85384 0 337200 -438.85384 -438.85384 0.038524539 0.01939001 0.088998217 0.0071853905 -438.85384 0 337300 -438.85384 -438.85384 -0.010402543 -0.016536613 0.00075306599 -0.015424082 -438.85384 0 337400 -438.85384 -438.85384 -0.010038769 -0.0086268437 -0.014801391 -0.0066880736 -438.85384 0 337500 -438.85384 -438.85384 -0.0021112576 -0.0085327031 -0.0019030451 0.0041019754 -438.85384 0 337600 -438.85384 -438.85384 -0.01094718 -0.010536243 -0.013636321 -0.0086689761 -438.85384 0 337700 -438.85384 -438.85384 5.0048041e-07 1.0927633e-06 8.6102189e-07 -4.5234394e-07 -438.85384 0 337800 -438.85384 -438.85384 -4.9872208e-08 -1.2056609e-07 -1.2331491e-08 -1.671904e-08 -438.85384 0 337884 -438.85384 -438.85384 -5.096091e-09 -1.2197612e-08 -3.2784328e-09 1.8777173e-10 -438.85384 0 Loop time of 0.632093 on 1 procs for 978 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 = -438.853836181 -438.853837297 -438.853837297 Force two-norm initial, final = 0.0713901 1.788e-11 Force max component initial, final = 0.0547081 1.50224e-11 Final line search alpha, max atom move = 1 1.50224e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48159 | 0.48159 | 0.48159 | 0.0 | 76.19 Neigh | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 0.29 Comm | 0.068172 | 0.068172 | 0.068172 | 0.0 | 10.79 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.04 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.16 Other | | 0.07923 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 337884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337884 -438.87402 -438.87402 107.93405 184.46409 141.08136 -1.7432982 -438.87402 0 337900 -438.87404 -438.87404 -1.2430388 0.50343065 -2.1869976 -2.0455495 -438.87404 0 338000 -438.87404 -438.87404 0.048323902 0.054356242 0.022456129 0.068159336 -438.87404 0 338100 -438.87404 -438.87404 -0.046526396 0.00033103744 -0.055292066 -0.084618161 -438.87404 0 338200 -438.87404 -438.87404 -0.0098956132 -0.0069281069 -0.011446436 -0.011312297 -438.87404 0 338300 -438.87404 -438.87404 -2.9944472e-06 -5.7351167e-05 -5.9563284e-05 0.00010793111 -438.87404 0 338400 -438.87404 -438.87404 -1.5356073e-08 -1.2893658e-08 -1.3144405e-08 -2.0030157e-08 -438.87404 0 338500 -438.87404 -438.87404 2.0962946e-09 6.1912579e-09 2.7562442e-09 -2.6586182e-09 -438.87404 0 338556 -438.87404 -438.87404 9.5315624e-10 1.0847241e-09 4.9217479e-10 1.2825698e-09 -438.87404 0 Loop time of 0.629099 on 1 procs for 672 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.874024203 -438.874041707 -438.874041707 Force two-norm initial, final = 0.286082 2.52414e-12 Force max component initial, final = 0.227188 1.57986e-12 Final line search alpha, max atom move = 1 1.57986e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47548 | 0.47548 | 0.47548 | 0.0 | 75.58 Neigh | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.24 Comm | 0.036478 | 0.036478 | 0.036478 | 0.0 | 5.80 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.04 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.11 Other | | 0.1147 | | | 18.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 338556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338556 -438.90745 -438.90745 186.20281 324.78149 225.53648 8.2904728 -438.90745 0 338600 -438.90751 -438.90751 -3.3838344 -2.1936134 -1.6930599 -6.2648301 -438.90751 0 338700 -438.90751 -438.90751 -0.36147983 0.065883927 -0.36502113 -0.78530228 -438.90751 0 338800 -438.90751 -438.90751 -0.21836449 -0.41575712 -0.32509026 0.085753927 -438.90751 0 338900 -438.90751 -438.90751 -0.21234863 -0.033193832 -0.42725746 -0.17659461 -438.90751 0 338978 -438.90751 -438.90751 0.062790695 0.043422037 0.089133444 0.055816605 -438.90751 0 Loop time of 0.380163 on 1 procs for 422 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.907453684 -438.907505816 -438.907505816 Force two-norm initial, final = 0.487252 0.000181951 Force max component initial, final = 0.40003 0.000109789 Final line search alpha, max atom move = 1 0.000109789 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30326 | 0.30326 | 0.30326 | 0.0 | 79.77 Neigh | 0.0073798 | 0.0073798 | 0.0073798 | 0.0 | 1.94 Comm | 0.026478 | 0.026478 | 0.026478 | 0.0 | 6.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.10 Other | | 0.04255 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 338978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338978 -438.95144 -438.95144 237.12769 431.16781 269.73171 10.483549 -438.95144 0 339000 -438.95153 -438.95153 1.0729322 1.3081695 -0.54301827 2.4536453 -438.95153 0 339100 -438.95153 -438.95153 0.3658178 0.10790719 0.29129262 0.6982536 -438.95153 0 339200 -438.95153 -438.95153 0.54802977 0.9939386 0.57988021 0.070270524 -438.95153 0 339300 -438.95153 -438.95153 0.2726579 0.47455899 0.32329929 0.020115414 -438.95153 0 339400 -438.95153 -438.95153 0.027400932 0.028727132 0.029610816 0.023864848 -438.95153 0 339500 -438.95153 -438.95153 -6.175134e-06 5.5711803e-05 -0.00016590485 9.1667641e-05 -438.95153 0 339600 -438.95153 -438.95153 -1.0486666e-05 -1.0337148e-05 -8.4845125e-06 -1.2638338e-05 -438.95153 0 339700 -438.95153 -438.95153 1.9801905e-09 5.428753e-09 9.6859261e-09 -9.1741075e-09 -438.95153 0 339800 -438.95153 -438.95153 -7.3415694e-09 1.4582331e-10 1.925876e-09 -2.4096408e-08 -438.95153 0 339813 -438.95153 -438.95153 5.0345897e-09 2.0180005e-08 -3.8756747e-09 -1.200561e-09 -438.95153 0 Loop time of 0.3966 on 1 procs for 835 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 = -438.951442549 -438.951532553 -438.951532553 Force two-norm initial, final = 0.626794 2.88408e-11 Force max component initial, final = 0.531124 2.48554e-11 Final line search alpha, max atom move = 1 2.48554e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31636 | 0.31636 | 0.31636 | 0.0 | 79.77 Neigh | 0.0060449 | 0.0060449 | 0.0060449 | 0.0 | 1.52 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 4.29 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.09 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.21 Other | | 0.05601 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 339813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339813 -439.00179 -439.00179 122.84861 355.38163 134.12206 -120.95786 -439.00179 0 339900 -439.00207 -439.00207 1.6821684 2.5269249 1.0985828 1.4209974 -439.00207 0 340000 -439.00207 -439.00207 0.45961447 -0.34870932 1.8679902 -0.14043747 -439.00207 0 340100 -439.00207 -439.00207 0.03296287 0.21659156 -0.90010242 0.78239948 -439.00207 0 340200 -439.00207 -439.00207 0.028258682 -0.00063280388 0.059536481 0.025872368 -439.00207 0 340276 -439.00207 -439.00207 -2.2427644e-06 -7.1007004e-06 3.2866903e-06 -2.9142829e-06 -439.00207 0 Loop time of 0.256045 on 1 procs for 463 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 = -439.001785098 -439.002072876 -439.002072876 Force two-norm initial, final = 0.494133 6.0583e-08 Force max component initial, final = 0.437831 1.81949e-08 Final line search alpha, max atom move = 1 1.81949e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19274 | 0.19274 | 0.19274 | 0.0 | 75.28 Neigh | 0.019826 | 0.019826 | 0.019826 | 0.0 | 7.74 Comm | 0.011092 | 0.011092 | 0.011092 | 0.0 | 4.33 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.05 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.20 Other | | 0.03174 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 340276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340276 -439.05128 -439.05128 -177.14258 66.912968 -194.79618 -403.54451 -439.05128 0 340300 -439.0525 -439.0525 -11.537205 -51.244169 -38.608471 55.241024 -439.0525 0 340400 -439.05268 -439.05268 -15.636283 -31.586301 -21.82184 6.4992919 -439.05268 0 340500 -439.0527 -439.0527 0.49541616 -4.5569471 1.6933391 4.3498565 -439.0527 0 340600 -439.0527 -439.0527 -0.36317703 -0.40315816 -0.33647519 -0.34989773 -439.0527 0 340700 -439.0527 -439.0527 0.051892937 0.052185467 0.17607302 -0.072579676 -439.0527 0 340755 -439.0527 -439.0527 -0.023479017 -0.07775292 -0.027499381 0.034815248 -439.0527 0 Loop time of 0.535342 on 1 procs for 479 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.051275266 -439.052700684 -439.052700684 Force two-norm initial, final = 0.57496 0.000129389 Force max component initial, final = 0.497201 9.57677e-05 Final line search alpha, max atom move = 1 9.57677e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3686 | 0.3686 | 0.3686 | 0.0 | 68.85 Neigh | 0.070545 | 0.070545 | 0.070545 | 0.0 | 13.18 Comm | 0.024075 | 0.024075 | 0.024075 | 0.0 | 4.50 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.04 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.07135 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 162 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 : 340755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340755 -439.09342 -439.09342 -450.58107 -192.20087 -512.31998 -647.22237 -439.09342 0 340800 -439.0966 -439.0966 70.532822 -30.314709 99.940836 141.97234 -439.0966 0 340900 -439.09679 -439.09679 2.6810012 2.1622178 2.2189468 3.6618389 -439.09679 0 341000 -439.0968 -439.0968 -0.85480607 -0.64868573 -0.93543197 -0.98030052 -439.0968 0 341100 -439.0968 -439.0968 0.77783215 1.1403718 0.40950561 0.78361906 -439.0968 0 341200 -439.0968 -439.0968 -0.074655494 0.016293327 -0.10909965 -0.13116016 -439.0968 0 341300 -439.0968 -439.0968 -0.061993186 -0.064949545 -0.023460131 -0.097569883 -439.0968 0 341400 -439.0968 -439.0968 -0.16180836 -0.14210283 -0.078201249 -0.265121 -439.0968 0 341500 -439.0968 -439.0968 0.014561905 0.015836425 0.016540822 0.011308469 -439.0968 0 341600 -439.0968 -439.0968 -1.0005713e-06 1.3771514e-05 -0.00011580987 9.9036639e-05 -439.0968 0 341700 -439.0968 -439.0968 1.8666655e-06 1.780696e-06 1.9479228e-06 1.8713775e-06 -439.0968 0 341800 -439.0968 -439.0968 -1.6674275e-08 -6.8979995e-09 -1.9558405e-08 -2.3566419e-08 -439.0968 0 341900 -439.0968 -439.0968 -1.630366e-08 -2.3465639e-08 -4.1612185e-09 -2.1284122e-08 -439.0968 0 341938 -439.0968 -439.0968 -5.3209533e-09 -2.0858092e-09 -7.2240426e-09 -6.6530081e-09 -439.0968 0 Loop time of 0.654864 on 1 procs for 1183 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.093423453 -439.09680125 -439.09680125 Force two-norm initial, final = 1.06519 1.29294e-11 Force max component initial, final = 0.797338 8.89968e-12 Final line search alpha, max atom move = 1 8.89968e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49394 | 0.49394 | 0.49394 | 0.0 | 75.43 Neigh | 0.048404 | 0.048404 | 0.048404 | 0.0 | 7.39 Comm | 0.027843 | 0.027843 | 0.027843 | 0.0 | 4.25 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.06 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.18 Other | | 0.08308 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 341938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341938 -439.12707 -439.12707 -505.28944 -191.76223 -635.23366 -688.87241 -439.12707 0 342000 -439.1309 -439.1309 -1.9492681 -30.282582 6.8864132 17.548365 -439.1309 0 342100 -439.13098 -439.13098 1.8740634 16.087828 6.6931211 -17.158759 -439.13098 0 342200 -439.13099 -439.13099 5.5418917 7.3848407 3.795708 5.4451264 -439.13099 0 342300 -439.13099 -439.13099 0.81397495 0.88497233 0.9278674 0.62908511 -439.13099 0 342400 -439.13099 -439.13099 -0.031098946 0.0091372054 -0.03775512 -0.064678924 -439.13099 0 342500 -439.13099 -439.13099 -0.0037345126 -0.0029070864 -0.0075778365 -0.00071861482 -439.13099 0 342600 -439.13099 -439.13099 -0.0039390436 -0.0050303773 -0.003335025 -0.0034517285 -439.13099 0 342700 -439.13099 -439.13099 -8.5474084e-06 0.00013022537 -0.0002604741 0.0001046065 -439.13099 0 342800 -439.13099 -439.13099 -6.5805316e-08 -1.9103156e-07 1.4422404e-07 -1.5060842e-07 -439.13099 0 342900 -439.13099 -439.13099 5.1540598e-09 2.1935957e-09 9.047119e-09 4.2214647e-09 -439.13099 0 342908 -439.13099 -439.13099 -2.152394e-08 -2.094095e-08 -1.1215302e-08 -3.2415568e-08 -439.13099 0 Loop time of 0.587788 on 1 procs for 970 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 = -439.127065141 -439.130989234 -439.130989234 Force two-norm initial, final = 1.19931 4.96978e-11 Force max component initial, final = 0.848396 3.99141e-11 Final line search alpha, max atom move = 1 3.99141e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42818 | 0.42818 | 0.42818 | 0.0 | 72.85 Neigh | 0.045871 | 0.045871 | 0.045871 | 0.0 | 7.80 Comm | 0.035807 | 0.035807 | 0.035807 | 0.0 | 6.09 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.08 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.18 Other | | 0.07643 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 342908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342908 -439.14869 -439.14869 -338.91754 91.679487 -581.2657 -527.16641 -439.14869 0 343000 -439.15121 -439.15121 -2.3330102 -3.7335425 -3.3527569 0.087268715 -439.15121 0 343100 -439.15124 -439.15124 -0.20249363 -0.36381438 -0.68419056 0.44052404 -439.15124 0 343200 -439.15124 -439.15124 0.18112171 0.53911841 0.19041364 -0.18616693 -439.15124 0 343300 -439.15124 -439.15124 -0.83153474 -1.0979448 -0.88008846 -0.5165709 -439.15124 0 343400 -439.15124 -439.15124 -0.15539158 -0.2950345 -0.10040845 -0.070731799 -439.15124 0 343438 -439.15124 -439.15124 -0.033759744 0.015193754 -0.091139186 -0.025333799 -439.15124 0 Loop time of 0.373932 on 1 procs for 530 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 = -439.148688137 -439.151239792 -439.151239792 Force two-norm initial, final = 0.988507 0.000135415 Force max component initial, final = 0.715632 0.000112242 Final line search alpha, max atom move = 1 0.000112242 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27441 | 0.27441 | 0.27441 | 0.0 | 73.39 Neigh | 0.02705 | 0.02705 | 0.02705 | 0.0 | 7.23 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 7.92 Output | 0.0065739 | 0.0065739 | 0.0065739 | 0.0 | 1.76 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.15 Other | | 0.03571 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 343438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343438 -439.15063 -439.15063 -88.5013 489.87475 -487.41086 -267.96779 -439.15063 0 343500 -439.15179 -439.15179 1.5256049 2.4555952 1.0585457 1.0626737 -439.15179 0 343600 -439.1518 -439.1518 1.0888526 2.5105483 1.6934779 -0.93746841 -439.1518 0 343700 -439.15181 -439.15181 3.1161432 1.0598499 2.0567307 6.2318491 -439.15181 0 343800 -439.15181 -439.15181 0.0033026926 -0.010692649 -0.0079908084 0.028591535 -439.15181 0 343900 -439.15181 -439.15181 0.051969835 0.092128555 0.041207548 0.022573401 -439.15181 0 344000 -439.15181 -439.15181 -0.071115385 -0.11047958 -0.11929588 0.016429311 -439.15181 0 344100 -439.15181 -439.15181 -0.036596957 -0.01337709 -0.035835815 -0.060577966 -439.15181 0 344200 -439.15181 -439.15181 -0.00030905161 2.4600348e-05 -0.00094766786 -4.0873023e-06 -439.15181 0 344300 -439.15181 -439.15181 -3.729963e-05 0.0001339504 -0.00021290513 -3.2944163e-05 -439.15181 0 344400 -439.15181 -439.15181 -1.0042006e-08 5.1676184e-08 -5.4022133e-08 -2.778007e-08 -439.15181 0 344472 -439.15181 -439.15181 -9.4145695e-10 -2.2853825e-09 3.0788202e-09 -3.6178086e-09 -439.15181 0 Loop time of 0.624959 on 1 procs for 1034 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 = -439.150634242 -439.151806224 -439.151806224 Force two-norm initial, final = 0.917607 1.45057e-11 Force max component initial, final = 0.602978 4.45347e-12 Final line search alpha, max atom move = 1 4.45347e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4751 | 0.4751 | 0.4751 | 0.0 | 76.02 Neigh | 0.02271 | 0.02271 | 0.02271 | 0.0 | 3.63 Comm | 0.02366 | 0.02366 | 0.02366 | 0.0 | 3.79 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.20 Other | | 0.1018 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 344472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344472 -439.12949 -439.12949 177.3574 844.83135 -394.10045 81.341305 -439.12949 0 344500 -439.13067 -439.13067 -64.524825 -6.7624478 -100.63024 -86.181784 -439.13067 0 344600 -439.13073 -439.13073 6.1552035 7.8161895 -6.9872385 17.63666 -439.13073 0 344700 -439.13074 -439.13074 -3.9926223 -6.2800976 -1.0391563 -4.6586131 -439.13074 0 344800 -439.13074 -439.13074 0.12394277 0.1370559 0.19661884 0.038153565 -439.13074 0 344900 -439.13074 -439.13074 0.32041863 0.35595899 0.38237122 0.22292568 -439.13074 0 345000 -439.13074 -439.13074 0.032465413 0.023365423 0.026253887 0.04777693 -439.13074 0 345100 -439.13074 -439.13074 0.017900839 0.016364522 0.034157621 0.0031803755 -439.13074 0 345193 -439.13074 -439.13074 8.0014897e-05 0.00020295043 0.00074077102 -0.00070367676 -439.13074 0 Loop time of 0.405375 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.129485735 -439.130743818 -439.130743818 Force two-norm initial, final = 1.15494 2.56763e-06 Force max component initial, final = 1.03982 9.12516e-07 Final line search alpha, max atom move = 0.5 4.56258e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29797 | 0.29797 | 0.29797 | 0.0 | 73.51 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 7.61 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 4.84 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.07 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.19 Other | | 0.0559 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 345193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345193 -439.09362 -439.09362 320.10357 894.185 -312.03493 378.16065 -439.09362 0 345200 -439.09513 -439.09513 276.31192 234.86901 725.94397 -131.87723 -439.09513 0 345300 -439.09592 -439.09592 -21.171904 -41.573836 -14.87109 -7.0707855 -439.09592 0 345400 -439.09593 -439.09593 5.3726766 10.571043 1.6357834 3.9112035 -439.09593 0 345500 -439.09594 -439.09594 -1.5898116 -7.506932 1.3518978 1.3855993 -439.09594 0 345600 -439.09594 -439.09594 -0.070543 -0.4029984 -0.034895728 0.22626513 -439.09594 0 345700 -439.09594 -439.09594 -0.0069047077 0.003501108 0.020185801 -0.044401032 -439.09594 0 345800 -439.09594 -439.09594 -0.03269212 -0.082819622 0.0095073562 -0.024764095 -439.09594 0 345900 -439.09594 -439.09594 -0.00032967969 -0.010702302 0.007087468 0.0026257951 -439.09594 0 346000 -439.09594 -439.09594 -1.1971866e-07 1.8346798e-07 3.0192546e-07 -8.4454944e-07 -439.09594 0 346032 -439.09594 -439.09594 -2.7156034e-07 -2.6715513e-07 -2.5265856e-07 -2.9486733e-07 -439.09594 0 Loop time of 0.618665 on 1 procs for 839 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.093619581 -439.095939408 -439.095939408 Force two-norm initial, final = 1.2635 5.83493e-10 Force max component initial, final = 1.10068 3.63039e-10 Final line search alpha, max atom move = 1 3.63039e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48815 | 0.48815 | 0.48815 | 0.0 | 78.90 Neigh | 0.040099 | 0.040099 | 0.040099 | 0.0 | 6.48 Comm | 0.023644 | 0.023644 | 0.023644 | 0.0 | 3.82 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.05 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.16 Other | | 0.06544 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 132 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 : 346032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346032 -439.05884 -439.05884 257.36277 540.53486 -239.71854 471.27199 -439.05884 0 346100 -439.06114 -439.06114 5.7761965 6.3915458 6.5651876 4.3718562 -439.06114 0 346200 -439.06121 -439.06121 -4.035526 -1.6261459 -7.0338257 -3.4466065 -439.06121 0 346300 -439.06121 -439.06121 -0.43550691 -2.2134799 -1.0440476 1.9510067 -439.06121 0 346400 -439.06121 -439.06121 -0.074182038 -0.066243048 -0.06506388 -0.091239185 -439.06121 0 346450 -439.06121 -439.06121 0.0013898691 0.00085312838 0.0026629229 0.00065355615 -439.06121 0 Loop time of 0.246375 on 1 procs for 418 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 = -439.058843514 -439.061211715 -439.061211715 Force two-norm initial, final = 0.945475 4.27341e-06 Force max component initial, final = 0.665522 3.28096e-06 Final line search alpha, max atom move = 1 3.28096e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17267 | 0.17267 | 0.17267 | 0.0 | 70.09 Neigh | 0.030622 | 0.030622 | 0.030622 | 0.0 | 12.43 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 5.04 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.07 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.19 Other | | 0.03004 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 346450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346450 -439.02304 -439.02304 54.727471 -84.143937 -151.0639 399.39025 -439.02304 0 346500 -439.02428 -439.02428 -19.968188 -59.405541 -9.2305475 8.731524 -439.02428 0 346600 -439.02433 -439.02433 -20.041738 -12.738083 -44.99058 -2.3965508 -439.02433 0 346700 -439.02434 -439.02434 0.17662137 0.11238035 0.33182578 0.085657996 -439.02434 0 346800 -439.02434 -439.02434 0.080893998 0.14320895 0.0081846928 0.091288352 -439.02434 0 346900 -439.02434 -439.02434 0.063676444 0.11894047 0.1127865 -0.040697635 -439.02434 0 347000 -439.02434 -439.02434 0.077207166 -0.1629712 0.033564561 0.36102814 -439.02434 0 347100 -439.02434 -439.02434 0.1032767 0.053428961 0.13108069 0.12532045 -439.02434 0 347200 -439.02434 -439.02434 0.0039484126 0.0044812545 0.0034473487 0.0039166347 -439.02434 0 347300 -439.02434 -439.02434 -0.0006006662 0.0096003811 -0.019718883 0.0083165038 -439.02434 0 347400 -439.02434 -439.02434 -3.4202437e-05 -0.00029773103 -0.00016092195 0.00035604566 -439.02434 0 347500 -439.02434 -439.02434 6.2193483e-06 -5.926846e-05 -1.2864621e-06 7.9212967e-05 -439.02434 0 347600 -439.02434 -439.02434 -3.1890008e-08 5.1669806e-08 -4.9701842e-08 -9.7637987e-08 -439.02434 0 347700 -439.02434 -439.02434 3.2751433e-09 1.6057733e-09 3.7534911e-09 4.4661657e-09 -439.02434 0 347744 -439.02434 -439.02434 3.5917674e-10 9.5973043e-10 1.1667651e-09 -1.0489654e-09 -439.02434 0 Loop time of 0.953709 on 1 procs for 1294 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 = -439.023036944 -439.024338062 -439.024338062 Force two-norm initial, final = 0.552111 2.68867e-12 Force max component initial, final = 0.49184 1.43707e-12 Final line search alpha, max atom move = 1 1.43707e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74414 | 0.74414 | 0.74414 | 0.0 | 78.03 Neigh | 0.030293 | 0.030293 | 0.030293 | 0.0 | 3.18 Comm | 0.058212 | 0.058212 | 0.058212 | 0.0 | 6.10 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.16 Other | | 0.119 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 347744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347744 -438.9644 -438.9644 -37.360481 -497.7997 -56.230841 441.9491 -438.9644 0 347800 -438.96582 -438.96582 10.670351 5.3619831 4.6079191 22.041151 -438.96582 0 347900 -438.96588 -438.96588 6.9275494 4.8411855 12.207213 3.7342503 -438.96588 0 348000 -438.96588 -438.96588 0.78316843 -0.98221202 2.6326406 0.69907675 -438.96588 0 348100 -438.96588 -438.96588 0.271707 0.61020281 -0.016504435 0.22142263 -438.96588 0 348200 -438.96588 -438.96588 -0.029480627 -0.046720559 -0.11779239 0.076071072 -438.96588 0 348300 -438.96588 -438.96588 0.00054086152 0.00031779816 0.00025083927 0.0010539471 -438.96588 0 348400 -438.96588 -438.96588 4.4458745e-05 3.4170665e-05 3.8530031e-05 6.0675538e-05 -438.96588 0 348500 -438.96588 -438.96588 1.7621941e-08 2.9929779e-07 -2.1016837e-07 -3.6263603e-08 -438.96588 0 348600 -438.96588 -438.96588 -2.8565602e-08 -1.8237757e-08 -6.4586713e-08 -2.872336e-09 -438.96588 0 348602 -438.96588 -438.96588 -5.2022844e-09 -5.1506504e-09 -5.4495086e-09 -5.0066942e-09 -438.96588 0 Loop time of 0.496798 on 1 procs for 858 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 = -438.964403463 -438.965881886 -438.965881886 Force two-norm initial, final = 0.834465 1.38768e-11 Force max component initial, final = 0.613055 6.71005e-12 Final line search alpha, max atom move = 1 6.71005e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3778 | 0.3778 | 0.3778 | 0.0 | 76.05 Neigh | 0.028672 | 0.028672 | 0.028672 | 0.0 | 5.77 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 4.65 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.09 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.18 Other | | 0.06585 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 348602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348602 -438.87653 -438.87653 -23.027532 -606.93239 -28.407625 566.25742 -438.87653 0 348700 -438.87866 -438.87866 -25.283597 -28.275532 -35.622851 -11.952406 -438.87866 0 348800 -438.87869 -438.87869 1.1975117 1.8348866 0.42289919 1.3347492 -438.87869 0 348900 -438.87869 -438.87869 -0.46792099 -0.16637884 -0.83240476 -0.40497937 -438.87869 0 349000 -438.87869 -438.87869 -0.071552158 -0.055190747 -0.060711212 -0.098754516 -438.87869 0 349100 -438.87869 -438.87869 -0.0091766585 0.0010909363 -0.011694228 -0.016926683 -438.87869 0 349200 -438.87869 -438.87869 -0.0072674664 0.0049995382 -0.0026859871 -0.02411595 -438.87869 0 349300 -438.87869 -438.87869 -0.0050545855 -0.0031290608 -0.010084317 -0.0019503785 -438.87869 0 349400 -438.87869 -438.87869 -0.0010086703 -0.0041042394 0.00051907585 0.00055915267 -438.87869 0 349500 -438.87869 -438.87869 2.6592914e-06 3.4957579e-06 -1.8081076e-06 6.2902239e-06 -438.87869 0 349600 -438.87869 -438.87869 6.5285504e-06 4.3208151e-06 8.6389475e-06 6.6258885e-06 -438.87869 0 349700 -438.87869 -438.87869 -5.0613934e-08 3.8462336e-09 -1.2796537e-07 -2.7722666e-08 -438.87869 0 349800 -438.87869 -438.87869 -1.2243473e-09 -1.4413759e-09 -1.7008942e-09 -5.3077188e-10 -438.87869 0 349816 -438.87869 -438.87869 1.2821841e-09 3.2460067e-10 2.305662e-10 3.2913854e-09 -438.87869 0 Loop time of 0.760736 on 1 procs for 1214 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 = -438.876529717 -438.878693408 -438.878693408 Force two-norm initial, final = 1.03649 4.30257e-12 Force max component initial, final = 0.747433 4.05142e-12 Final line search alpha, max atom move = 1 4.05142e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58328 | 0.58328 | 0.58328 | 0.0 | 76.67 Neigh | 0.0471 | 0.0471 | 0.0471 | 0.0 | 6.19 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 6.23 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.16 Other | | 0.08132 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 349816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349816 -438.77603 -438.77603 -55.742067 -679.19056 -76.322078 588.28644 -438.77603 0 349900 -438.77818 -438.77818 6.6059996 8.7049783 8.3010562 2.8119641 -438.77818 0 350000 -438.77821 -438.77821 -1.4040701 -2.157233 -0.98808548 -1.0668919 -438.77821 0 350100 -438.77821 -438.77821 0.22216081 1.0567897 -2.1800851 1.7897778 -438.77821 0 350200 -438.77821 -438.77821 0.53419705 0.4528006 0.76963245 0.38015811 -438.77821 0 350300 -438.77821 -438.77821 0.0063419348 -0.0050855392 0.0088792285 0.015232115 -438.77821 0 350400 -438.77821 -438.77821 0.0081135442 0.015723403 -0.0057112922 0.014328522 -438.77821 0 350500 -438.77821 -438.77821 0.011690641 0.008161579 0.014139053 0.012771293 -438.77821 0 350600 -438.77821 -438.77821 1.6232519e-07 -1.5651857e-06 4.4242717e-07 1.6097341e-06 -438.77821 0 350700 -438.77821 -438.77821 -1.5909577e-08 -1.566517e-08 -1.244168e-08 -1.9621881e-08 -438.77821 0 350800 -438.77821 -438.77821 -3.3954933e-09 -2.9396869e-09 -8.8820418e-09 1.6352488e-09 -438.77821 0 350900 -438.77821 -438.77821 -7.8637136e-09 -3.6307194e-09 -8.9312323e-09 -1.1029189e-08 -438.77821 0 350947 -438.77821 -438.77821 3.8491592e-09 5.1599391e-09 4.1842319e-09 2.2033067e-09 -438.77821 0 Loop time of 0.611788 on 1 procs for 1131 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 = -438.776032677 -438.778213807 -438.778213807 Force two-norm initial, final = 1.1228 8.7955e-12 Force max component initial, final = 0.836411 6.35864e-12 Final line search alpha, max atom move = 1 6.35864e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46728 | 0.46728 | 0.46728 | 0.0 | 76.38 Neigh | 0.035425 | 0.035425 | 0.035425 | 0.0 | 5.79 Comm | 0.026325 | 0.026325 | 0.026325 | 0.0 | 4.30 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.21 Other | | 0.08104 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 132 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 : 350947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350947 -438.68103 -438.68103 -40.992712 -634.16205 -88.858207 600.04212 -438.68103 0 351000 -438.68301 -438.68301 12.2286 -5.3145734 49.830186 -7.8298113 -438.68301 0 351100 -438.68309 -438.68309 -9.418297 -7.5459089 -9.4467719 -11.26221 -438.68309 0 351200 -438.6831 -438.6831 0.16449563 0.14798559 0.11747841 0.22802289 -438.6831 0 351300 -438.6831 -438.6831 1.9176712 2.5686526 1.5421001 1.642261 -438.6831 0 351400 -438.6831 -438.6831 0.17994049 0.12052199 0.084649767 0.33464973 -438.6831 0 351500 -438.6831 -438.6831 0.055589958 0.0032162168 0.10221627 0.061337389 -438.6831 0 351507 -438.6831 -438.6831 -0.049839202 -0.081797 -0.092227158 0.024506551 -438.6831 0 Loop time of 0.324465 on 1 procs for 560 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 = -438.681028169 -438.683097132 -438.683097132 Force two-norm initial, final = 1.09298 0.000155907 Force max component initial, final = 0.780949 0.000113558 Final line search alpha, max atom move = 1 0.000113558 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23061 | 0.23061 | 0.23061 | 0.0 | 71.07 Neigh | 0.038771 | 0.038771 | 0.038771 | 0.0 | 11.95 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 4.73 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.08 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.19 Other | | 0.03888 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 351507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351507 -438.60006 -438.60006 45.35547 -462.28925 -46.54076 644.89642 -438.60006 0 351600 -438.60215 -438.60215 -12.462747 -7.0989305 -13.957923 -16.331388 -438.60215 0 351700 -438.60219 -438.60219 -9.8099011 -0.64624164 -16.32548 -12.457982 -438.60219 0 351800 -438.6022 -438.6022 0.088247887 0.0051921424 0.44753472 -0.1879832 -438.6022 0 351900 -438.6022 -438.6022 -0.0016317497 -0.043624661 0.081868352 -0.043138941 -438.6022 0 352000 -438.6022 -438.6022 0.00033681294 0.0011760466 0.00028337648 -0.00044898424 -438.6022 0 352046 -438.6022 -438.6022 9.8006731e-07 2.1391983e-06 1.3270164e-06 -5.2601283e-07 -438.6022 0 Loop time of 0.448146 on 1 procs for 539 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 = -438.600058861 -438.602201539 -438.602201539 Force two-norm initial, final = 0.994728 5.09106e-09 Force max component initial, final = 0.794172 2.63574e-09 Final line search alpha, max atom move = 1 2.63574e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27629 | 0.27629 | 0.27629 | 0.0 | 61.65 Neigh | 0.084742 | 0.084742 | 0.084742 | 0.0 | 18.91 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 3.83 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.06 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.14 Other | | 0.06901 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 352046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352046 -438.53386 -438.53386 111.75668 -307.03747 -7.2099556 649.51745 -438.53386 0 352100 -438.53584 -438.53584 -15.859363 -35.30704 -7.8326995 -4.4383497 -438.53584 0 352200 -438.53591 -438.53591 21.8499 27.645972 11.923973 25.979756 -438.53591 0 352300 -438.53592 -438.53592 -1.0110545 0.42616165 -2.5138193 -0.94550588 -438.53592 0 352400 -438.53592 -438.53592 -0.27077601 -0.47228601 -0.23730088 -0.10274113 -438.53592 0 352500 -438.53592 -438.53592 0.0016442715 -0.00035880953 0.0099546083 -0.0046629843 -438.53592 0 352600 -438.53592 -438.53592 0.00010508966 0.0002325856 4.2796088e-05 3.9887285e-05 -438.53592 0 352700 -438.53592 -438.53592 0.00057855783 0.0013700428 -0.00022689251 0.00059252324 -438.53592 0 352800 -438.53592 -438.53592 -6.3689767e-06 -4.1475171e-06 -7.9797015e-06 -6.9797115e-06 -438.53592 0 352878 -438.53592 -438.53592 -8.5378728e-08 -4.2723303e-08 -1.0729609e-07 -1.0611679e-07 -438.53592 0 Loop time of 0.613151 on 1 procs for 832 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 = -438.53386389 -438.535918239 -438.535918239 Force two-norm initial, final = 0.903089 1.95665e-10 Force max component initial, final = 0.799907 1.32142e-10 Final line search alpha, max atom move = 1 1.32142e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47453 | 0.47453 | 0.47453 | 0.0 | 77.39 Neigh | 0.036574 | 0.036574 | 0.036574 | 0.0 | 5.96 Comm | 0.022409 | 0.022409 | 0.022409 | 0.0 | 3.65 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.06 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.16 Other | | 0.07826 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 352878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352878 -438.48215 -438.48215 134.85736 -196.41949 7.2192168 593.77233 -438.48215 0 352900 -438.48355 -438.48355 -185.55471 -189.55096 -213.48941 -153.62377 -438.48355 0 353000 -438.48381 -438.48381 -55.113352 -24.652122 -74.499068 -66.188867 -438.48381 0 353100 -438.48382 -438.48382 1.7020727 -1.0758845 1.8832176 4.2988851 -438.48382 0 353200 -438.48383 -438.48383 0.29632975 0.2435323 0.34995655 0.29550038 -438.48383 0 353300 -438.48383 -438.48383 -0.076543038 -0.018113166 -0.10625166 -0.10526428 -438.48383 0 353400 -438.48383 -438.48383 -0.027664193 -0.031237782 0.045281594 -0.09703639 -438.48383 0 353500 -438.48383 -438.48383 -0.0080682333 -0.026976875 -0.0081417248 0.0109139 -438.48383 0 353600 -438.48383 -438.48383 -0.0016096676 0.00024242568 -0.0034558812 -0.0016155474 -438.48383 0 353700 -438.48383 -438.48383 -7.1435689e-06 -4.9494765e-05 1.8879207e-05 9.1848506e-06 -438.48383 0 353800 -438.48383 -438.48383 -2.8677986e-07 -2.1765582e-07 -1.738993e-07 -4.6878447e-07 -438.48383 0 353900 -438.48383 -438.48383 -6.2292571e-09 -5.4799046e-09 3.4023689e-09 -1.6610236e-08 -438.48383 0 353937 -438.48383 -438.48383 -2.4359608e-08 -3.3949511e-08 -1.8033957e-08 -2.1095355e-08 -438.48383 0 Loop time of 1.10375 on 1 procs for 1059 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 = -438.482146614 -438.483825566 -438.483825566 Force two-norm initial, final = 0.788179 5.60161e-11 Force max component initial, final = 0.731323 4.18279e-11 Final line search alpha, max atom move = 1 4.18279e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83349 | 0.83349 | 0.83349 | 0.0 | 75.51 Neigh | 0.074631 | 0.074631 | 0.074631 | 0.0 | 6.76 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 2.91 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.04 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.12 Other | | 0.1618 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 353937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353937 -438.4449 -438.4449 121.44553 -126.72444 9.6039045 481.45713 -438.4449 0 354000 -438.44598 -438.44598 20.903704 20.266472 39.7938 2.6508392 -438.44598 0 354100 -438.44601 -438.44601 -3.2156468 -0.40602527 -1.7398109 -7.5011043 -438.44601 0 354200 -438.44601 -438.44601 -0.17566193 -0.4228902 0.012994685 -0.11709029 -438.44601 0 354300 -438.44601 -438.44601 -0.20794506 -0.32777443 -0.1082846 -0.18777615 -438.44601 0 354400 -438.44601 -438.44601 -0.055097409 -0.11055373 0.033309565 -0.088048062 -438.44601 0 354500 -438.44601 -438.44601 -0.015615771 -0.010991095 -0.0069390264 -0.028917193 -438.44601 0 354600 -438.44601 -438.44601 -0.023232389 0.011057705 -0.018245896 -0.062508975 -438.44601 0 354633 -438.44601 -438.44601 0.0045668745 0.0040350093 0.0059966883 0.0036689259 -438.44601 0 Loop time of 0.745967 on 1 procs for 696 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 = -438.444903881 -438.446008928 -438.446008928 Force two-norm initial, final = 0.628384 1.74044e-05 Force max component initial, final = 0.593051 7.38712e-06 Final line search alpha, max atom move = 1 7.38712e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55678 | 0.55678 | 0.55678 | 0.0 | 74.64 Neigh | 0.053329 | 0.053329 | 0.053329 | 0.0 | 7.15 Comm | 0.024673 | 0.024673 | 0.024673 | 0.0 | 3.31 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Other | | 0.1102 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 120 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 : 354633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354633 -438.42129 -438.42129 86.525894 -79.093079 5.024735 333.64603 -438.42129 0 354700 -438.42183 -438.42183 4.8391335 3.8761194 3.1658214 7.4754597 -438.42183 0 354800 -438.42184 -438.42184 7.8786723 7.59534 4.4122627 11.628414 -438.42184 0 354900 -438.42184 -438.42184 -0.16112189 -0.58376092 1.0140375 -0.91364222 -438.42184 0 355000 -438.42184 -438.42184 -0.023770908 -0.21437686 0.10273359 0.040330553 -438.42184 0 355100 -438.42184 -438.42184 0.014596979 0.048953895 0.028370241 -0.033533199 -438.42184 0 355120 -438.42184 -438.42184 0.0075435489 0.00024841146 0.024246945 -0.0018647102 -438.42184 0 Loop time of 0.334669 on 1 procs for 487 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 = -438.421293628 -438.421839933 -438.421839933 Force two-norm initial, final = 0.433386 3.34793e-05 Force max component initial, final = 0.411017 2.98712e-05 Final line search alpha, max atom move = 1 2.98712e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24207 | 0.24207 | 0.24207 | 0.0 | 72.33 Neigh | 0.029227 | 0.029227 | 0.029227 | 0.0 | 8.73 Comm | 0.025682 | 0.025682 | 0.025682 | 0.0 | 7.67 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.06 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.17 Other | | 0.03694 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 355120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355120 -438.40954 -438.40954 41.848909 -45.030794 -1.1070907 171.68461 -438.40954 0 355200 -438.4097 -438.4097 -1.3441924 0.33844763 -2.0035599 -2.367465 -438.4097 0 355300 -438.4097 -438.4097 -0.85639345 1.6662627 -2.0456091 -2.1898339 -438.4097 0 355400 -438.4097 -438.4097 0.81354603 1.364417 -0.0066943888 1.0829155 -438.4097 0 355500 -438.4097 -438.4097 -0.041877735 -0.076207296 -0.016881951 -0.032543958 -438.4097 0 355600 -438.4097 -438.4097 0.00021216491 0.00044025901 -2.8205158e-06 0.00019905624 -438.4097 0 355700 -438.4097 -438.4097 1.0555483e-07 1.3768837e-07 2.0198674e-07 -2.3010611e-08 -438.4097 0 355780 -438.4097 -438.4097 -1.4496725e-08 7.0539689e-09 -1.1566826e-08 -3.897732e-08 -438.4097 0 Loop time of 0.478501 on 1 procs for 660 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 = -438.409535475 -438.40970402 -438.40970402 Force two-norm initial, final = 0.225193 5.1569e-11 Force max component initial, final = 0.211511 4.80167e-11 Final line search alpha, max atom move = 1 4.80167e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35482 | 0.35482 | 0.35482 | 0.0 | 74.15 Neigh | 0.043669 | 0.043669 | 0.043669 | 0.0 | 9.13 Comm | 0.015512 | 0.015512 | 0.015512 | 0.0 | 3.24 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.05 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.15 Other | | 0.06353 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 67 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 : 355780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355780 -438.40813 -438.40813 5.7004625 -5.6315738 -0.19046581 22.923427 -438.40813 0 355800 -438.40815 -438.40815 5.9518266 -4.811372 -2.1265249 24.793377 -438.40815 0 355900 -438.40815 -438.40815 -0.33293187 1.5054189 -0.82399702 -1.6802175 -438.40815 0 356000 -438.40815 -438.40815 0.16898334 0.18179414 0.17452896 0.15062691 -438.40815 0 356100 -438.40815 -438.40815 0.16760384 0.24394563 0.0061402462 0.25272564 -438.40815 0 356200 -438.40815 -438.40815 0.20637631 0.16733701 -0.13383313 0.58562504 -438.40815 0 356300 -438.40815 -438.40815 0.061423493 0.0098295665 0.098971725 0.075469188 -438.40815 0 356400 -438.40815 -438.40815 0.03462497 0.0031565238 0.028379776 0.07233861 -438.40815 0 356500 -438.40815 -438.40815 -0.00010218224 -0.014351409 -0.010789191 0.024834053 -438.40815 0 356600 -438.40815 -438.40815 -5.4616941e-06 7.1659901e-05 -2.6744736e-05 -6.1300247e-05 -438.40815 0 356700 -438.40815 -438.40815 6.4407113e-09 9.6595857e-08 1.3937984e-07 -2.1665356e-07 -438.40815 0 356716 -438.40815 -438.40815 1.2640263e-08 -6.741975e-08 5.3926486e-08 5.1414054e-08 -438.40815 0 Loop time of 0.459254 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 = -438.40812566 -438.40815279 -438.40815279 Force two-norm initial, final = 0.0362012 1.24815e-10 Force max component initial, final = 0.0282419 8.30626e-11 Final line search alpha, max atom move = 1 8.30626e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37168 | 0.37168 | 0.37168 | 0.0 | 80.93 Neigh | 0.0084624 | 0.0084624 | 0.0084624 | 0.0 | 1.84 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 3.93 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.20 Other | | 0.05975 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 356716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356716 -438.41685 -438.41685 -28.140434 34.598123 2.2395808 -121.259 -438.41685 0 356800 -438.41695 -438.41695 1.8009807 2.0315312 2.031124 1.3402869 -438.41695 0 356900 -438.41695 -438.41695 1.0365873 2.3848862 0.3464168 0.37845883 -438.41695 0 357000 -438.41695 -438.41695 0.18119009 0.20430088 0.29056917 0.048700216 -438.41695 0 357100 -438.41695 -438.41695 -0.014085851 -0.013349544 -0.013805731 -0.01510228 -438.41695 0 357200 -438.41695 -438.41695 -2.9062195e-07 -1.6368074e-07 7.2101453e-07 -1.4291996e-06 -438.41695 0 357300 -438.41695 -438.41695 2.7772787e-09 1.658571e-08 1.3469336e-08 -2.172321e-08 -438.41695 0 357350 -438.41695 -438.41695 1.3718927e-08 2.130717e-08 1.6934553e-08 2.9150576e-09 -438.41695 0 Loop time of 0.374893 on 1 procs for 634 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 = -438.416848451 -438.416948589 -438.416948589 Force two-norm initial, final = 0.160575 6.09488e-11 Force max component initial, final = 0.149393 2.62491e-11 Final line search alpha, max atom move = 1 2.62491e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29293 | 0.29293 | 0.29293 | 0.0 | 78.14 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 4.79 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 4.09 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.08 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.20 Other | | 0.0476 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 62 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 : 357350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357350 -438.43688 -438.43688 -67.301512 70.205783 -0.59576606 -271.51455 -438.43688 0 357400 -438.43724 -438.43724 5.4617268 6.0716476 6.9022099 3.4113228 -438.43724 0 357500 -438.43726 -438.43726 1.2991325 2.0303616 -0.049704325 1.9167401 -438.43726 0 357600 -438.43726 -438.43726 -0.37194498 -0.09598833 -1.2283283 0.20848169 -438.43726 0 357700 -438.43727 -438.43727 0.02230228 0.19969003 -0.043387492 -0.089395704 -438.43727 0 357800 -438.43727 -438.43727 -0.0097303602 -0.0086534392 -0.0098221992 -0.010715442 -438.43727 0 357878 -438.43727 -438.43727 -0.0014086005 0.012218424 -0.021479689 0.0050354636 -438.43727 0 Loop time of 0.463481 on 1 procs for 528 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 = -438.436877713 -438.437265036 -438.437265036 Force two-norm initial, final = 0.354346 3.12182e-05 Force max component initial, final = 0.334502 2.64615e-05 Final line search alpha, max atom move = 1 2.64615e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32574 | 0.32574 | 0.32574 | 0.0 | 70.28 Neigh | 0.034812 | 0.034812 | 0.034812 | 0.0 | 7.51 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 3.26 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.05 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.14 Other | | 0.08689 | | | 18.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 113 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 : 357878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357878 -438.46992 -438.46992 -102.95588 111.09394 -4.4999136 -415.46165 -438.46992 0 357900 -438.47065 -438.47065 26.692887 12.66514 7.1076981 60.305823 -438.47065 0 358000 -438.4708 -438.4708 7.2107543 -3.3703061 14.633753 10.368816 -438.4708 0 358100 -438.47081 -438.47081 0.76952622 0.61046594 -0.2386531 1.9367658 -438.47081 0 358200 -438.47081 -438.47081 0.29056725 -0.18558789 0.83649315 0.2207965 -438.47081 0 358300 -438.47081 -438.47081 0.067709433 0.11018185 0.018377731 0.074568719 -438.47081 0 358400 -438.47081 -438.47081 0.09335422 -0.0082165062 -0.037098296 0.32537746 -438.47081 0 358500 -438.47081 -438.47081 0.089339687 0.067998737 0.04271349 0.15730683 -438.47081 0 358600 -438.47081 -438.47081 0.0023001243 0.0079121084 0.02185463 -0.022866365 -438.47081 0 358700 -438.47081 -438.47081 0.0020216771 0.0059511356 -0.00024771578 0.00036161134 -438.47081 0 358800 -438.47081 -438.47081 2.1013724e-05 2.1137128e-05 1.6099038e-05 2.5805007e-05 -438.47081 0 358900 -438.47081 -438.47081 2.7236382e-08 3.1735832e-08 3.9304837e-08 1.0668476e-08 -438.47081 0 359000 -438.47081 -438.47081 6.2594969e-09 6.6246358e-09 1.5140896e-08 -2.9870407e-09 -438.47081 0 359059 -438.47081 -438.47081 -2.5197612e-09 -5.373876e-09 -5.5809201e-09 3.3955127e-09 -438.47081 0 Loop time of 0.847127 on 1 procs for 1181 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 = -438.469923164 -438.470806882 -438.470806882 Force two-norm initial, final = 0.542618 1.27397e-11 Force max component initial, final = 0.511816 6.87482e-12 Final line search alpha, max atom move = 1 6.87482e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61775 | 0.61775 | 0.61775 | 0.0 | 72.92 Neigh | 0.034116 | 0.034116 | 0.034116 | 0.0 | 4.03 Comm | 0.040566 | 0.040566 | 0.040566 | 0.0 | 4.79 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.06 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.19 Other | | 0.1526 | | | 18.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 114 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 : 359059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359059 -438.51713 -438.51713 -119.4519 171.80507 -3.0551537 -527.10563 -438.51713 0 359100 -438.51844 -438.51844 -40.511788 -29.900715 -18.213053 -73.421595 -438.51844 0 359200 -438.51854 -438.51854 -21.589387 -18.026781 -28.24724 -18.494141 -438.51854 0 359300 -438.51856 -438.51856 -1.4358177 -3.6706195 -1.8227262 1.1858927 -438.51856 0 359400 -438.51856 -438.51856 0.10032175 -0.77595466 0.5455664 0.53135352 -438.51856 0 359500 -438.51856 -438.51856 0.11993834 0.17356054 0.19871185 -0.012457367 -438.51856 0 359600 -438.51856 -438.51856 0.012580061 0.0084747362 -6.2998551e-05 0.029328445 -438.51856 0 359700 -438.51856 -438.51856 0.00038288313 0.00077414244 0.00048045232 -0.00010594536 -438.51856 0 359740 -438.51856 -438.51856 0.00032903342 0.00079758792 0.00051032152 -0.00032080919 -438.51856 0 Loop time of 0.705366 on 1 procs for 681 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 = -438.517134225 -438.518563071 -438.518563071 Force two-norm initial, final = 0.698388 1.45315e-06 Force max component initial, final = 0.649299 9.82188e-07 Final line search alpha, max atom move = 1 9.82188e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48572 | 0.48572 | 0.48572 | 0.0 | 68.86 Neigh | 0.087583 | 0.087583 | 0.087583 | 0.0 | 12.42 Comm | 0.03227 | 0.03227 | 0.03227 | 0.0 | 4.57 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.04 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.09882 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 180 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 : 359740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359740 -438.57873 -438.57873 -100.81932 272.62851 9.0408617 -584.12734 -438.57873 0 359800 -438.58046 -438.58046 -37.200904 -42.264189 -37.50728 -31.831243 -438.58046 0 359900 -438.58053 -438.58053 -11.580985 -13.360987 -12.447657 -8.9343096 -438.58053 0 360000 -438.58054 -438.58054 0.69712454 0.94367309 0.71938609 0.42831444 -438.58054 0 360100 -438.58054 -438.58054 -0.89164662 -0.60929605 -1.1850921 -0.88055173 -438.58054 0 360187 -438.58054 -438.58054 -0.023078773 -0.010578918 -0.036153783 -0.022503618 -438.58054 0 Loop time of 0.266025 on 1 procs for 447 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 = -438.578726888 -438.58054251 -438.58054251 Force two-norm initial, final = 0.809948 8.62326e-05 Force max component initial, final = 0.719466 4.45289e-05 Final line search alpha, max atom move = 1 4.45289e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17933 | 0.17933 | 0.17933 | 0.0 | 67.41 Neigh | 0.044441 | 0.044441 | 0.044441 | 0.0 | 16.71 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 4.86 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.05 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.17 Other | | 0.02874 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 161 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 : 360187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360187 -438.65498 -438.65498 -44.376163 417.44613 36.634517 -587.20913 -438.65498 0 360200 -438.65633 -438.65633 12.109809 -9.5462002 -44.213728 90.089356 -438.65633 0 360300 -438.65691 -438.65691 -9.1465876 -4.1994053 -12.717431 -10.522927 -438.65691 0 360400 -438.65694 -438.65694 1.0020079 0.82884441 0.92952315 1.2476562 -438.65694 0 360500 -438.65694 -438.65694 -2.7964709 -1.6003241 -3.275183 -3.5139055 -438.65694 0 360600 -438.65694 -438.65694 -0.033039775 -0.028169385 -0.11022517 0.039275234 -438.65694 0 360700 -438.65694 -438.65694 -0.017039554 -0.036278495 0.055794176 -0.070634343 -438.65694 0 360800 -438.65694 -438.65694 -0.09959876 -0.070938924 -0.10098595 -0.12687141 -438.65694 0 360900 -438.65694 -438.65694 0.0063484188 0.019327915 -0.025050806 0.024768147 -438.65694 0 361000 -438.65694 -438.65694 -0.0022800152 -0.0022071468 -0.0029977051 -0.0016351938 -438.65694 0 361089 -438.65694 -438.65694 0.00040150179 -0.00018214559 0.00029503417 0.0010916168 -438.65694 0 Loop time of 0.454975 on 1 procs for 902 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 = -438.654980956 -438.656939922 -438.656939922 Force two-norm initial, final = 0.902397 1.4245e-06 Force max component initial, final = 0.723191 1.34484e-06 Final line search alpha, max atom move = 1 1.34484e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34361 | 0.34361 | 0.34361 | 0.0 | 75.52 Neigh | 0.038734 | 0.038734 | 0.038734 | 0.0 | 8.51 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 4.36 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.08 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.18 Other | | 0.05164 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 361089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361089 -438.74634 -438.74634 34.680195 580.01959 78.15226 -554.13127 -438.74634 0 361100 -438.74777 -438.74777 -47.283488 -55.147422 10.290089 -96.99313 -438.74777 0 361200 -438.7482 -438.7482 0.76351589 0.86213879 0.88760775 0.54080112 -438.7482 0 361300 -438.74824 -438.74824 0.33117897 0.36740563 0.41670867 0.20942263 -438.74824 0 361400 -438.74824 -438.74824 2.1520972 3.0546439 1.5700261 1.8316217 -438.74824 0 361500 -438.74824 -438.74824 0.00080688118 0.0090671304 -0.0057192986 -0.00092718832 -438.74824 0 361600 -438.74824 -438.74824 4.6525155e-05 0.00042774438 -0.00062648539 0.00033831647 -438.74824 0 361620 -438.74824 -438.74824 -1.5028265e-06 1.7097891e-06 -3.1857548e-06 -3.0325139e-06 -438.74824 0 Loop time of 0.259445 on 1 procs for 531 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 = -438.746335727 -438.748239608 -438.748239608 Force two-norm initial, final = 1.00325 3.80581e-08 Force max component initial, final = 0.714286 9.52059e-09 Final line search alpha, max atom move = 1 9.52059e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19097 | 0.19097 | 0.19097 | 0.0 | 73.61 Neigh | 0.027472 | 0.027472 | 0.027472 | 0.0 | 10.59 Comm | 0.01137 | 0.01137 | 0.01137 | 0.0 | 4.38 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.07 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.21 Other | | 0.02889 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 108 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 : 361620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361620 -438.84676 -438.84676 54.89267 642.72211 76.672174 -554.71628 -438.84676 0 361700 -438.84875 -438.84875 5.8582392 6.0409325 3.9802668 7.5535183 -438.84875 0 361800 -438.8488 -438.8488 -7.9729049 -23.371811 4.4710708 -5.0179747 -438.8488 0 361900 -438.84882 -438.84882 0.24001615 0.63131516 0.0083624668 0.080370828 -438.84882 0 362000 -438.84882 -438.84882 -0.32145111 -0.70186088 0.26312339 -0.52561584 -438.84882 0 362100 -438.84882 -438.84882 -0.10958045 -0.043343128 -0.25979921 -0.02559901 -438.84882 0 362200 -438.84882 -438.84882 -0.10188924 -0.19028146 -0.03784989 -0.077536359 -438.84882 0 362300 -438.84882 -438.84882 -0.068893927 -0.035929267 0.010211616 -0.18096413 -438.84882 0 362400 -438.84882 -438.84882 -0.0032989434 -0.042071177 0.0042462016 0.027928145 -438.84882 0 362429 -438.84882 -438.84882 0.0027406547 0.00059329795 0.0032418348 0.0043868314 -438.84882 0 Loop time of 0.607538 on 1 procs for 809 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.846763605 -438.848818325 -438.848818325 Force two-norm initial, final = 1.06006 6.86416e-06 Force max component initial, final = 0.791489 5.40499e-06 Final line search alpha, max atom move = 1 5.40499e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41381 | 0.41381 | 0.41381 | 0.0 | 68.11 Neigh | 0.10357 | 0.10357 | 0.10357 | 0.0 | 17.05 Comm | 0.018024 | 0.018024 | 0.018024 | 0.0 | 2.97 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.04 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.12 Other | | 0.07118 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 170 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 : 362429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362429 -438.94041 -438.94041 4.8431883 574.00853 23.414972 -582.89394 -438.94041 0 362500 -438.94267 -438.94267 -5.2954155 -7.729805 -10.793567 2.6371253 -438.94267 0 362600 -438.94273 -438.94273 -1.1992396 -0.24367332 -1.5147697 -1.8392757 -438.94273 0 362700 -438.94274 -438.94274 -1.5574052 -1.7361915 -0.75521804 -2.1808061 -438.94274 0 362800 -438.94274 -438.94274 -0.04502186 -0.16475228 0.14741767 -0.11773098 -438.94274 0 362900 -438.94274 -438.94274 0.00013265137 -0.0049687503 -0.014344676 0.019711381 -438.94274 0 363000 -438.94274 -438.94274 -1.1627018e-05 -0.00021132841 -0.00085906626 0.0010355136 -438.94274 0 363100 -438.94274 -438.94274 -1.0271866e-05 -0.00048509562 0.00013310394 0.00032117609 -438.94274 0 363200 -438.94274 -438.94274 -2.3176328e-07 -3.7554121e-07 -3.846305e-08 -2.8128556e-07 -438.94274 0 363300 -438.94274 -438.94274 2.1449141e-07 2.9480071e-07 -8.5282692e-09 3.5720178e-07 -438.94274 0 363400 -438.94274 -438.94274 1.2128538e-08 1.2158781e-08 1.1279288e-09 2.3098904e-08 -438.94274 0 363476 -438.94274 -438.94274 -2.0423838e-09 -2.4393395e-09 -1.1289512e-09 -2.5588606e-09 -438.94274 0 Loop time of 0.611513 on 1 procs for 1047 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.940414076 -438.94274461 -438.94274461 Force two-norm initial, final = 1.0203 4.78263e-12 Force max component initial, final = 0.717819 3.15275e-12 Final line search alpha, max atom move = 1 3.15275e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48958 | 0.48958 | 0.48958 | 0.0 | 80.06 Neigh | 0.03873 | 0.03873 | 0.03873 | 0.0 | 6.33 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 3.55 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.06 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.15 Other | | 0.06018 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 363476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363476 -439.0094 -439.0094 29.12323 551.56435 32.297268 -496.49192 -439.0094 0 363500 -439.01097 -439.01097 -52.967337 -44.423659 -35.250887 -79.227465 -439.01097 0 363600 -439.01124 -439.01124 1.2298261 6.5528235 -0.33331618 -2.5300292 -439.01124 0 363700 -439.01125 -439.01125 -3.0865798 -0.84511907 -8.5594159 0.1447955 -439.01125 0 363800 -439.01125 -439.01125 0.15544358 0.11377351 0.26695869 0.08559853 -439.01125 0 363900 -439.01125 -439.01125 -0.0092290245 -0.02111046 0.0044714315 -0.011048045 -439.01125 0 364000 -439.01125 -439.01125 -0.0011713689 -0.0010787194 -0.0020520457 -0.00038334163 -439.01125 0 364100 -439.01125 -439.01125 -0.00020541106 8.5816307e-05 -0.00044174511 -0.00026030437 -439.01125 0 364200 -439.01125 -439.01125 -5.0555995e-08 2.3615526e-06 -1.8156846e-06 -6.9753599e-07 -439.01125 0 364224 -439.01125 -439.01125 5.7200824e-07 6.2296304e-06 -8.6567786e-07 -3.6479278e-06 -439.01125 0 Loop time of 0.675065 on 1 procs for 748 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.009395969 -439.011253102 -439.011253102 Force two-norm initial, final = 0.92495 8.98161e-09 Force max component initial, final = 0.679232 7.66668e-09 Final line search alpha, max atom move = 1 7.66668e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52368 | 0.52368 | 0.52368 | 0.0 | 77.58 Neigh | 0.025266 | 0.025266 | 0.025266 | 0.0 | 3.74 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 2.71 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.05 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.12 Other | | 0.1067 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 364224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364224 -439.05286 -439.05286 1.9469573 304.10582 119.93179 -418.19674 -439.05286 0 364300 -439.0542 -439.0542 2.2104929 6.1583662 -0.11033377 0.58344619 -439.0542 0 364400 -439.05426 -439.05426 2.5142355 -2.5807637 -0.18530392 10.308774 -439.05426 0 364500 -439.05426 -439.05426 0.51597803 -1.327488 2.9864773 -0.1110552 -439.05426 0 364600 -439.05426 -439.05426 1.3968718 2.0521599 0.49294806 1.6455075 -439.05426 0 364700 -439.05426 -439.05426 -0.00065564281 6.658963e-05 -0.0039613784 0.0019278603 -439.05426 0 364800 -439.05426 -439.05426 -0.00017421877 -0.00034757227 -8.3900618e-05 -9.1183412e-05 -439.05426 0 364900 -439.05426 -439.05426 -4.4605139e-06 9.0724586e-06 -1.6910774e-05 -5.5432269e-06 -439.05426 0 364956 -439.05426 -439.05426 -6.1740945e-06 -5.2812852e-06 -6.1993343e-06 -7.041664e-06 -439.05426 0 Loop time of 0.470806 on 1 procs for 732 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 = -439.052864986 -439.054260454 -439.054260454 Force two-norm initial, final = 0.662962 1.32633e-08 Force max component initial, final = 0.515001 8.67479e-09 Final line search alpha, max atom move = 1 8.67479e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34633 | 0.34633 | 0.34633 | 0.0 | 73.56 Neigh | 0.037528 | 0.037528 | 0.037528 | 0.0 | 7.97 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 4.72 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.05 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.16 Other | | 0.06369 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 364956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364956 -439.08885 -439.08885 -211.92316 -346.97938 212.00406 -500.79416 -439.08885 0 365000 -439.09124 -439.09124 -7.81173 -18.093633 -2.7634048 -2.5781528 -439.09124 0 365100 -439.09139 -439.09139 -25.229341 -24.099032 -18.216791 -33.372199 -439.09139 0 365200 -439.0914 -439.0914 -3.7450086 -7.8414581 -1.0261161 -2.3674515 -439.0914 0 365300 -439.0914 -439.0914 -0.92975016 2.7726762 -3.0409236 -2.5210031 -439.0914 0 365400 -439.0914 -439.0914 -0.16237611 0.43075283 -0.13317666 -0.78470449 -439.0914 0 365500 -439.0914 -439.0914 0.00084109452 -0.0036884863 0.0063495201 -0.00013775021 -439.0914 0 365600 -439.0914 -439.0914 0.0001971756 0.00028687251 0.00024027248 6.4381821e-05 -439.0914 0 365700 -439.0914 -439.0914 3.1149811e-06 2.4472043e-06 3.2596023e-06 3.6381367e-06 -439.0914 0 365800 -439.0914 -439.0914 2.4274048e-09 1.1586293e-10 -3.7604345e-09 1.0926786e-08 -439.0914 0 365900 -439.0914 -439.0914 8.9150572e-09 1.1483696e-08 7.5264366e-09 7.7350394e-09 -439.0914 0 365915 -439.0914 -439.0914 1.8169382e-09 3.1371264e-09 -2.7973621e-09 5.1110504e-09 -439.0914 0 Loop time of 1.08121 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 = -439.088846778 -439.091404751 -439.091404751 Force two-norm initial, final = 0.808125 8.45924e-12 Force max component initial, final = 0.616696 6.29465e-12 Final line search alpha, max atom move = 1 6.29465e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81624 | 0.81624 | 0.81624 | 0.0 | 75.49 Neigh | 0.056099 | 0.056099 | 0.056099 | 0.0 | 5.19 Comm | 0.052339 | 0.052339 | 0.052339 | 0.0 | 4.84 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.03 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.11 Other | | 0.1549 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 365915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365915 -439.12817 -439.12817 -385.23338 -895.87481 285.08839 -544.91374 -439.12817 0 366000 -439.13154 -439.13154 -22.878475 -39.995842 -8.3217445 -20.317839 -439.13154 0 366100 -439.13157 -439.13157 -0.71458274 -0.3333668 -1.3635711 -0.44681036 -439.13157 0 366200 -439.13157 -439.13157 -0.0006499679 0.28381405 -0.44726085 0.1614969 -439.13157 0 366300 -439.13157 -439.13157 0.12154523 0.08207443 0.13210396 0.1504573 -439.13157 0 366400 -439.13157 -439.13157 4.0081755e-05 -0.00014595466 -0.00025481661 0.00052101653 -439.13157 0 366500 -439.13157 -439.13157 0.00043384628 0.00039735958 0.00033872938 0.00056544988 -439.13157 0 366600 -439.13157 -439.13157 2.6410753e-06 3.1068639e-05 -2.7204666e-05 4.0592525e-06 -439.13157 0 366700 -439.13157 -439.13157 1.2548591e-08 5.2694511e-09 4.1657216e-08 -9.2808952e-09 -439.13157 0 366800 -439.13157 -439.13157 4.7042835e-10 -3.8746096e-10 -1.1724765e-09 2.9712225e-09 -439.13157 0 366827 -439.13157 -439.13157 -4.0948981e-10 -5.300936e-10 -4.3541228e-10 -2.6296356e-10 -439.13157 0 Loop time of 0.94284 on 1 procs for 912 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.128173303 -439.131572794 -439.131572794 Force two-norm initial, final = 1.34808 1.19219e-12 Force max component initial, final = 1.10299 6.52989e-13 Final line search alpha, max atom move = 1 6.52989e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78675 | 0.78675 | 0.78675 | 0.0 | 83.44 Neigh | 0.03851 | 0.03851 | 0.03851 | 0.0 | 4.08 Comm | 0.049574 | 0.049574 | 0.049574 | 0.0 | 5.26 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.03 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.11 Other | | 0.0667 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 106 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 : 366827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366827 -439.15881 -439.15881 -274.16216 -911.39165 360.7082 -271.80302 -439.15881 0 366900 -439.16072 -439.16072 -7.1998952 -9.3308008 2.8133737 -15.082259 -439.16072 0 367000 -439.16075 -439.16075 -2.454648 -5.6259793 1.5094698 -3.2474344 -439.16075 0 367100 -439.16075 -439.16075 -0.64224314 0.44436527 0.26184397 -2.6329387 -439.16075 0 367200 -439.16076 -439.16076 -0.81864734 -1.0376868 0.61982094 -2.0380762 -439.16076 0 367300 -439.16076 -439.16076 -0.02727369 -0.040589352 -0.07524498 0.034013262 -439.16076 0 367400 -439.16076 -439.16076 -0.00035182879 -0.00033671242 -0.00011491681 -0.00060385715 -439.16076 0 367500 -439.16076 -439.16076 -6.2716247e-05 7.4802002e-05 -0.00010762554 -0.00015532521 -439.16076 0 367600 -439.16076 -439.16076 6.1081502e-08 9.2380702e-08 5.9597029e-08 3.1266773e-08 -439.16076 0 367699 -439.16076 -439.16076 5.8208277e-08 3.0444661e-08 6.9215034e-08 7.4965136e-08 -439.16076 0 Loop time of 0.932048 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 = -439.158811153 -439.160759426 -439.160759426 Force two-norm initial, final = 1.25717 1.35165e-10 Force max component initial, final = 1.12178 9.22567e-11 Final line search alpha, max atom move = 1 9.22567e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6416 | 0.6416 | 0.6416 | 0.0 | 68.84 Neigh | 0.067966 | 0.067966 | 0.067966 | 0.0 | 7.29 Comm | 0.06771 | 0.06771 | 0.06771 | 0.0 | 7.26 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.04 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.11 Other | | 0.1535 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 143 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 : 367699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367699 -439.16549 -439.16549 -6.0825 -614.3569 449.10396 147.00544 -439.16549 0 367700 -439.16599 -439.16599 41.689256 -21.985843 131.77534 15.27827 -439.16599 0 367800 -439.16665 -439.16665 -0.44431615 -1.7324067 -2.2418767 2.6413349 -439.16665 0 367900 -439.16665 -439.16665 7.6324495 4.3625396 9.5108201 9.0239888 -439.16665 0 368000 -439.16666 -439.16666 3.6065698 2.7839623 2.6366049 5.399142 -439.16666 0 368100 -439.16666 -439.16666 0.15625852 0.064769452 0.20090776 0.20309836 -439.16666 0 368200 -439.16666 -439.16666 0.025511961 0.023194833 -0.0081949372 0.061535988 -439.16666 0 368300 -439.16666 -439.16666 0.14881822 0.18596909 0.13020665 0.13027892 -439.16666 0 368400 -439.16666 -439.16666 0.0035512089 0.00043279769 -0.002906017 0.013126846 -439.16666 0 368500 -439.16666 -439.16666 0.0059034547 0.0058566909 0.0046983793 0.0071552939 -439.16666 0 368567 -439.16666 -439.16666 -0.001810356 -0.0027580375 -0.0015009039 -0.0011721266 -439.16666 0 Loop time of 0.536618 on 1 procs for 868 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 = -439.165491312 -439.166657325 -439.166657325 Force two-norm initial, final = 0.958925 4.13046e-06 Force max component initial, final = 0.756047 3.39696e-06 Final line search alpha, max atom move = 1 3.39696e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40033 | 0.40033 | 0.40033 | 0.0 | 74.60 Neigh | 0.021836 | 0.021836 | 0.021836 | 0.0 | 4.07 Comm | 0.04354 | 0.04354 | 0.04354 | 0.0 | 8.11 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.06 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.15 Other | | 0.06979 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 368567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368567 -439.14658 -439.14658 281.72866 -210.32958 547.63876 507.87681 -439.14658 0 368600 -439.14906 -439.14906 -114.85826 -128.50431 -115.8302 -100.24028 -439.14906 0 368700 -439.14922 -439.14922 -1.735937 -4.0488436 -3.6455959 2.4866285 -439.14922 0 368800 -439.14923 -439.14923 -1.9951406 -2.4209581 0.029220356 -3.5936841 -439.14923 0 368900 -439.14924 -439.14924 -0.07053247 -0.024800353 -0.0080559171 -0.17874114 -439.14924 0 369000 -439.14924 -439.14924 -0.00041299362 0.0057614435 0.0028562161 -0.0098566405 -439.14924 0 369100 -439.14924 -439.14924 -0.0015508116 -0.00076961462 -0.0019885639 -0.0018942563 -439.14924 0 369170 -439.14924 -439.14924 -5.8823024e-05 -5.9034636e-05 -6.042998e-05 -5.7004455e-05 -439.14924 0 Loop time of 0.393104 on 1 procs for 603 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 = -439.146581928 -439.14923531 -439.14923531 Force two-norm initial, final = 0.973158 1.33968e-07 Force max component initial, final = 0.673952 7.43412e-08 Final line search alpha, max atom move = 1 7.43412e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31025 | 0.31025 | 0.31025 | 0.0 | 78.92 Neigh | 0.031538 | 0.031538 | 0.031538 | 0.0 | 8.02 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 3.55 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.05 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.16 Other | | 0.03658 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 369170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369170 -439.09725 -439.09725 413.87365 309.2771 302.64289 629.70095 -439.09725 0 369200 -439.09988 -439.09988 22.49584 -21.588866 -11.706261 100.78265 -439.09988 0 369300 -439.10014 -439.10014 2.5267376 7.0739691 4.0684668 -3.562223 -439.10014 0 369400 -439.10017 -439.10017 -0.55542293 0.86158731 -2.0223814 -0.50547471 -439.10017 0 369500 -439.10017 -439.10017 -0.26169195 -0.46037747 -0.36959776 0.044899381 -439.10017 0 369600 -439.10017 -439.10017 0.046380743 0.090930883 0.091132657 -0.042921312 -439.10017 0 369700 -439.10017 -439.10017 -0.0048916143 -0.014554292 0.025670977 -0.025791528 -439.10017 0 369800 -439.10017 -439.10017 -0.0085235901 0.0007885056 -0.0082573325 -0.018101943 -439.10017 0 369900 -439.10017 -439.10017 -4.3086694e-05 2.4599139e-05 -8.0537945e-05 -7.3321274e-05 -439.10017 0 370000 -439.10017 -439.10017 9.6346103e-08 6.411323e-08 1.1329797e-07 1.1162711e-07 -439.10017 0 370100 -439.10017 -439.10017 -1.1514225e-09 -1.0654915e-08 -5.0330567e-09 1.2233705e-08 -439.10017 0 370105 -439.10017 -439.10017 3.5213448e-09 2.2468235e-09 7.3099675e-09 1.0072435e-09 -439.10017 0 Loop time of 0.486064 on 1 procs for 935 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.097249112 -439.100174527 -439.100174527 Force two-norm initial, final = 0.961039 1.02161e-11 Force max component initial, final = 0.775095 8.99929e-12 Final line search alpha, max atom move = 1 8.99929e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33759 | 0.33759 | 0.33759 | 0.0 | 69.45 Neigh | 0.054353 | 0.054353 | 0.054353 | 0.0 | 11.18 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 4.11 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.08 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.17 Other | | 0.07296 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 146 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 : 370105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370105 -439.06072 -439.06072 454.3484 116.26156 511.90512 734.87851 -439.06072 0 370200 -439.06489 -439.06489 -41.113379 -16.686759 -58.518949 -48.134431 -439.06489 0 370300 -439.06498 -439.06498 -0.89698988 13.458828 -8.4888217 -7.6609756 -439.06498 0 370400 -439.065 -439.065 -2.9051701 -1.418416 -3.1731445 -4.1239498 -439.065 0 370500 -439.065 -439.065 0.0071915311 0.064079809 0.22604907 -0.26855428 -439.065 0 370600 -439.065 -439.065 0.079557972 0.10187967 0.079166188 0.057628054 -439.065 0 370700 -439.065 -439.065 -0.0045303966 0.0067741455 0.00035335422 -0.020718689 -439.065 0 370800 -439.065 -439.065 0.0012693308 -0.0063682661 -0.001284824 0.011461083 -439.065 0 370900 -439.065 -439.065 -1.3303276e-06 1.7946181e-05 -1.9856103e-05 -2.0810611e-06 -439.065 0 370995 -439.065 -439.065 1.6725939e-08 5.6002852e-08 1.4997791e-07 -1.5580295e-07 -439.065 0 Loop time of 0.588381 on 1 procs for 890 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 = -439.060720919 -439.065001949 -439.065001949 Force two-norm initial, final = 1.13799 5.63215e-10 Force max component initial, final = 0.904811 1.91842e-10 Final line search alpha, max atom move = 1 1.91842e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40776 | 0.40776 | 0.40776 | 0.0 | 69.30 Neigh | 0.040651 | 0.040651 | 0.040651 | 0.0 | 6.91 Comm | 0.046596 | 0.046596 | 0.046596 | 0.0 | 7.92 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.05 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.15 Other | | 0.09221 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 370995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370995 -439.01469 -439.01469 379.82985 118.86638 335.77915 684.84401 -439.01469 0 371000 -439.01528 -439.01528 269.48146 84.683896 -92.097759 815.85823 -439.01528 0 371100 -439.01815 -439.01815 -16.309414 -19.153673 -15.863105 -13.911462 -439.01815 0 371200 -439.01818 -439.01818 -2.5576067 0.72147367 -4.2018618 -4.1924321 -439.01818 0 371300 -439.01819 -439.01819 0.045195628 -0.16159176 0.081212125 0.21596652 -439.01819 0 371400 -439.01819 -439.01819 0.13767499 0.1297156 0.058723984 0.2245854 -439.01819 0 371500 -439.01819 -439.01819 0.085755011 0.042830119 -0.015694 0.23012891 -439.01819 0 371503 -439.01819 -439.01819 -0.016689355 0.023470424 -0.012937656 -0.060600833 -439.01819 0 Loop time of 0.381116 on 1 procs for 508 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 = -439.014687633 -439.018187441 -439.018187441 Force two-norm initial, final = 0.975764 0.000101184 Force max component initial, final = 0.843483 7.46372e-05 Final line search alpha, max atom move = 1 7.46372e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27368 | 0.27368 | 0.27368 | 0.0 | 71.81 Neigh | 0.034955 | 0.034955 | 0.034955 | 0.0 | 9.17 Comm | 0.039037 | 0.039037 | 0.039037 | 0.0 | 10.24 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.05 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.03279 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 371503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371503 -438.96155 -438.96155 82.862418 -163.73941 3.9643031 408.36237 -438.96155 0 371600 -438.96288 -438.96288 -15.507602 -11.285112 -28.138217 -7.0994774 -438.96288 0 371700 -438.9629 -438.9629 8.1864822 10.411935 2.7260742 11.421437 -438.9629 0 371800 -438.9629 -438.9629 -0.84061684 -0.79202979 -0.8315143 -0.89830642 -438.9629 0 371900 -438.9629 -438.9629 0.10890499 0.16940944 0.12627838 0.031027137 -438.9629 0 372000 -438.9629 -438.9629 0.1127066 0.083433405 0.072008298 0.18267808 -438.9629 0 372100 -438.9629 -438.9629 0.031397221 0.027613112 0.026314662 0.040263889 -438.9629 0 372200 -438.9629 -438.9629 0.05664269 0.044660936 0.051570092 0.073697043 -438.9629 0 372280 -438.9629 -438.9629 0.00025566896 0.0013580102 -0.0038046919 0.0032136886 -438.9629 0 Loop time of 0.38344 on 1 procs for 777 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 = -438.961549057 -438.962904896 -438.962904896 Force two-norm initial, final = 0.557878 7.89125e-06 Force max component initial, final = 0.50309 4.68767e-06 Final line search alpha, max atom move = 1 4.68767e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28116 | 0.28116 | 0.28116 | 0.0 | 73.33 Neigh | 0.035392 | 0.035392 | 0.035392 | 0.0 | 9.23 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 4.64 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.06 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.21 Other | | 0.04802 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 134 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 : 372280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372280 -438.90639 -438.90639 -161.29935 -404.67176 -241.9785 162.75221 -438.90639 0 372300 -438.90664 -438.90664 -42.304951 -57.360348 -19.435603 -50.118902 -438.90664 0 372400 -438.90666 -438.90666 -0.29630241 -0.10762395 -0.16113058 -0.62015271 -438.90666 0 372500 -438.90667 -438.90667 0.37561775 1.0118402 0.53911865 -0.42410563 -438.90667 0 372600 -438.90667 -438.90667 -0.49911985 -0.055155773 -1.2920867 -0.15011704 -438.90667 0 372700 -438.90667 -438.90667 0.021435486 -0.0072057759 0.016375214 0.05513702 -438.90667 0 372800 -438.90667 -438.90667 0.2425227 0.24039714 0.24007447 0.2470965 -438.90667 0 372900 -438.90667 -438.90667 -0.037641954 -0.039732648 -0.044801801 -0.028391414 -438.90667 0 372993 -438.90667 -438.90667 0.0029301677 -0.0032512087 0.0030616829 0.0089800289 -438.90667 0 Loop time of 0.340215 on 1 procs for 713 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 = -438.906391824 -438.906666546 -438.906666546 Force two-norm initial, final = 0.616238 1.82736e-05 Force max component initial, final = 0.498579 1.106e-05 Final line search alpha, max atom move = 1 1.106e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26286 | 0.26286 | 0.26286 | 0.0 | 77.26 Neigh | 0.014516 | 0.014516 | 0.014516 | 0.0 | 4.27 Comm | 0.014556 | 0.014556 | 0.014556 | 0.0 | 4.28 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.08 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.19 Other | | 0.04734 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 372993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372993 -438.85649 -438.85649 -222.15926 -442.18423 -295.77154 71.477997 -438.85649 0 373000 -438.85659 -438.85659 -5.2533513 12.335216 -17.512512 -10.582759 -438.85659 0 373100 -438.8566 -438.8566 0.4267863 0.2697733 0.86189739 0.1486882 -438.8566 0 373200 -438.8566 -438.8566 0.1184521 0.17862269 0.13496932 0.041764305 -438.8566 0 373300 -438.8566 -438.8566 0.0025364454 -0.0019875644 0.0023905951 0.0072063055 -438.8566 0 373400 -438.8566 -438.8566 -0.00011439687 -0.00053583477 0.00028300857 -9.0364407e-05 -438.8566 0 373500 -438.8566 -438.8566 -7.9151356e-07 -7.7578359e-07 -7.3059169e-07 -8.681654e-07 -438.8566 0 373600 -438.8566 -438.8566 -6.1494443e-09 -1.8820711e-08 -1.2735719e-08 1.3108097e-08 -438.8566 0 373684 -438.8566 -438.8566 1.1970298e-10 1.4723552e-09 -1.889547e-09 7.7630071e-10 -438.8566 0 Loop time of 0.323141 on 1 procs for 691 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 = -438.856490275 -438.856601791 -438.856601791 Force two-norm initial, final = 0.661324 3.31655e-12 Force max component initial, final = 0.544747 2.32776e-12 Final line search alpha, max atom move = 1 2.32776e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25817 | 0.25817 | 0.25817 | 0.0 | 79.89 Neigh | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.80 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 4.27 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.08 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.21 Other | | 0.04764 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 373684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373684 -438.81666 -438.81666 -165.15919 -335.25699 -234.66647 74.445886 -438.81666 0 373700 -438.81673 -438.81673 4.1060109 6.1325753 -1.5889863 7.7744438 -438.81673 0 373800 -438.81674 -438.81674 0.75437164 0.30844479 0.72424672 1.2304234 -438.81674 0 373900 -438.81674 -438.81674 0.020900676 0.088957772 -0.065267427 0.039011682 -438.81674 0 374000 -438.81674 -438.81674 -0.082761447 -0.069168965 -0.068535769 -0.11057961 -438.81674 0 374100 -438.81674 -438.81674 -5.9024273e-05 -2.9851736e-05 -4.423933e-05 -0.00010298175 -438.81674 0 374200 -438.81674 -438.81674 -1.7386822e-08 -1.8957021e-07 5.4548383e-08 8.2861363e-08 -438.81674 0 374300 -438.81674 -438.81674 -2.793588e-08 -2.5737365e-08 -3.0251021e-08 -2.7819254e-08 -438.81674 0 374400 -438.81674 -438.81674 -6.0773359e-09 -7.3387267e-09 -7.2353412e-09 -3.6579399e-09 -438.81674 0 Loop time of 0.470147 on 1 procs for 716 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.816662044 -438.816736036 -438.816736036 Force two-norm initial, final = 0.512442 1.43184e-11 Force max component initial, final = 0.412964 9.04058e-12 Final line search alpha, max atom move = 1 9.04058e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36561 | 0.36561 | 0.36561 | 0.0 | 77.76 Neigh | 0.0047913 | 0.0047913 | 0.0047913 | 0.0 | 1.02 Comm | 0.024257 | 0.024257 | 0.024257 | 0.0 | 5.16 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.05 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.14 Other | | 0.07458 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 374400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374400 -438.79005 -438.79005 -102.48011 -209.61297 -162.62236 64.794998 -438.79005 0 374500 -438.79009 -438.79009 -1.1211905 -1.745897 -0.13676866 -1.4809058 -438.79009 0 374600 -438.79009 -438.79009 0.1536711 0.10142822 0.053519597 0.30606548 -438.79009 0 374700 -438.79009 -438.79009 -0.084308679 -0.10953022 -0.09207288 -0.051322933 -438.79009 0 374800 -438.79009 -438.79009 -0.02207265 -0.00034430174 -0.012766092 -0.053107556 -438.79009 0 374900 -438.79009 -438.79009 -0.038543021 -0.041101559 -0.05071116 -0.023816346 -438.79009 0 375000 -438.79009 -438.79009 -0.011086574 -0.034054717 -0.0012567498 0.0020517456 -438.79009 0 375086 -438.79009 -438.79009 -0.0063754383 -0.010348172 0.00072954067 -0.0095076839 -438.79009 0 Loop time of 0.318896 on 1 procs for 686 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 = -438.790047195 -438.790085613 -438.790085613 Force two-norm initial, final = 0.336514 1.83226e-05 Force max component initial, final = 0.258173 1.27461e-05 Final line search alpha, max atom move = 1 1.27461e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25627 | 0.25627 | 0.25627 | 0.0 | 80.36 Neigh | 0.0061345 | 0.0061345 | 0.0061345 | 0.0 | 1.92 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 4.04 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.08 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.24 Other | | 0.0426 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 375086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375086 -438.7792 -438.7792 -39.762025 -81.492095 -71.404625 33.610646 -438.7792 0 375100 -438.77921 -438.77921 6.2046447 7.9224068 7.5137571 3.17777 -438.77921 0 375200 -438.77921 -438.77921 -0.075126792 -0.98265066 -0.25767418 1.0149445 -438.77921 0 375300 -438.77921 -438.77921 0.1950835 0.23564596 0.23703664 0.1125679 -438.77921 0 375400 -438.77921 -438.77921 0.068280275 0.10604547 0.091681189 0.0071141715 -438.77921 0 375500 -438.77921 -438.77921 -0.0045384068 -0.0048028599 0.017138962 -0.025951323 -438.77921 0 375600 -438.77921 -438.77921 -0.00081574428 -0.00062225006 -0.00093169792 -0.00089328486 -438.77921 0 375608 -438.77921 -438.77921 -0.0059056451 -0.0057145697 -0.0074235913 -0.0045787745 -438.77921 0 Loop time of 0.24796 on 1 procs for 522 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 = -438.779200269 -438.779210327 -438.779210327 Force two-norm initial, final = 0.139897 1.28625e-05 Force max component initial, final = 0.100365 9.14298e-06 Final line search alpha, max atom move = 1 9.14298e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20253 | 0.20253 | 0.20253 | 0.0 | 81.68 Neigh | 0.0030701 | 0.0030701 | 0.0030701 | 0.0 | 1.24 Comm | 0.0097125 | 0.0097125 | 0.0097125 | 0.0 | 3.92 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.09 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.22 Other | | 0.03188 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 375608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375608 -438.78513 -438.78513 25.790938 44.359594 40.117991 -7.1047721 -438.78513 0 375700 -438.78513 -438.78513 -0.063781634 -0.54097937 0.19797912 0.15165534 -438.78513 0 375800 -438.78513 -438.78513 -0.026042123 -0.17979455 -0.0036193001 0.10528748 -438.78513 0 375900 -438.78513 -438.78513 -0.017994252 -0.0017853003 -0.03716414 -0.015033317 -438.78513 0 376000 -438.78513 -438.78513 -5.745164e-07 1.754411e-05 -2.3360408e-05 4.0927482e-06 -438.78513 0 376054 -438.78513 -438.78513 -6.2663707e-08 -7.1193742e-07 5.8871544e-07 -6.4769147e-08 -438.78513 0 Loop time of 0.207768 on 1 procs for 446 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 = -438.785132323 -438.785134908 -438.785134908 Force two-norm initial, final = 0.0742993 1.14944e-09 Force max component initial, final = 0.0546316 8.76791e-10 Final line search alpha, max atom move = 1 8.76791e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16837 | 0.16837 | 0.16837 | 0.0 | 81.04 Neigh | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 1.06 Comm | 0.0099835 | 0.0099835 | 0.0099835 | 0.0 | 4.81 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.05 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.20 Other | | 0.02669 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 376054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376054 -438.80724 -438.80724 89.954461 171.74958 137.73107 -39.61727 -438.80724 0 376100 -438.80726 -438.80726 -0.10708177 -0.5507327 -0.16484733 0.39433474 -438.80726 0 376200 -438.80727 -438.80727 0.26008024 0.077773396 0.28050463 0.42196268 -438.80727 0 376300 -438.80727 -438.80727 0.032397063 0.0029118994 0.057871327 0.036407963 -438.80727 0 376400 -438.80727 -438.80727 0.036566448 0.05358925 -0.016907319 0.073017414 -438.80727 0 376426 -438.80727 -438.80727 0.031931092 0.038442128 0.052644679 0.0047064696 -438.80727 0 Loop time of 0.193088 on 1 procs for 372 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 = -438.80724391 -438.807265184 -438.807265184 Force two-norm initial, final = 0.275581 8.34544e-05 Force max component initial, final = 0.211523 6.48353e-05 Final line search alpha, max atom move = 1 6.48353e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15413 | 0.15413 | 0.15413 | 0.0 | 79.82 Neigh | 0.0030634 | 0.0030634 | 0.0030634 | 0.0 | 1.59 Comm | 0.0076067 | 0.0076067 | 0.0076067 | 0.0 | 3.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.07 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.22 Other | | 0.02774 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 376426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376426 -438.84339 -438.84339 155.34196 298.19222 213.71624 -45.882575 -438.84339 0 376500 -438.84344 -438.84344 3.1290291 1.6490675 4.8750332 2.8629867 -438.84344 0 376600 -438.84344 -438.84344 -0.014685437 -0.077974084 0.13423731 -0.10031954 -438.84344 0 376700 -438.84344 -438.84344 0.049323603 0.17984015 0.025676018 -0.057545354 -438.84344 0 376800 -438.84344 -438.84344 0.029942282 -0.0062248301 0.018338683 0.077712994 -438.84344 0 376900 -438.84344 -438.84344 -0.0010919668 -0.0097200209 -0.0044155121 0.010859633 -438.84344 0 377000 -438.84344 -438.84344 -1.4318903e-06 2.2450528e-06 -7.3259319e-06 7.8520827e-07 -438.84344 0 377096 -438.84344 -438.84344 6.8172912e-08 1.3386333e-07 1.9256862e-07 -1.2191321e-07 -438.84344 0 Loop time of 0.412841 on 1 procs for 670 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.843392332 -438.84344245 -438.84344245 Force two-norm initial, final = 0.455426 3.29864e-10 Force max component initial, final = 0.367267 2.37178e-10 Final line search alpha, max atom move = 1 2.37178e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33908 | 0.33908 | 0.33908 | 0.0 | 82.13 Neigh | 0.0038321 | 0.0038321 | 0.0038321 | 0.0 | 0.93 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.27 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.05 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.15 Other | | 0.05561 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 377096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377096 -438.89049 -438.89049 219.73814 414.42357 280.63692 -35.846076 -438.89049 0 377100 -438.89057 -438.89057 5.8453952 14.098192 0.25984826 3.1781452 -438.89057 0 377200 -438.89057 -438.89057 -0.0031079977 -0.019280618 0.014453501 -0.0044968757 -438.89057 0 377300 -438.89057 -438.89057 0.54395126 0.35481892 0.75879595 0.51823891 -438.89057 0 377400 -438.89057 -438.89057 0.026404887 0.01326203 0.03794006 0.02801257 -438.89057 0 377500 -438.89057 -438.89057 -0.00038607847 -0.0004079122 -0.00037391316 -0.00037641006 -438.89057 0 377553 -438.89057 -438.89057 4.7966543e-06 4.7791088e-06 3.9187383e-06 5.6921157e-06 -438.89057 0 Loop time of 0.259585 on 1 procs for 457 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.890485614 -438.890570713 -438.890570713 Force two-norm initial, final = 0.61812 1.13523e-08 Force max component initial, final = 0.51047 7.01364e-09 Final line search alpha, max atom move = 1 7.01364e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2135 | 0.2135 | 0.2135 | 0.0 | 82.25 Neigh | 0.0062175 | 0.0062175 | 0.0062175 | 0.0 | 2.40 Comm | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 3.63 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.07 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.15 Other | | 0.02989 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 377553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377553 -438.94517 -438.94517 208.75747 429.37341 277.77068 -80.871672 -438.94517 0 377600 -438.9453 -438.9453 -1.0510793 -3.3288958 0.39758016 -0.22192231 -438.9453 0 377700 -438.9453 -438.9453 0.065871993 3.6068464 -0.28963605 -3.1195944 -438.9453 0 377800 -438.9453 -438.9453 0.1044114 0.17413998 0.049204408 0.089889819 -438.9453 0 377900 -438.9453 -438.9453 0.12053278 0.21092666 0.016282644 0.13438903 -438.9453 0 378000 -438.9453 -438.9453 -1.527932e-05 -0.00021546579 0.00066279669 -0.00049316886 -438.9453 0 378100 -438.9453 -438.9453 -3.533351e-07 -7.7906833e-07 4.551526e-07 -7.3608958e-07 -438.9453 0 378200 -438.9453 -438.9453 1.8317406e-08 5.4287227e-08 -1.145458e-07 1.1521079e-07 -438.9453 0 378263 -438.9453 -438.9453 8.5263175e-10 -2.7832474e-08 2.8295576e-08 2.0947927e-09 -438.9453 0 Loop time of 0.365265 on 1 procs for 710 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 = -438.945173522 -438.945304496 -438.945304496 Force two-norm initial, final = 0.63815 5.71355e-11 Force max component initial, final = 0.528954 3.4859e-11 Final line search alpha, max atom move = 1 3.4859e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2908 | 0.2908 | 0.2908 | 0.0 | 79.61 Neigh | 0.014 | 0.014 | 0.014 | 0.0 | 3.83 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 4.01 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.05 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.19 Other | | 0.04494 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 378263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378263 -439.00033 -439.00033 14.828137 227.29405 89.074436 -271.88407 -439.00033 0 378300 -439.00098 -439.00098 -9.9060083 8.9115976 -29.237448 -9.3921744 -439.00098 0 378400 -439.00103 -439.00103 -0.6547572 -2.510099 -0.71235931 1.2581867 -439.00103 0 378500 -439.00104 -439.00104 -1.4415764 -2.272073 -4.6373093 2.5846533 -439.00104 0 378600 -439.00104 -439.00104 -0.17441157 -0.19339604 -0.21301801 -0.11682066 -439.00104 0 378700 -439.00104 -439.00104 -0.1820015 -0.2219448 -0.185038 -0.13902169 -439.00104 0 378757 -439.00104 -439.00104 0.070044293 0.028914101 0.086567022 0.094651757 -439.00104 0 Loop time of 0.572131 on 1 procs for 494 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 = -439.000326322 -439.001042583 -439.001042583 Force two-norm initial, final = 0.459838 0.000173635 Force max component initial, final = 0.334981 0.000116645 Final line search alpha, max atom move = 1 0.000116645 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44378 | 0.44378 | 0.44378 | 0.0 | 77.57 Neigh | 0.04455 | 0.04455 | 0.04455 | 0.0 | 7.79 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 3.17 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.06495 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 120 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 : 378757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378757 -439.04702 -439.04702 -277.415 -79.538401 -225.11676 -527.58984 -439.04702 0 378800 -439.04908 -439.04908 -11.169287 -8.1195418 -8.325168 -17.063152 -439.04908 0 378900 -439.04923 -439.04923 7.1545509 -27.309449 19.679512 29.09359 -439.04923 0 379000 -439.04924 -439.04924 -1.0655525 -0.87915577 -1.7882691 -0.52923276 -439.04924 0 379100 -439.04924 -439.04924 -0.29609967 -0.54296641 0.020222021 -0.36555462 -439.04924 0 379200 -439.04924 -439.04924 0.083665104 0.18590595 -0.046818607 0.11190797 -439.04924 0 379300 -439.04924 -439.04924 0.00094260348 0.0026548796 0.0044275181 -0.0042545873 -439.04924 0 379400 -439.04924 -439.04924 0.00089528124 0.0055744114 -0.0050411373 0.0021525697 -439.04924 0 379487 -439.04924 -439.04924 2.2686787e-05 -4.1758784e-06 3.2494201e-05 3.9742039e-05 -439.04924 0 Loop time of 0.515639 on 1 procs for 730 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 = -439.047021973 -439.049238982 -439.049238982 Force two-norm initial, final = 0.733089 8.83e-07 Force max component initial, final = 0.65003 2.06479e-07 Final line search alpha, max atom move = 1 2.06479e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35863 | 0.35863 | 0.35863 | 0.0 | 69.55 Neigh | 0.07586 | 0.07586 | 0.07586 | 0.0 | 14.71 Comm | 0.023176 | 0.023176 | 0.023176 | 0.0 | 4.49 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.06 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.16 Other | | 0.05684 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 149 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 : 379487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379487 -439.08239 -439.08239 -417.03072 -160.18284 -454.27265 -636.63667 -439.08239 0 379500 -439.08443 -439.08443 -90.895121 -186.04105 -53.197141 -33.447174 -439.08443 0 379600 -439.08568 -439.08568 -6.1840388 0.51961739 -3.2321666 -15.839567 -439.08568 0 379700 -439.0857 -439.0857 -0.12125139 -0.98308101 0.30168541 0.31764142 -439.0857 0 379800 -439.08571 -439.08571 0.15016549 0.12091168 0.52599771 -0.19641291 -439.08571 0 379900 -439.08571 -439.08571 0.11792795 0.11630874 0.092245802 0.14522931 -439.08571 0 380000 -439.08571 -439.08571 0.045889085 0.060898679 -0.052548662 0.12931724 -439.08571 0 380100 -439.08571 -439.08571 0.10496974 0.12816534 0.10666601 0.080077865 -439.08571 0 380200 -439.08571 -439.08571 0.21252654 0.30225174 0.09569407 0.2396338 -439.08571 0 380300 -439.08571 -439.08571 0.00089589602 0.021533224 -0.026207631 0.007362095 -439.08571 0 380400 -439.08571 -439.08571 6.0866835e-05 0.00015952983 -0.00032232641 0.00034539709 -439.08571 0 380500 -439.08571 -439.08571 0.00037223118 0.00047092876 0.00027779968 0.00036796511 -439.08571 0 380600 -439.08571 -439.08571 6.6935851e-07 1.1892057e-06 1.2491461e-07 6.9395523e-07 -439.08571 0 380700 -439.08571 -439.08571 1.0189094e-08 -1.5760555e-08 2.6978536e-08 1.9349302e-08 -439.08571 0 380723 -439.08571 -439.08571 -2.1609533e-09 -4.9991824e-09 2.1124055e-10 -1.6949181e-09 -439.08571 0 Loop time of 1.12004 on 1 procs for 1236 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 = -439.08238672 -439.085705756 -439.085705756 Force two-norm initial, final = 1.00399 6.59005e-12 Force max component initial, final = 0.784233 6.15507e-12 Final line search alpha, max atom move = 1 6.15507e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86651 | 0.86651 | 0.86651 | 0.0 | 77.36 Neigh | 0.053529 | 0.053529 | 0.053529 | 0.0 | 4.78 Comm | 0.043162 | 0.043162 | 0.043162 | 0.0 | 3.85 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.04 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.12 Other | | 0.155 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 380723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380723 -439.10543 -439.10543 -318.47338 78.811738 -502.1858 -532.04608 -439.10543 0 380800 -439.10802 -439.10802 1.9404676 2.1589319 7.6007306 -3.9382598 -439.10802 0 380900 -439.10807 -439.10807 -0.27711087 -0.70502462 -0.78681796 0.66050998 -439.10807 0 381000 -439.10807 -439.10807 3.4448398 4.7279038 3.4446726 2.161943 -439.10807 0 381100 -439.10807 -439.10807 0.044246365 0.099579709 -0.072318807 0.10547819 -439.10807 0 381200 -439.10807 -439.10807 0.12146767 0.13546812 0.26679763 -0.037862752 -439.10807 0 381300 -439.10807 -439.10807 0.083029979 0.045831848 0.16559523 0.037662864 -439.10807 0 381400 -439.10807 -439.10807 0.054476619 0.023771299 0.00080644177 0.13885212 -439.10807 0 381500 -439.10807 -439.10807 0.064242843 -0.0086349768 0.049858563 0.15150494 -439.10807 0 381600 -439.10807 -439.10807 0.0026537424 0.0030688918 0.0033479537 0.0015443816 -439.10807 0 381655 -439.10807 -439.10807 0.00014225595 0.0005075734 -0.00088443032 0.00080362476 -439.10807 0 Loop time of 0.852316 on 1 procs for 932 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 = -439.10542762 -439.108074527 -439.108074527 Force two-norm initial, final = 0.922516 1.66526e-06 Force max component initial, final = 0.6552 1.08945e-06 Final line search alpha, max atom move = 1 1.08945e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65127 | 0.65127 | 0.65127 | 0.0 | 76.41 Neigh | 0.038582 | 0.038582 | 0.038582 | 0.0 | 4.53 Comm | 0.035759 | 0.035759 | 0.035759 | 0.0 | 4.20 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.04 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.12 Other | | 0.1254 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 381655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381655 -439.11079 -439.11079 -80.928823 472.71591 -429.78597 -285.71641 -439.11079 0 381700 -439.112 -439.112 -14.415113 -1.9280259 -23.756366 -17.560947 -439.112 0 381800 -439.11204 -439.11204 11.932427 21.380336 -1.2020019 15.618946 -439.11204 0 381900 -439.11205 -439.11205 -2.3339988 -0.11688354 -5.7505602 -1.1345528 -439.11205 0 382000 -439.11205 -439.11205 0.14765653 0.61446251 -0.11945052 -0.052042409 -439.11205 0 382100 -439.11205 -439.11205 0.025942425 0.023125831 0.033533662 0.021167782 -439.11205 0 382200 -439.11205 -439.11205 4.5888723e-05 -0.0002500082 0.00060369626 -0.00021602189 -439.11205 0 382300 -439.11205 -439.11205 -0.00021990659 -0.00014388714 -0.00023333399 -0.00028249865 -439.11205 0 382400 -439.11205 -439.11205 3.5911402e-06 -6.2661781e-06 -1.1012812e-05 2.8052411e-05 -439.11205 0 382500 -439.11205 -439.11205 7.5216338e-10 3.1801768e-09 -3.5194639e-09 2.5957773e-09 -439.11205 0 382600 -439.11205 -439.11205 -5.9730712e-09 -5.5694847e-09 -7.6585632e-09 -4.6911657e-09 -439.11205 0 382700 -439.11205 -439.11205 -1.3997886e-09 -1.3158317e-09 1.4235912e-09 -4.3071253e-09 -439.11205 0 382762 -439.11205 -439.11205 7.0007301e-10 -4.9751039e-10 -2.4438341e-10 2.8421128e-09 -439.11205 0 Loop time of 0.68849 on 1 procs for 1107 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 = -439.110792169 -439.112049061 -439.112049061 Force two-norm initial, final = 0.86757 3.90717e-12 Force max component initial, final = 0.581995 3.49946e-12 Final line search alpha, max atom move = 1 3.49946e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55393 | 0.55393 | 0.55393 | 0.0 | 80.46 Neigh | 0.030574 | 0.030574 | 0.030574 | 0.0 | 4.44 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.30 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.05 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.16 Other | | 0.07982 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 382762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382762 -439.09487 -439.09487 154.30053 788.03171 -336.47221 11.342094 -439.09487 0 382800 -439.09575 -439.09575 -24.19882 -60.417012 -48.926288 36.746841 -439.09575 0 382900 -439.09577 -439.09577 -0.89983886 0.33059164 -1.9542424 -1.0758658 -439.09577 0 383000 -439.09579 -439.09579 -0.0027047935 -0.068777836 -0.39979974 0.46046319 -439.09579 0 383100 -439.09579 -439.09579 0.19473905 0.16163761 0.21614692 0.20643262 -439.09579 0 383200 -439.09579 -439.09579 -0.11017553 -0.17293242 -0.018220931 -0.13937323 -439.09579 0 383300 -439.09579 -439.09579 -0.015309477 0.012865545 -0.048774778 -0.010019198 -439.09579 0 383400 -439.09579 -439.09579 -0.090213061 0.0035397573 -0.14739112 -0.12678782 -439.09579 0 383500 -439.09579 -439.09579 0.00065065027 0.0019633856 0.0020751804 -0.0020866151 -439.09579 0 383517 -439.09579 -439.09579 -0.00088572191 -0.0032530788 -0.00099329307 0.0015892061 -439.09579 0 Loop time of 0.718938 on 1 procs for 755 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 = -439.094873837 -439.095792694 -439.095792694 Force two-norm initial, final = 1.05665 5.70792e-06 Force max component initial, final = 0.970123 4.00159e-06 Final line search alpha, max atom move = 1 4.00159e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56791 | 0.56791 | 0.56791 | 0.0 | 78.99 Neigh | 0.057335 | 0.057335 | 0.057335 | 0.0 | 7.98 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 2.21 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.04 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.07679 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 383517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383517 -439.06803 -439.06803 245.04943 785.82382 -288.4766 237.80107 -439.06803 0 383600 -439.06937 -439.06937 11.558437 17.214133 -6.253214 23.71439 -439.06937 0 383700 -439.06939 -439.06939 8.6514137 1.2714228 9.856216 14.826602 -439.06939 0 383800 -439.0694 -439.0694 -2.3924889 -2.5717746 -2.9172121 -1.6884802 -439.0694 0 383900 -439.0694 -439.0694 0.092166714 -0.020801359 0.16557179 0.13172971 -439.0694 0 384000 -439.0694 -439.0694 0.0044253337 -0.00090166769 0.0036543227 0.010523346 -439.0694 0 384100 -439.0694 -439.0694 0.016907207 -0.0071803069 0.041736712 0.016165216 -439.0694 0 384200 -439.0694 -439.0694 0.048137554 0.044669688 0.065174205 0.034568768 -439.0694 0 384300 -439.0694 -439.0694 -0.013386858 -0.011674841 -0.012268009 -0.016217724 -439.0694 0 384400 -439.0694 -439.0694 8.5164269e-07 5.3309924e-06 2.5446901e-06 -5.3207544e-06 -439.0694 0 384402 -439.0694 -439.0694 9.279945e-05 8.7960087e-05 6.4220433e-05 0.00012621783 -439.0694 0 Loop time of 0.900294 on 1 procs for 885 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 = -439.068029847 -439.069396493 -439.069396493 Force two-norm initial, final = 1.07554 2.05412e-07 Force max component initial, final = 0.967501 1.5543e-07 Final line search alpha, max atom move = 1 1.5543e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72606 | 0.72606 | 0.72606 | 0.0 | 80.65 Neigh | 0.039434 | 0.039434 | 0.039434 | 0.0 | 4.38 Comm | 0.048478 | 0.048478 | 0.048478 | 0.0 | 5.38 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.04 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.11 Other | | 0.08494 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 384402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384402 -439.04646 -439.04646 129.28702 374.6769 -266.60059 279.78475 -439.04646 0 384500 -439.04753 -439.04753 -23.78895 -9.3545151 -15.826424 -46.185911 -439.04753 0 384600 -439.04755 -439.04755 -11.049213 -21.492356 -9.4237274 -2.2315552 -439.04755 0 384700 -439.04755 -439.04755 0.12236295 -0.1875849 -0.0072350427 0.56190878 -439.04755 0 384800 -439.04755 -439.04755 -0.0017271562 0.0069225368 -0.0099310727 -0.0021729327 -439.04755 0 384874 -439.04755 -439.04755 0.00070307726 0.00090955694 0.0044805882 -0.0032809134 -439.04755 0 Loop time of 0.246339 on 1 procs for 472 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 = -439.046463186 -439.047552758 -439.047552758 Force two-norm initial, final = 0.670461 7.48057e-06 Force max component initial, final = 0.461393 5.52072e-06 Final line search alpha, max atom move = 1 5.52072e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17836 | 0.17836 | 0.17836 | 0.0 | 72.40 Neigh | 0.02908 | 0.02908 | 0.02908 | 0.0 | 11.80 Comm | 0.010675 | 0.010675 | 0.010675 | 0.0 | 4.33 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.06 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.16 Other | | 0.02768 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 384874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384874 -439.02487 -439.02487 -70.405689 -226.00027 -208.61196 223.39516 -439.02487 0 384900 -439.02529 -439.02529 -88.086476 -91.634549 -78.199544 -94.425336 -439.02529 0 385000 -439.02532 -439.02532 -5.9366749 -12.9075 -4.9831801 0.08065591 -439.02532 0 385100 -439.02532 -439.02532 0.70645457 -0.053580868 0.84370458 1.32924 -439.02532 0 385200 -439.02532 -439.02532 -0.003054048 -0.019803787 0.043996476 -0.033354834 -439.02532 0 385300 -439.02532 -439.02532 -1.2032482e-06 0.00021948429 -0.00023106246 7.9684253e-06 -439.02532 0 385400 -439.02532 -439.02532 -1.8779966e-06 -2.9699438e-06 -4.8219807e-07 -2.1818478e-06 -439.02532 0 385425 -439.02532 -439.02532 7.7285374e-08 4.1793569e-08 8.9033673e-08 1.0102888e-07 -439.02532 0 Loop time of 0.470541 on 1 procs for 551 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 = -439.024868094 -439.025323416 -439.025323416 Force two-norm initial, final = 0.47369 2.14749e-10 Force max component initial, final = 0.278341 1.24393e-10 Final line search alpha, max atom move = 1 1.24393e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37041 | 0.37041 | 0.37041 | 0.0 | 78.72 Neigh | 0.021496 | 0.021496 | 0.021496 | 0.0 | 4.57 Comm | 0.015207 | 0.015207 | 0.015207 | 0.0 | 3.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.12 Other | | 0.0627 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 86 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 : 385425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385425 -438.98033 -438.98033 -93.524545 -519.52989 -100.77616 339.73241 -438.98033 0 385500 -438.98136 -438.98136 -2.3938609 -2.7603697 -3.6459749 -0.77523823 -438.98136 0 385600 -438.98139 -438.98139 0.87206095 0.67976672 0.60220979 1.3342063 -438.98139 0 385700 -438.98139 -438.98139 0.8658305 1.6012569 -0.36863328 1.3648678 -438.98139 0 385800 -438.98139 -438.98139 0.022391756 0.44883386 -0.13442626 -0.24723233 -438.98139 0 385900 -438.98139 -438.98139 -0.00039860714 -0.00050919983 -0.00018594554 -0.00050067605 -438.98139 0 386000 -438.98139 -438.98139 -1.3016517e-06 -7.549381e-06 3.2972466e-06 3.4717921e-07 -438.98139 0 386018 -438.98139 -438.98139 -8.814022e-06 -6.4522301e-06 -1.2102766e-05 -7.8870697e-06 -438.98139 0 Loop time of 0.303019 on 1 procs for 593 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 = -438.980334053 -438.981389635 -438.981389635 Force two-norm initial, final = 0.782881 1.95192e-08 Force max component initial, final = 0.639828 1.49025e-08 Final line search alpha, max atom move = 1 1.49025e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22542 | 0.22542 | 0.22542 | 0.0 | 74.39 Neigh | 0.031451 | 0.031451 | 0.031451 | 0.0 | 10.38 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 4.04 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.06 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.18 Other | | 0.03317 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 386018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386018 -438.90462 -438.90462 -14.991831 -519.47345 -53.26939 527.76734 -438.90462 0 386100 -438.90648 -438.90648 -14.841993 -5.9287833 -11.923406 -26.673789 -438.90648 0 386200 -438.90653 -438.90653 0.14411131 0.25446931 0.50756114 -0.32969652 -438.90653 0 386300 -438.90654 -438.90654 0.012518471 0.038555889 0.025846328 -0.026846802 -438.90654 0 386400 -438.90654 -438.90654 -0.045030806 -0.38082844 0.33083602 -0.085099995 -438.90654 0 386500 -438.90654 -438.90654 0.00218557 0.0012453145 0.0028329548 0.0024784406 -438.90654 0 386600 -438.90654 -438.90654 -1.2201229e-05 -3.8775368e-05 8.5485831e-06 -6.376901e-06 -438.90654 0 386700 -438.90654 -438.90654 -6.6783191e-07 -9.6978004e-07 -9.9997826e-07 -3.3737442e-08 -438.90654 0 386800 -438.90654 -438.90654 8.2817336e-10 -2.8358128e-09 -3.418547e-09 8.7388798e-09 -438.90654 0 386883 -438.90654 -438.90654 -9.0008971e-09 -8.6429186e-09 -7.8319504e-09 -1.0527822e-08 -438.90654 0 Loop time of 0.632012 on 1 procs for 865 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.90462381 -438.906535646 -438.906535646 Force two-norm initial, final = 0.928087 1.93694e-11 Force max component initial, final = 0.649933 1.29591e-11 Final line search alpha, max atom move = 1 1.29591e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51668 | 0.51668 | 0.51668 | 0.0 | 81.75 Neigh | 0.026335 | 0.026335 | 0.026335 | 0.0 | 4.17 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 3.54 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.05 Modify | 0.0046022 | 0.0046022 | 0.0046022 | 0.0 | 0.73 Other | | 0.06176 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 386883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386883 -438.81142 -438.81142 -23.817518 -555.43992 -94.239914 578.22728 -438.81142 0 386900 -438.81324 -438.81324 29.945042 -100.6664 70.322374 120.17915 -438.81324 0 387000 -438.8135 -438.8135 7.147401 3.0749702 -5.7687885 24.136021 -438.8135 0 387100 -438.81352 -438.81352 -0.074056484 0.11473522 0.22838512 -0.56528979 -438.81352 0 387200 -438.81352 -438.81352 1.2473339 0.94157856 0.80942092 1.9910023 -438.81352 0 387300 -438.81352 -438.81352 0.2734415 0.39611168 0.32598157 0.098231235 -438.81352 0 387400 -438.81352 -438.81352 0.049685702 0.062594375 0.031048212 0.055414519 -438.81352 0 387500 -438.81352 -438.81352 0.01838705 0.0028003969 0.037600142 0.014760611 -438.81352 0 387600 -438.81352 -438.81352 -0.022615868 -0.058165591 0.014007808 -0.02368982 -438.81352 0 387700 -438.81352 -438.81352 2.7238778e-05 0.0013675764 -0.00034274739 -0.00094311269 -438.81352 0 387800 -438.81352 -438.81352 -1.5025536e-06 -1.4938912e-05 -4.5164795e-06 1.4947731e-05 -438.81352 0 387900 -438.81352 -438.81352 7.5619938e-08 3.7559519e-10 2.3243433e-07 -5.9501143e-09 -438.81352 0 388000 -438.81352 -438.81352 -6.8532573e-09 -6.0362182e-09 -5.7983828e-09 -8.7251709e-09 -438.81352 0 388039 -438.81352 -438.81352 -1.3156742e-08 -2.0277687e-08 -7.8532658e-09 -1.1339273e-08 -438.81352 0 Loop time of 0.67562 on 1 procs for 1156 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 = -438.811423958 -438.813521242 -438.813521242 Force two-norm initial, final = 1.00791 3.04409e-11 Force max component initial, final = 0.712069 2.49857e-11 Final line search alpha, max atom move = 1 2.49857e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52239 | 0.52239 | 0.52239 | 0.0 | 77.32 Neigh | 0.04144 | 0.04144 | 0.04144 | 0.0 | 6.13 Comm | 0.035691 | 0.035691 | 0.035691 | 0.0 | 5.28 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.07 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.16 Other | | 0.0746 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 160 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 : 388039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388039 -438.71943 -438.71943 -53.700021 -585.34538 -132.54241 556.78773 -438.71943 0 388100 -438.72119 -438.72119 8.8511675 -0.48405184 35.105483 -8.0679284 -438.72119 0 388200 -438.72125 -438.72125 -1.1213339 -2.1915881 -2.0968204 0.92440669 -438.72125 0 388300 -438.72125 -438.72125 -0.09620333 0.02158367 -0.064542322 -0.24565134 -438.72125 0 388400 -438.72125 -438.72125 0.061111337 -0.20217677 0.45535247 -0.069841694 -438.72125 0 388500 -438.72125 -438.72125 0.37885044 0.31757901 0.74376278 0.07520955 -438.72125 0 388600 -438.72125 -438.72125 0.023391348 0.054851338 0.058792726 -0.043470018 -438.72125 0 388700 -438.72125 -438.72125 0.039941876 0.069283355 0.013681416 0.036860857 -438.72125 0 388800 -438.72125 -438.72125 0.00045812047 0.0005334992 0.00046160917 0.00037925304 -438.72125 0 388841 -438.72125 -438.72125 -1.1120414e-06 -7.306005e-07 -1.3063804e-05 1.045828e-05 -438.72125 0 Loop time of 0.894658 on 1 procs for 802 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.719434887 -438.721254394 -438.721254394 Force two-norm initial, final = 1.01951 2.67761e-08 Force max component initial, final = 0.72084 1.60863e-08 Final line search alpha, max atom move = 1 1.60863e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68056 | 0.68056 | 0.68056 | 0.0 | 76.07 Neigh | 0.060414 | 0.060414 | 0.060414 | 0.0 | 6.75 Comm | 0.028038 | 0.028038 | 0.028038 | 0.0 | 3.13 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.03 Modify | 0.0055943 | 0.0055943 | 0.0055943 | 0.0 | 0.63 Other | | 0.1198 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 388841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388841 -438.63869 -438.63869 -2.6921159 -481.51376 -101.50283 574.94025 -438.63869 0 388900 -438.64034 -438.64034 1.4859358 -1.3957566 -2.618768 8.4723321 -438.64034 0 389000 -438.64044 -438.64044 -18.740625 -26.552905 -22.692103 -6.9768656 -438.64044 0 389100 -438.64045 -438.64045 0.56167236 1.0177618 1.5254438 -0.85818858 -438.64045 0 389200 -438.64045 -438.64045 -0.013097341 -0.024165776 0.02784252 -0.042968768 -438.64045 0 389300 -438.64045 -438.64045 -0.055112981 -0.07227407 -0.0014493191 -0.091615553 -438.64045 0 389400 -438.64045 -438.64045 -0.00066422751 -0.0016682246 -0.0025068331 0.0021823752 -438.64045 0 389430 -438.64045 -438.64045 -0.0011900523 -0.0042871641 -0.0035217734 0.0042387806 -438.64045 0 Loop time of 0.344741 on 1 procs for 589 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 = -438.638689605 -438.64044734 -438.64044734 Force two-norm initial, final = 0.944989 8.89044e-06 Force max component initial, final = 0.708024 5.28209e-06 Final line search alpha, max atom move = 1 5.28209e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25739 | 0.25739 | 0.25739 | 0.0 | 74.66 Neigh | 0.027886 | 0.027886 | 0.027886 | 0.0 | 8.09 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 4.26 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.06 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.21 Other | | 0.04385 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 389430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389430 -438.57116 -438.57116 73.526744 -331.37686 -41.292512 593.24961 -438.57116 0 389500 -438.57287 -438.57287 -3.1685905 -2.2394887 -0.022293361 -7.2439895 -438.57287 0 389600 -438.57292 -438.57292 6.3135355 13.084863 0.74165026 5.1140931 -438.57292 0 389700 -438.57292 -438.57292 -0.886719 -1.1757756 -0.23029082 -1.2540905 -438.57292 0 389800 -438.57292 -438.57292 -0.034064802 1.6861055 -0.6543361 -1.1339638 -438.57292 0 389900 -438.57292 -438.57292 0.34772373 0.55513752 -0.10792204 0.59595572 -438.57292 0 390000 -438.57292 -438.57292 0.045254475 -0.022993118 0.068775777 0.089980767 -438.57292 0 390100 -438.57292 -438.57292 0.025892744 -0.060349263 0.040973944 0.09705355 -438.57292 0 390200 -438.57292 -438.57292 0.0014661447 0.0013774882 -0.0030447129 0.0060656587 -438.57292 0 390300 -438.57292 -438.57292 0.0010493825 0.0055259586 0.0017481821 -0.0041259932 -438.57292 0 390400 -438.57292 -438.57292 -0.00026151658 -0.0010463004 -0.0015101299 0.0017718805 -438.57292 0 390500 -438.57292 -438.57292 -1.1738225e-06 -1.2176243e-05 -1.4339246e-05 2.2994021e-05 -438.57292 0 390569 -438.57292 -438.57292 5.1291159e-07 8.8101313e-07 1.9458076e-07 4.6314089e-07 -438.57292 0 Loop time of 0.966972 on 1 procs for 1139 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 = -438.571159886 -438.57291848 -438.57291848 Force two-norm initial, final = 0.854247 1.25323e-09 Force max component initial, final = 0.73059 1.08542e-09 Final line search alpha, max atom move = 1 1.08542e-09 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71682 | 0.71682 | 0.71682 | 0.0 | 74.13 Neigh | 0.10764 | 0.10764 | 0.10764 | 0.0 | 11.13 Comm | 0.046126 | 0.046126 | 0.046126 | 0.0 | 4.77 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.04 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.14 Other | | 0.0946 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 124 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 : 390569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390569 -438.51748 -438.51748 104.04899 -224.54133 -10.300914 546.98922 -438.51748 0 390600 -438.51884 -438.51884 49.262832 67.486508 33.481256 46.82073 -438.51884 0 390700 -438.51892 -438.51892 -6.2019661 12.585109 -19.713641 -11.477366 -438.51892 0 390800 -438.51893 -438.51893 1.5595596 -0.086743137 2.7527656 2.0126562 -438.51893 0 390900 -438.51893 -438.51893 -0.10651226 -0.16562689 0.0048479688 -0.15875785 -438.51893 0 391000 -438.51893 -438.51893 0.00016076711 -0.00012152026 -0.00050000253 0.0011038241 -438.51893 0 391100 -438.51893 -438.51893 8.026093e-08 2.9755931e-07 2.777608e-07 -3.3453732e-07 -438.51893 0 391140 -438.51893 -438.51893 -1.9911829e-08 -1.408378e-09 4.3698343e-09 -6.2696942e-08 -438.51893 0 Loop time of 0.389405 on 1 procs for 571 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 = -438.517475639 -438.518934704 -438.518934704 Force two-norm initial, final = 0.744123 7.75525e-11 Force max component initial, final = 0.673669 7.7202e-11 Final line search alpha, max atom move = 1 7.7202e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27271 | 0.27271 | 0.27271 | 0.0 | 70.03 Neigh | 0.038931 | 0.038931 | 0.038931 | 0.0 | 10.00 Comm | 0.017415 | 0.017415 | 0.017415 | 0.0 | 4.47 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.18 Other | | 0.05946 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 121 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 : 391140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391140 -438.4782 -438.4782 97.889951 -149.80794 -4.2594534 447.73725 -438.4782 0 391200 -438.47913 -438.47913 -3.4309349 -4.5833167 -1.1375773 -4.5719108 -438.47913 0 391300 -438.47917 -438.47917 -1.4389584 5.5208436 -14.064971 4.2272528 -438.47917 0 391400 -438.47917 -438.47917 2.0529 1.6712026 1.7401888 2.7473085 -438.47917 0 391500 -438.47917 -438.47917 0.0092102386 0.027351304 -0.025986651 0.026266063 -438.47917 0 391600 -438.47917 -438.47917 0.35057118 0.28065226 -0.058919169 0.82998045 -438.47917 0 391700 -438.47917 -438.47917 0.076024864 0.048459598 0.18466879 -0.0050537938 -438.47917 0 391800 -438.47917 -438.47917 0.028799494 0.061443008 -0.01280449 0.037759965 -438.47917 0 391863 -438.47917 -438.47917 -0.012669258 0.000627237 -0.022392213 -0.0162428 -438.47917 0 Loop time of 0.727157 on 1 procs for 723 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 = -438.478199867 -438.479170724 -438.479170724 Force two-norm initial, final = 0.595007 3.50091e-05 Force max component initial, final = 0.551479 2.75821e-05 Final line search alpha, max atom move = 1 2.75821e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54368 | 0.54368 | 0.54368 | 0.0 | 74.77 Neigh | 0.050041 | 0.050041 | 0.050041 | 0.0 | 6.88 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 2.50 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.04 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.12 Other | | 0.1141 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 391863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391863 -438.45292 -438.45292 70.16123 -95.366814 -6.0090332 311.85954 -438.45292 0 391900 -438.45338 -438.45338 3.3229727 5.7743646 0.93445152 3.260102 -438.45338 0 392000 -438.45341 -438.45341 1.8648244 -5.2063723 -10.248919 21.049765 -438.45341 0 392100 -438.45341 -438.45341 -0.69979584 -1.4215247 -0.25408005 -0.42378274 -438.45341 0 392200 -438.45341 -438.45341 -0.097725685 -0.12282052 -0.098927522 -0.07142901 -438.45341 0 392300 -438.45341 -438.45341 0.00037543858 -0.00023388903 0.0005832059 0.00077699888 -438.45341 0 392400 -438.45341 -438.45341 -8.88454e-08 9.8887957e-07 -9.8539118e-06 8.598496e-06 -438.45341 0 392433 -438.45341 -438.45341 5.3589621e-09 5.7487666e-08 -8.1142764e-08 3.9731985e-08 -438.45341 0 Loop time of 0.303648 on 1 procs for 570 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 = -438.452919763 -438.453410105 -438.453410105 Force two-norm initial, final = 0.411756 1.35603e-09 Force max component initial, final = 0.384148 4.98041e-10 Final line search alpha, max atom move = 1 4.98041e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23363 | 0.23363 | 0.23363 | 0.0 | 76.94 Neigh | 0.018365 | 0.018365 | 0.018365 | 0.0 | 6.05 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 4.11 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.07 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.18 Other | | 0.03842 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 392433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392433 -438.44019 -438.44019 30.592835 -56.210001 -8.7952485 156.78375 -438.44019 0 392500 -438.44033 -438.44033 0.88898514 0.88121496 1.4511128 0.33462769 -438.44033 0 392600 -438.44034 -438.44034 -0.069967555 0.018603588 0.010070399 -0.23857665 -438.44034 0 392700 -438.44034 -438.44034 -0.93896065 -2.4170402 1.3149683 -1.71481 -438.44034 0 392800 -438.44034 -438.44034 -0.00011092628 0.001252233 -0.0020017083 0.00041669654 -438.44034 0 392900 -438.44034 -438.44034 1.2688732e-05 8.6027416e-06 4.7617803e-05 -1.8154349e-05 -438.44034 0 392924 -438.44034 -438.44034 9.9406689e-06 -4.4542426e-05 6.6277916e-05 8.0865162e-06 -438.44034 0 Loop time of 0.46146 on 1 procs for 491 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.440191539 -438.440336831 -438.440336831 Force two-norm initial, final = 0.211231 1.00056e-07 Force max component initial, final = 0.193136 8.16472e-08 Final line search alpha, max atom move = 1 8.16472e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34911 | 0.34911 | 0.34911 | 0.0 | 75.65 Neigh | 0.050877 | 0.050877 | 0.050877 | 0.0 | 11.03 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 2.47 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04934 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 392924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392924 -438.43877 -438.43877 3.2501756 -7.2193955 -1.537887 18.507809 -438.43877 0 393000 -438.43879 -438.43879 0.15036085 0.32260249 0.22594541 -0.097465356 -438.43879 0 393100 -438.43879 -438.43879 0.038070457 0.13494845 -0.094584179 0.073847097 -438.43879 0 393200 -438.43879 -438.43879 -0.009531508 0.044061431 -0.010667292 -0.061988663 -438.43879 0 393300 -438.43879 -438.43879 -0.00023160228 -0.0062865623 0.0041186315 0.0014731239 -438.43879 0 393400 -438.43879 -438.43879 -2.0143342e-06 -2.2999161e-06 -1.8177432e-06 -1.9253433e-06 -438.43879 0 393500 -438.43879 -438.43879 -1.2700227e-07 -1.6729069e-07 -7.7277093e-08 -1.3643902e-07 -438.43879 0 393600 -438.43879 -438.43879 -6.2947407e-09 -4.5507485e-09 -5.1639177e-09 -9.169556e-09 -438.43879 0 393672 -438.43879 -438.43879 -3.3293644e-08 -2.2343999e-08 -3.8195476e-08 -3.9341457e-08 -438.43879 0 Loop time of 0.402007 on 1 procs for 748 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 = -438.438766424 -438.438788148 -438.438788148 Force two-norm initial, final = 0.0309788 7.30944e-11 Force max component initial, final = 0.0227997 4.84642e-11 Final line search alpha, max atom move = 1 4.84642e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32171 | 0.32171 | 0.32171 | 0.0 | 80.03 Neigh | 0.0074201 | 0.0074201 | 0.0074201 | 0.0 | 1.85 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 4.13 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.08 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.21 Other | | 0.05511 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 393672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393672 -438.4485 -438.4485 -20.198242 44.4468 8.3853953 -113.42692 -438.4485 0 393700 -438.44858 -438.44858 -12.181497 -31.760833 7.5523706 -12.336028 -438.44858 0 393800 -438.44859 -438.44859 -2.1864168 -5.7537667 0.34029766 -1.1457814 -438.44859 0 393900 -438.44859 -438.44859 0.77146536 1.1928945 0.3692254 0.75227616 -438.44859 0 394000 -438.44859 -438.44859 0.29306637 0.2778656 0.28239644 0.31893708 -438.44859 0 394100 -438.44859 -438.44859 -0.0085671163 -0.015243962 -0.0011778747 -0.0092795126 -438.44859 0 394200 -438.44859 -438.44859 -0.0049425739 -0.0062230004 -0.0037556165 -0.0048491046 -438.44859 0 394300 -438.44859 -438.44859 -0.0011957285 -0.0016816989 -0.00077914334 -0.0011263434 -438.44859 0 394400 -438.44859 -438.44859 -4.9352964e-06 -3.3800616e-05 -4.027083e-06 2.302181e-05 -438.44859 0 394461 -438.44859 -438.44859 2.5238585e-06 2.0771046e-06 2.2665289e-06 3.2279422e-06 -438.44859 0 Loop time of 0.656929 on 1 procs for 789 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.448501633 -438.448589939 -438.448589939 Force two-norm initial, final = 0.154982 5.5004e-09 Force max component initial, final = 0.13973 3.97666e-09 Final line search alpha, max atom move = 1 3.97666e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52936 | 0.52936 | 0.52936 | 0.0 | 80.58 Neigh | 0.014116 | 0.014116 | 0.014116 | 0.0 | 2.15 Comm | 0.040801 | 0.040801 | 0.040801 | 0.0 | 6.21 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.04 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.14 Other | | 0.07149 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 394461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394461 -438.47033 -438.47033 -53.184487 86.496331 10.007925 -256.05772 -438.47033 0 394500 -438.47066 -438.47066 -8.0712957 -13.510295 -7.8081998 -2.8953919 -438.47066 0 394600 -438.47068 -438.47068 -0.16848272 0.22166391 -0.3103191 -0.41679297 -438.47068 0 394700 -438.47068 -438.47068 -1.9162726 -1.3844596 -2.1563238 -2.2080345 -438.47068 0 394800 -438.47068 -438.47068 0.030239477 -0.0088158079 0.28761086 -0.18807662 -438.47068 0 394900 -438.47068 -438.47068 -0.0030636101 0.019819385 -0.024933505 -0.0040767111 -438.47068 0 395000 -438.47068 -438.47068 -0.012338336 -0.01633555 -0.007893293 -0.012786166 -438.47068 0 395100 -438.47068 -438.47068 -0.017004947 -0.020349563 -0.019828046 -0.010837233 -438.47068 0 395200 -438.47068 -438.47068 -0.00061163746 0.0011087702 0.0010292402 -0.0039729228 -438.47068 0 395223 -438.47068 -438.47068 0.0012503615 0.001536612 0.0010327672 0.0011817053 -438.47068 0 Loop time of 0.788097 on 1 procs for 762 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.47032756 -438.470682455 -438.470682455 Force two-norm initial, final = 0.341265 2.99657e-06 Force max component initial, final = 0.315431 1.89266e-06 Final line search alpha, max atom move = 1 1.89266e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6033 | 0.6033 | 0.6033 | 0.0 | 76.55 Neigh | 0.075611 | 0.075611 | 0.075611 | 0.0 | 9.59 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 5.14 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.03 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.06765 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 395223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395223 -438.50572 -438.50572 -82.714701 133.47701 8.7204227 -390.34153 -438.50572 0 395300 -438.50649 -438.50649 -23.689376 -27.312025 -21.160305 -22.595799 -438.50649 0 395400 -438.50651 -438.50651 -1.6863305 -1.1374249 -3.093786 -0.82778078 -438.50651 0 395500 -438.50651 -438.50651 -0.17383792 -0.26330121 0.022805391 -0.28101794 -438.50651 0 395600 -438.50651 -438.50651 -0.070485732 -0.086973778 -0.053784066 -0.070699351 -438.50651 0 395700 -438.50651 -438.50651 -0.00060688247 -0.0087112838 -0.0044101541 0.011300791 -438.50651 0 395732 -438.50651 -438.50651 -0.00043566473 -0.00027126108 8.9106428e-05 -0.0011248395 -438.50651 0 Loop time of 0.27759 on 1 procs for 509 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 = -438.50571575 -438.506508199 -438.506508199 Force two-norm initial, final = 0.519823 1.61536e-06 Force max component initial, final = 0.480831 1.38578e-06 Final line search alpha, max atom move = 1 1.38578e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20513 | 0.20513 | 0.20513 | 0.0 | 73.90 Neigh | 0.027301 | 0.027301 | 0.027301 | 0.0 | 9.83 Comm | 0.0118 | 0.0118 | 0.0118 | 0.0 | 4.25 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.07 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.17 Other | | 0.0327 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 395732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395732 -438.55537 -438.55537 -91.727482 200.62445 13.718895 -489.52579 -438.55537 0 395800 -438.5566 -438.5566 -6.3947385 -1.9249992 -3.8984916 -13.360725 -438.5566 0 395900 -438.55663 -438.55663 -6.9312399 -11.561139 -7.8150216 -1.4175589 -438.55663 0 396000 -438.55663 -438.55663 0.55970386 0.68228966 1.6511483 -0.65432637 -438.55663 0 396100 -438.55663 -438.55663 -0.04593605 -0.18974085 -0.10186287 0.15379557 -438.55663 0 396200 -438.55663 -438.55663 -0.02520918 -0.055860439 0.02733273 -0.04709983 -438.55663 0 396300 -438.55663 -438.55663 -0.040691072 -0.039803223 -0.030277948 -0.051992046 -438.55663 0 396400 -438.55663 -438.55663 -0.062031142 -0.11035746 -0.048762964 -0.026973005 -438.55663 0 396500 -438.55663 -438.55663 -0.0031671271 0.00031308903 0.0008207678 -0.010635238 -438.55663 0 396600 -438.55663 -438.55663 -0.00039419161 -0.0030388639 0.0054513617 -0.0035950726 -438.55663 0 396700 -438.55663 -438.55663 -0.0020793376 -0.0021528969 -0.0024382697 -0.0016468462 -438.55663 0 396735 -438.55663 -438.55663 2.8876937e-05 2.8491707e-05 1.4243957e-05 4.3895147e-05 -438.55663 0 Loop time of 0.95367 on 1 procs for 1003 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 = -438.55536957 -438.556625917 -438.556625917 Force two-norm initial, final = 0.66559 8.25143e-08 Force max component initial, final = 0.602964 5.40768e-08 Final line search alpha, max atom move = 1 5.40768e-08 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74639 | 0.74639 | 0.74639 | 0.0 | 78.27 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 3.15 Comm | 0.032714 | 0.032714 | 0.032714 | 0.0 | 3.43 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.04 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.13 Other | | 0.1429 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 122 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 : 396735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396735 -438.61891 -438.61891 -68.764421 298.73739 33.964457 -538.99511 -438.61891 0 396800 -438.62043 -438.62043 -2.8440362 14.905103 15.241108 -38.67832 -438.62043 0 396900 -438.62049 -438.62049 -0.042480845 -1.1984352 -2.2231562 3.2941489 -438.62049 0 397000 -438.62049 -438.62049 5.41204 3.7573334 5.609228 6.8695585 -438.62049 0 397100 -438.62049 -438.62049 0.07011234 0.56622732 -0.44102046 0.08513016 -438.62049 0 397200 -438.62049 -438.62049 0.021775156 0.055440408 0.008423238 0.0014618231 -438.62049 0 397300 -438.62049 -438.62049 0.0028833247 0.005630262 0.00014234108 0.0028773712 -438.62049 0 397400 -438.62049 -438.62049 0.0014523055 -0.0002657227 0.0020278801 0.002594759 -438.62049 0 397500 -438.62049 -438.62049 -6.8430604e-05 5.8391572e-05 0.0002260486 -0.00048973199 -438.62049 0 397578 -438.62049 -438.62049 -2.1813808e-06 -2.1367715e-06 -2.398151e-06 -2.00922e-06 -438.62049 0 Loop time of 0.883029 on 1 procs for 843 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 = -438.618909543 -438.620492412 -438.620492412 Force two-norm initial, final = 0.774088 5.17609e-09 Force max component initial, final = 0.663839 2.95355e-09 Final line search alpha, max atom move = 1 2.95355e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73072 | 0.73072 | 0.73072 | 0.0 | 82.75 Neigh | 0.048574 | 0.048574 | 0.048574 | 0.0 | 5.50 Comm | 0.051289 | 0.051289 | 0.051289 | 0.0 | 5.81 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.09 Other | | 0.05141 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 145 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 : 397578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397578 -438.69602 -438.69602 -1.0810776 441.54806 84.304899 -529.0962 -438.69602 0 397600 -438.69729 -438.69729 30.878624 31.045043 25.458561 36.132267 -438.69729 0 397700 -438.69763 -438.69763 -28.414486 -33.379714 -17.723761 -34.139984 -438.69763 0 397800 -438.69765 -438.69765 -1.5757092 1.2224395 -3.2126957 -2.7368712 -438.69765 0 397900 -438.69765 -438.69765 -0.73674895 0.66019947 -1.6820189 -1.1884274 -438.69765 0 398000 -438.69765 -438.69765 -0.0078929128 0.090819015 -0.05411908 -0.060378674 -438.69765 0 398100 -438.69765 -438.69765 -0.013378028 -0.019999381 -0.011277051 -0.008857653 -438.69765 0 398200 -438.69765 -438.69765 -4.5001348e-05 -6.6427623e-06 0.0046596294 -0.0047879907 -438.69765 0 398300 -438.69765 -438.69765 0.00010779019 -0.00089376001 0.0037642902 -0.0025471596 -438.69765 0 398400 -438.69765 -438.69765 1.0163657e-05 2.2395063e-05 7.2085467e-06 8.8736219e-07 -438.69765 0 398500 -438.69765 -438.69765 3.1148885e-09 -1.3801288e-07 3.8723913e-08 1.0863363e-07 -438.69765 0 398600 -438.69765 -438.69765 6.9331423e-09 6.5956705e-09 1.0243554e-08 3.9602025e-09 -438.69765 0 398617 -438.69765 -438.69765 -2.2630623e-09 -1.9144846e-09 -1.8473648e-09 -3.0273373e-09 -438.69765 0 Loop time of 0.819158 on 1 procs for 1039 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.69601758 -438.69765218 -438.69765218 Force two-norm initial, final = 0.86657 6.50705e-12 Force max component initial, final = 0.651596 3.72956e-12 Final line search alpha, max atom move = 1 3.72956e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6186 | 0.6186 | 0.6186 | 0.0 | 75.52 Neigh | 0.070731 | 0.070731 | 0.070731 | 0.0 | 8.63 Comm | 0.062656 | 0.062656 | 0.062656 | 0.0 | 7.65 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.04 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.11 Other | | 0.06597 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 398617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398617 -438.78581 -438.78581 53.931894 548.4107 125.03082 -511.64584 -438.78581 0 398700 -438.7874 -438.7874 -24.470962 -16.72844 -20.235078 -36.449369 -438.7874 0 398800 -438.78744 -438.78744 -12.713218 -9.1454514 -12.795222 -16.198982 -438.78744 0 398900 -438.78745 -438.78745 0.014968233 -0.68768687 0.52993904 0.20265252 -438.78745 0 399000 -438.78745 -438.78745 -0.026736954 -0.11150873 0.020147454 0.011150412 -438.78745 0 399100 -438.78745 -438.78745 0.0011647375 -0.043861286 -0.010274395 0.057629894 -438.78745 0 399200 -438.78745 -438.78745 0.031073332 0.089664291 0.01724176 -0.013686054 -438.78745 0 399300 -438.78745 -438.78745 -0.038774064 -0.024257702 -0.059340453 -0.032724037 -438.78745 0 399400 -438.78745 -438.78745 7.4094592e-05 0.00059552044 -5.8231052e-05 -0.00031500561 -438.78745 0 399500 -438.78745 -438.78745 -2.1423621e-06 -2.0976997e-05 1.329864e-05 1.2512711e-06 -438.78745 0 399600 -438.78745 -438.78745 -4.0513491e-09 3.0947155e-09 -9.0908019e-09 -6.1579609e-09 -438.78745 0 399686 -438.78745 -438.78745 6.6742783e-09 3.0413214e-09 1.2862301e-08 4.1192123e-09 -438.78745 0 Loop time of 0.899094 on 1 procs for 1069 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.785807858 -438.787446976 -438.787446976 Force two-norm initial, final = 0.945997 1.88733e-11 Force max component initial, final = 0.675354 1.58409e-11 Final line search alpha, max atom move = 1 1.58409e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68725 | 0.68725 | 0.68725 | 0.0 | 76.44 Neigh | 0.060802 | 0.060802 | 0.060802 | 0.0 | 6.76 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 4.35 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.04 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.12 Other | | 0.1104 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 148 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 : 399686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399686 -438.8801 -438.8801 28.594189 532.03691 97.631677 -543.88602 -438.8801 0 399700 -438.88163 -438.88163 104.92656 103.46751 156.89418 54.417974 -438.88163 0 399800 -438.88201 -438.88201 2.3791229 0.091553614 3.5778104 3.4680046 -438.88201 0 399900 -438.88203 -438.88203 -0.82311728 -2.7175926 1.1439589 -0.89571815 -438.88203 0 400000 -438.88203 -438.88203 0.39080442 0.58818544 0.16688369 0.41734413 -438.88203 0 400100 -438.88203 -438.88203 0.022308079 0.028877519 0.03032499 0.0077217271 -438.88203 0 400101 -438.88203 -438.88203 -0.0099819814 -0.0042284162 -0.0044808514 -0.021236677 -438.88203 0 Loop time of 0.202821 on 1 procs for 415 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 = -438.880101639 -438.882029164 -438.882029164 Force two-norm initial, final = 0.956039 3.72032e-05 Force max component initial, final = 0.669781 2.61647e-05 Final line search alpha, max atom move = 1 2.61647e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1432 | 0.1432 | 0.1432 | 0.0 | 70.60 Neigh | 0.028363 | 0.028363 | 0.028363 | 0.0 | 13.98 Comm | 0.0092318 | 0.0092318 | 0.0092318 | 0.0 | 4.55 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.07 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.16 Other | | 0.02156 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 400101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400101 -438.96195 -438.96195 -12.392124 472.24842 44.852895 -554.27768 -438.96195 0 400200 -438.96398 -438.96398 -6.3686983 -8.4620274 -5.1052726 -5.5387948 -438.96398 0 400300 -438.96402 -438.96402 -0.77501951 -3.4815116 -1.8899951 3.0464481 -438.96402 0 400400 -438.96402 -438.96402 -0.042379866 -0.032404606 -0.049721619 -0.045013373 -438.96402 0 400500 -438.96402 -438.96402 -0.0014532004 -0.0019767617 -0.0017700677 -0.0006127719 -438.96402 0 400600 -438.96402 -438.96402 -8.7043939e-05 -0.00013628028 -0.00013390022 9.0486883e-06 -438.96402 0 400700 -438.96402 -438.96402 -1.4917412e-05 -2.3801859e-05 -1.40615e-05 -6.8888757e-06 -438.96402 0 400800 -438.96402 -438.96402 -2.2295516e-08 -2.8473034e-08 -3.3425139e-08 -4.9883757e-09 -438.96402 0 400900 -438.96402 -438.96402 8.0899355e-10 -2.9701537e-09 -3.1084401e-10 5.7079784e-09 -438.96402 0 400929 -438.96402 -438.96402 2.0237035e-09 2.9624856e-09 2.9258069e-09 1.8281798e-10 -438.96402 0 Loop time of 0.650793 on 1 procs for 828 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 = -438.961949848 -438.964020617 -438.964020617 Force two-norm initial, final = 0.911347 5.57424e-12 Force max component initial, final = 0.682579 3.64605e-12 Final line search alpha, max atom move = 1 3.64605e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48537 | 0.48537 | 0.48537 | 0.0 | 74.58 Neigh | 0.04806 | 0.04806 | 0.04806 | 0.0 | 7.38 Comm | 0.036965 | 0.036965 | 0.036965 | 0.0 | 5.68 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.04 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.14 Other | | 0.07925 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 400929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400929 -439.01587 -439.01587 65.770205 537.79308 76.156643 -416.63911 -439.01587 0 401000 -439.01724 -439.01724 -31.304437 -44.150554 -23.245392 -26.517365 -439.01724 0 401100 -439.01727 -439.01727 1.9099095 2.3565374 2.7882083 0.5849827 -439.01727 0 401200 -439.01727 -439.01727 0.29861249 0.83965095 0.017730341 0.03845619 -439.01727 0 401300 -439.01727 -439.01727 -0.34861692 -0.36900827 -0.24064096 -0.43620154 -439.01727 0 401400 -439.01727 -439.01727 0.084033137 0.0017334193 0.061888961 0.18847703 -439.01727 0 401478 -439.01727 -439.01727 0.028485895 -0.020323544 0.025646478 0.080134751 -439.01727 0 Loop time of 0.426899 on 1 procs for 549 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 = -439.015870606 -439.017272291 -439.017272291 Force two-norm initial, final = 0.851148 0.000129028 Force max component initial, final = 0.662269 9.87279e-05 Final line search alpha, max atom move = 1 9.87279e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28006 | 0.28006 | 0.28006 | 0.0 | 65.60 Neigh | 0.035854 | 0.035854 | 0.035854 | 0.0 | 8.40 Comm | 0.041493 | 0.041493 | 0.041493 | 0.0 | 9.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.12 Other | | 0.06885 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 401478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401478 -439.04388 -439.04388 94.355363 388.08842 179.19782 -284.22015 -439.04388 0 401500 -439.04436 -439.04436 5.0535365 -12.904002 37.569227 -9.5046153 -439.04436 0 401600 -439.04452 -439.04452 3.1061129 2.9333301 2.8731923 3.5118162 -439.04452 0 401700 -439.04453 -439.04453 4.5191405 0.60314126 5.6418521 7.3124282 -439.04453 0 401800 -439.04454 -439.04454 -0.85309524 -0.43572752 -1.0447425 -1.0788157 -439.04454 0 401900 -439.04454 -439.04454 0.0064471036 0.0068382866 0.0063843463 0.006118678 -439.04454 0 402000 -439.04454 -439.04454 7.0285023e-05 7.8125387e-05 6.8250759e-05 6.4478922e-05 -439.04454 0 402100 -439.04454 -439.04454 7.9505936e-09 1.3323493e-08 8.271526e-08 -7.2186972e-08 -439.04454 0 402117 -439.04454 -439.04454 5.5010825e-07 1.3192104e-06 1.5392072e-07 1.771936e-07 -439.04454 0 Loop time of 0.584057 on 1 procs for 639 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.043884402 -439.044535581 -439.044535581 Force two-norm initial, final = 0.635742 1.67891e-09 Force max component initial, final = 0.477931 1.6241e-09 Final line search alpha, max atom move = 1 1.6241e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39307 | 0.39307 | 0.39307 | 0.0 | 67.30 Neigh | 0.065653 | 0.065653 | 0.065653 | 0.0 | 11.24 Comm | 0.074837 | 0.074837 | 0.074837 | 0.0 | 12.81 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.04979 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 113 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 : 402117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402117 -439.0658 -439.0658 -93.742683 -211.99744 261.59552 -330.82613 -439.0658 0 402200 -439.06703 -439.06703 40.868479 31.560167 45.363185 45.682084 -439.06703 0 402300 -439.06706 -439.06706 -2.861309 -11.457977 5.7059326 -2.8318823 -439.06706 0 402400 -439.06707 -439.06707 -2.5190232 -0.82963429 -3.2027627 -3.5246727 -439.06707 0 402500 -439.06707 -439.06707 0.034902407 0.055489848 -0.00039045072 0.049607823 -439.06707 0 402600 -439.06707 -439.06707 0.069364019 0.1918503 0.063788938 -0.047547176 -439.06707 0 402700 -439.06707 -439.06707 0.038998986 0.018241384 0.08553983 0.013215745 -439.06707 0 402800 -439.06707 -439.06707 0.0030572042 0.0020572147 0.0022053378 0.0049090601 -439.06707 0 402900 -439.06707 -439.06707 -0.015842531 -0.012880458 -0.021354851 -0.013292285 -439.06707 0 402914 -439.06707 -439.06707 0.00071920654 0.00042547233 0.00080639853 0.00092574877 -439.06707 0 Loop time of 0.492203 on 1 procs for 797 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 = -439.06580232 -439.067072093 -439.067072093 Force two-norm initial, final = 0.588731 1.65047e-06 Force max component initial, final = 0.407426 1.14025e-06 Final line search alpha, max atom move = 1 1.14025e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34916 | 0.34916 | 0.34916 | 0.0 | 70.94 Neigh | 0.032669 | 0.032669 | 0.032669 | 0.0 | 6.64 Comm | 0.030184 | 0.030184 | 0.030184 | 0.0 | 6.13 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.06 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.16 Other | | 0.0791 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 137 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 : 402914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402914 -439.09426 -439.09426 -283.38476 -757.69838 283.14592 -375.60182 -439.09426 0 403000 -439.09606 -439.09606 -12.651202 -4.5457463 -43.866468 10.458607 -439.09606 0 403100 -439.09611 -439.09611 2.3486172 3.0256377 1.6430362 2.3771776 -439.09611 0 403200 -439.09611 -439.09611 -0.41769115 -0.79883835 -0.075067895 -0.37916722 -439.09611 0 403300 -439.09611 -439.09611 0.041697329 0.086201537 0.028802113 0.010088337 -439.09611 0 403400 -439.09611 -439.09611 0.00056827747 0.0038867671 -0.00057938193 -0.0016025528 -439.09611 0 403471 -439.09611 -439.09611 -1.6288492e-05 5.6759477e-05 -0.00017471653 6.9091576e-05 -439.09611 0 Loop time of 0.399452 on 1 procs for 557 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 = -439.094256366 -439.096113054 -439.096113054 Force two-norm initial, final = 1.10361 2.46744e-07 Force max component initial, final = 0.93302 2.14957e-07 Final line search alpha, max atom move = 1 2.14957e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30352 | 0.30352 | 0.30352 | 0.0 | 75.98 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 7.90 Comm | 0.029143 | 0.029143 | 0.029143 | 0.0 | 7.30 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.05 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.13 Other | | 0.03453 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 132 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 : 403471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403471 -439.11704 -439.11704 -233.99989 -837.44414 308.31071 -172.86623 -439.11704 0 403500 -439.11821 -439.11821 -37.002138 5.6994676 -31.244767 -85.461114 -439.11821 0 403600 -439.11827 -439.11827 1.6668624 -1.5262199 3.1509507 3.3758566 -439.11827 0 403700 -439.11828 -439.11828 -2.7931324 -3.480735 -3.4193783 -1.4792838 -439.11828 0 403800 -439.11828 -439.11828 -0.96671665 -1.9393128 2.2930584 -3.2538955 -439.11828 0 403900 -439.11828 -439.11828 -0.013015521 -0.077028113 -0.018814808 0.056796356 -439.11828 0 404000 -439.11828 -439.11828 0.071887724 -0.027728484 -0.032367002 0.27575866 -439.11828 0 404100 -439.11828 -439.11828 0.032072745 0.075410615 -0.0020936506 0.022901269 -439.11828 0 404200 -439.11828 -439.11828 -0.016605006 -0.021641454 -0.013639901 -0.014533664 -439.11828 0 404300 -439.11828 -439.11828 0.013988837 0.013908722 0.01150408 0.016553709 -439.11828 0 404389 -439.11828 -439.11828 -4.2436845e-05 0.0002659063 -0.00016586287 -0.00022735397 -439.11828 0 Loop time of 0.676089 on 1 procs for 918 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.117042499 -439.118284122 -439.118284122 Force two-norm initial, final = 1.12197 7.76669e-07 Force max component initial, final = 1.03098 3.27592e-07 Final line search alpha, max atom move = 1 3.27592e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5239 | 0.5239 | 0.5239 | 0.0 | 77.49 Neigh | 0.044934 | 0.044934 | 0.044934 | 0.0 | 6.65 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 3.08 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.05 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.14 Other | | 0.0851 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 404389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404389 -439.11845 -439.11845 0.24842435 -582.29289 391.0953 191.94287 -439.11845 0 404400 -439.11939 -439.11939 -43.63317 -27.967702 -65.877069 -37.054738 -439.11939 0 404500 -439.11967 -439.11967 -0.81998305 0.34613136 -1.0333533 -1.7727272 -439.11967 0 404600 -439.11968 -439.11968 2.3247139 2.2316279 1.0540578 3.6884562 -439.11968 0 404700 -439.11968 -439.11968 -0.12896377 -0.67282826 1.0817478 -0.79581091 -439.11968 0 404800 -439.11968 -439.11968 -0.17228586 -0.19295072 -0.10590146 -0.21800542 -439.11968 0 404900 -439.11968 -439.11968 0.042459567 0.06551436 0.0018154871 0.060048853 -439.11968 0 404965 -439.11968 -439.11968 0.047788103 0.039830811 0.066961359 0.03657214 -439.11968 0 Loop time of 0.568799 on 1 procs for 576 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 = -439.118451312 -439.119678366 -439.119678366 Force two-norm initial, final = 0.90107 0.000109732 Force max component initial, final = 0.716759 8.23735e-05 Final line search alpha, max atom move = 1 8.23735e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45041 | 0.45041 | 0.45041 | 0.0 | 79.19 Neigh | 0.038035 | 0.038035 | 0.038035 | 0.0 | 6.69 Comm | 0.013305 | 0.013305 | 0.013305 | 0.0 | 2.34 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.04 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.06625 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 404965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404965 -439.09678 -439.09678 285.49606 -179.43384 494.5719 541.35013 -439.09678 0 405000 -439.09954 -439.09954 21.261473 -0.93743539 30.492007 34.229846 -439.09954 0 405100 -439.09971 -439.09971 5.9310198 2.9651421 10.950588 3.8773293 -439.09971 0 405200 -439.09972 -439.09972 -4.9996212 -6.3870328 -0.79989535 -7.8119355 -439.09972 0 405300 -439.09972 -439.09972 0.055995902 -0.6827575 0.56025814 0.29048707 -439.09972 0 405400 -439.09972 -439.09972 -0.051750727 -0.16880811 -0.043836414 0.057392346 -439.09972 0 405500 -439.09972 -439.09972 0.00046493409 0.0024105941 0.0012692855 -0.0022850773 -439.09972 0 405600 -439.09972 -439.09972 0.0019222196 -0.00037939939 0.0049181586 0.0012278996 -439.09972 0 405700 -439.09972 -439.09972 -3.6979689e-06 0.00015164103 -0.00018042906 1.7694128e-05 -439.09972 0 405751 -439.09972 -439.09972 5.2691455e-07 4.6073533e-06 6.9486845e-07 -3.7214781e-06 -439.09972 0 Loop time of 0.782747 on 1 procs for 786 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 = -439.096780077 -439.099722627 -439.099722627 Force two-norm initial, final = 0.949018 7.37866e-09 Force max component initial, final = 0.666384 5.67599e-09 Final line search alpha, max atom move = 1 5.67599e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59178 | 0.59178 | 0.59178 | 0.0 | 75.60 Neigh | 0.064558 | 0.064558 | 0.064558 | 0.0 | 8.25 Comm | 0.018138 | 0.018138 | 0.018138 | 0.0 | 2.32 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.03 Modify | 0.013497 | 0.013497 | 0.013497 | 0.0 | 1.72 Other | | 0.09452 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 405751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405751 -439.0547 -439.0547 298.22992 297.97092 76.183067 520.53577 -439.0547 0 405800 -439.05653 -439.05653 -11.701143 -0.46348023 -11.847456 -22.792491 -439.05653 0 405900 -439.05666 -439.05666 -32.821864 -38.207855 7.7723666 -68.030104 -439.05666 0 406000 -439.05667 -439.05667 -1.5759952 -2.1936524 -1.0790991 -1.4552339 -439.05667 0 406100 -439.05667 -439.05667 0.067056786 0.28520322 0.10136492 -0.18539778 -439.05667 0 406200 -439.05667 -439.05667 -0.00552441 -0.017098092 -0.012757875 0.013282737 -439.05667 0 406300 -439.05667 -439.05667 -0.00016495831 -0.000149988 -0.00077239682 0.00042750989 -439.05667 0 406350 -439.05667 -439.05667 -0.0011957296 -0.0012490899 -0.00065549765 -0.0016826011 -439.05667 0 Loop time of 0.587972 on 1 procs for 599 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 = -439.054697262 -439.056668238 -439.056668238 Force two-norm initial, final = 0.761072 2.70893e-06 Force max component initial, final = 0.640907 2.07168e-06 Final line search alpha, max atom move = 1 2.07168e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42576 | 0.42576 | 0.42576 | 0.0 | 72.41 Neigh | 0.087122 | 0.087122 | 0.087122 | 0.0 | 14.82 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 6.51 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.10 Other | | 0.03602 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 406350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406350 -439.01374 -439.01374 325.84684 59.291746 269.63089 648.61788 -439.01374 0 406400 -439.01672 -439.01672 -84.90762 -208.65689 -44.387083 -1.6788839 -439.01672 0 406500 -439.01686 -439.01686 9.284102 6.5889687 9.2823176 11.98102 -439.01686 0 406600 -439.01688 -439.01688 5.1063239 7.5153046 9.6343687 -1.8307016 -439.01688 0 406700 -439.01688 -439.01688 -0.1817002 0.5617299 -1.9759679 0.86913736 -439.01688 0 406800 -439.01688 -439.01688 -0.082402089 -0.19616144 -0.59038155 0.53933673 -439.01688 0 406900 -439.01688 -439.01688 -0.0011077281 -0.025636843 -0.00034656173 0.02266022 -439.01688 0 407000 -439.01688 -439.01688 0.012236452 0.009164348 -0.0044387913 0.031983798 -439.01688 0 407100 -439.01688 -439.01688 -0.0028695514 -0.004276076 -0.0014652505 -0.0028673275 -439.01688 0 407200 -439.01688 -439.01688 -1.7079333e-05 -1.6994933e-05 -1.2730566e-05 -2.1512502e-05 -439.01688 0 407300 -439.01688 -439.01688 2.8402092e-08 2.5044901e-08 2.4011635e-08 3.6149739e-08 -439.01688 0 407400 -439.01688 -439.01688 -2.7046883e-09 -2.0176752e-09 -6.3321417e-09 2.3575205e-10 -439.01688 0 407500 -439.01688 -439.01688 -1.9419971e-09 -3.351161e-09 -3.1303909e-09 6.555606e-10 -439.01688 0 407549 -439.01688 -439.01688 5.4297217e-10 8.7543567e-10 8.6450438e-10 -1.1102353e-10 -439.01688 0 Loop time of 0.889274 on 1 procs for 1199 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 = -439.013743394 -439.016879142 -439.016879142 Force two-norm initial, final = 0.892284 1.77396e-12 Force max component initial, final = 0.798773 1.07862e-12 Final line search alpha, max atom move = 1 1.07862e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63805 | 0.63805 | 0.63805 | 0.0 | 71.75 Neigh | 0.068313 | 0.068313 | 0.068313 | 0.0 | 7.68 Comm | 0.042725 | 0.042725 | 0.042725 | 0.0 | 4.80 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.14 Other | | 0.1384 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 407549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407549 -438.96087 -438.96087 181.35718 -19.736034 24.222558 539.58503 -438.96087 0 407600 -438.96289 -438.96289 -6.0639843 -2.8208356 -3.0228781 -12.348239 -438.96289 0 407700 -438.96299 -438.96299 -3.311591 -12.059993 -8.4058757 10.531096 -438.96299 0 407800 -438.963 -438.963 0.63779089 1.0799894 0.49432466 0.33905857 -438.963 0 407900 -438.963 -438.963 -0.17612701 0.22368515 -0.6689682 -0.083097971 -438.963 0 408000 -438.963 -438.963 0.014005823 0.0088561226 -0.00868089 0.041842235 -438.963 0 408046 -438.963 -438.963 0.011014463 0.017962891 0.017665458 -0.0025849608 -438.963 0 Loop time of 0.528592 on 1 procs for 497 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 = -438.960872264 -438.962998909 -438.962998909 Force two-norm initial, final = 0.686813 3.69188e-05 Force max component initial, final = 0.66466 2.21326e-05 Final line search alpha, max atom move = 1 2.21326e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35857 | 0.35857 | 0.35857 | 0.0 | 67.83 Neigh | 0.095347 | 0.095347 | 0.095347 | 0.0 | 18.04 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 2.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.06095 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 156 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 : 408046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408046 -438.9008 -438.9008 -76.102396 -304.58453 -224.5733 300.85064 -438.9008 0 408100 -438.90146 -438.90146 14.984875 5.5256235 23.16719 16.261812 -438.90146 0 408200 -438.90149 -438.90149 -5.1860143 -15.921775 -7.0310097 7.3947421 -438.90149 0 408300 -438.9015 -438.9015 1.913989 2.0634791 2.3770527 1.3014353 -438.9015 0 408400 -438.9015 -438.9015 -0.66694149 0.17366466 -0.27269941 -1.9017897 -438.9015 0 408500 -438.9015 -438.9015 -0.011008473 -0.012239607 -0.011463524 -0.0093222867 -438.9015 0 408600 -438.9015 -438.9015 -0.00052722649 -0.029093556 -0.0053035786 0.032815455 -438.9015 0 408700 -438.9015 -438.9015 -0.000160098 0.0093574244 -0.0055671761 -0.0042705422 -438.9015 0 408800 -438.9015 -438.9015 -1.6070568e-05 0.00026892556 -0.00052471821 0.00020758094 -438.9015 0 408900 -438.9015 -438.9015 -7.212365e-06 -6.3859215e-06 -1.1946589e-05 -3.3045841e-06 -438.9015 0 409000 -438.9015 -438.9015 -3.6944503e-08 -9.7843558e-09 -1.2390312e-07 2.2853964e-08 -438.9015 0 409100 -438.9015 -438.9015 -6.4319584e-11 1.0413707e-09 6.5445307e-10 -1.8887825e-09 -438.9015 0 409191 -438.9015 -438.9015 5.4667679e-09 2.9913906e-09 1.0634908e-09 1.2345422e-08 -438.9015 0 Loop time of 1.07081 on 1 procs for 1145 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 = -438.900796283 -438.901496948 -438.901496948 Force two-norm initial, final = 0.602132 1.60882e-11 Force max component initial, final = 0.375238 1.5204e-11 Final line search alpha, max atom move = 1 1.5204e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83752 | 0.83752 | 0.83752 | 0.0 | 78.21 Neigh | 0.075305 | 0.075305 | 0.075305 | 0.0 | 7.03 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 2.02 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.03 Modify | 0.013361 | 0.013361 | 0.013361 | 0.0 | 1.25 Other | | 0.1226 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 74 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 : 409191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409191 -438.84155 -438.84155 -199.59636 -447.54556 -313.27848 162.03495 -438.84155 0 409200 -438.84173 -438.84173 49.773082 78.449405 17.055138 53.814702 -438.84173 0 409300 -438.84177 -438.84177 -6.3732529 -9.9584708 -2.7270574 -6.4342303 -438.84177 0 409400 -438.84177 -438.84177 1.0545996 1.8825062 0.35488889 0.92640369 -438.84177 0 409500 -438.84177 -438.84177 -0.11380008 0.12485762 -0.1841045 -0.28215335 -438.84177 0 409600 -438.84177 -438.84177 -0.028628932 -0.023250075 -0.027275453 -0.035361269 -438.84177 0 409700 -438.84177 -438.84177 -1.2786563e-05 6.4007614e-06 3.0838448e-06 -4.7844294e-05 -438.84177 0 409767 -438.84177 -438.84177 1.5828323e-07 -3.1921788e-07 -2.5905337e-07 1.0531209e-06 -438.84177 0 Loop time of 0.590789 on 1 procs for 576 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 = -438.841554324 -438.841771999 -438.841771999 Force two-norm initial, final = 0.702668 1.41607e-09 Force max component initial, final = 0.551344 1.29685e-09 Final line search alpha, max atom move = 1 1.29685e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41787 | 0.41787 | 0.41787 | 0.0 | 70.73 Neigh | 0.044495 | 0.044495 | 0.044495 | 0.0 | 7.53 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 2.18 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.10 Other | | 0.1148 | | | 19.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 409767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409767 -438.79011 -438.79011 -183.29575 -407.34057 -275.53873 132.99203 -438.79011 0 409800 -438.79025 -438.79025 -1.7426062 -2.9639967 -2.7339298 0.47010772 -438.79025 0 409900 -438.79026 -438.79026 0.083682912 0.47838521 -0.54915286 0.32181638 -438.79026 0 410000 -438.79026 -438.79026 0.12335534 -0.0064346023 -0.025277061 0.40177768 -438.79026 0 410100 -438.79026 -438.79026 0.0073103311 -0.02211043 -0.0076475523 0.051688975 -438.79026 0 410200 -438.79026 -438.79026 0.019930556 0.016441336 0.016551433 0.026798899 -438.79026 0 410300 -438.79026 -438.79026 0.0026788862 -0.001560508 -0.015370515 0.024967682 -438.79026 0 410400 -438.79026 -438.79026 -0.00016587048 0.00030641724 -0.0028412064 0.0020371778 -438.79026 0 410496 -438.79026 -438.79026 -4.0668187e-07 3.1020653e-05 -4.1763469e-05 9.5227709e-06 -438.79026 0 Loop time of 0.560882 on 1 procs for 729 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.790110519 -438.790259015 -438.790259015 Force two-norm initial, final = 0.627937 1.94995e-07 Force max component initial, final = 0.501757 5.14439e-08 Final line search alpha, max atom move = 1 5.14439e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43158 | 0.43158 | 0.43158 | 0.0 | 76.95 Neigh | 0.04099 | 0.04099 | 0.04099 | 0.0 | 7.31 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 2.45 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.04 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.07369 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 410496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410496 -438.74939 -438.74939 -125.91875 -299.97863 -204.26324 126.48562 -438.74939 0 410500 -438.74945 -438.74945 -0.91084905 1.8857802 5.9656993 -10.584027 -438.74945 0 410600 -438.7495 -438.7495 1.8002388 0.088831302 -0.61364476 5.9255299 -438.7495 0 410700 -438.7495 -438.7495 -0.093888278 0.62832192 -0.58755574 -0.32243102 -438.7495 0 410800 -438.7495 -438.7495 -8.4625499e-05 -0.0012812668 0.001999658 -0.00097226763 -438.7495 0 410900 -438.7495 -438.7495 6.2892733e-05 -3.5674729e-05 -1.5676206e-05 0.00024002913 -438.7495 0 411000 -438.7495 -438.7495 4.5143144e-08 5.4261017e-08 3.7110249e-08 4.4058166e-08 -438.7495 0 411091 -438.7495 -438.7495 3.2432565e-08 5.1046574e-08 3.0616969e-08 1.5634152e-08 -438.7495 0 Loop time of 0.257795 on 1 procs for 595 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 = -438.749388645 -438.749496556 -438.749496556 Force two-norm initial, final = 0.473981 7.63044e-11 Force max component initial, final = 0.369472 6.2879e-11 Final line search alpha, max atom move = 1 6.2879e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20474 | 0.20474 | 0.20474 | 0.0 | 79.42 Neigh | 0.010146 | 0.010146 | 0.010146 | 0.0 | 3.94 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 4.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.06 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.20 Other | | 0.03193 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 411091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411091 -438.72225 -438.72225 -68.945012 -180.70779 -128.68459 102.55734 -438.72225 0 411100 -438.72229 -438.72229 4.3255103 38.692267 -10.378513 -15.337223 -438.72229 0 411200 -438.72231 -438.72231 1.2932004 1.6347966 0.39812059 1.8466839 -438.72231 0 411300 -438.72231 -438.72231 0.15010927 0.40704943 0.25431009 -0.2110317 -438.72231 0 411400 -438.72231 -438.72231 0.13356935 0.19528977 0.2604227 -0.055004417 -438.72231 0 411500 -438.72231 -438.72231 -0.05725204 -0.030543066 -0.045937213 -0.095275842 -438.72231 0 411600 -438.72231 -438.72231 -0.040303069 -0.050008081 -0.040446108 -0.030455018 -438.72231 0 411700 -438.72231 -438.72231 -0.046476596 8.9281071e-05 -0.059199053 -0.080320017 -438.72231 0 411800 -438.72231 -438.72231 0.0026488746 -0.027340887 0.025427526 0.0098599855 -438.72231 0 411900 -438.72231 -438.72231 0.0029731721 0.01078618 0.0031492684 -0.0050159319 -438.72231 0 412000 -438.72231 -438.72231 0.001849511 0.0010094258 0.0036139646 0.00092514254 -438.72231 0 412100 -438.72231 -438.72231 0.00014409552 0.00016077448 0.00011491312 0.00015659894 -438.72231 0 412200 -438.72231 -438.72231 1.8859898e-08 -1.9289217e-06 2.2071331e-06 -2.2163175e-07 -438.72231 0 412300 -438.72231 -438.72231 1.6738315e-09 -1.7833859e-09 -2.9640908e-09 9.7689711e-09 -438.72231 0 412400 -438.72231 -438.72231 -1.1111869e-09 -1.4815358e-09 -1.2622628e-09 -5.8976219e-10 -438.72231 0 412488 -438.72231 -438.72231 2.4413542e-09 5.2993349e-09 2.6927187e-09 -6.679911e-10 -438.72231 0 Loop time of 0.807482 on 1 procs for 1397 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 = -438.722245123 -438.722308002 -438.722308002 Force two-norm initial, final = 0.301819 7.50403e-12 Force max component initial, final = 0.222555 6.52699e-12 Final line search alpha, max atom move = 1 6.52699e-12 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67197 | 0.67197 | 0.67197 | 0.0 | 83.22 Neigh | 0.0085387 | 0.0085387 | 0.0085387 | 0.0 | 1.06 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 3.14 Output | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.07 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.18 Other | | 0.0996 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 412488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412488 -438.71131 -438.71131 -23.252873 -66.566198 -50.919091 47.726669 -438.71131 0 412500 -438.71133 -438.71133 5.667717 4.5745407 1.3325612 11.096049 -438.71133 0 412600 -438.71133 -438.71133 2.0351991 3.3358711 1.2268803 1.5428458 -438.71133 0 412700 -438.71133 -438.71133 -0.49873954 -0.87248231 -0.44040404 -0.18333227 -438.71133 0 412800 -438.71133 -438.71133 -0.11596326 -0.24371397 -0.12044051 0.016264689 -438.71133 0 412900 -438.71133 -438.71133 0.36080313 0.27450645 0.42077442 0.38712852 -438.71133 0 413000 -438.71133 -438.71133 0.077120396 0.088311854 0.10152919 0.04152014 -438.71133 0 413100 -438.71133 -438.71133 0.048856193 0.002492874 0.05209514 0.091980565 -438.71133 0 413200 -438.71133 -438.71133 -0.0016055584 0.0016883376 -0.04514694 0.038641927 -438.71133 0 413242 -438.71133 -438.71133 6.5511936e-05 -5.8350221e-05 -2.6750468e-05 0.0002816365 -438.71133 0 Loop time of 0.664674 on 1 procs for 754 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 = -438.711314289 -438.71133476 -438.71133476 Force two-norm initial, final = 0.119681 1.64472e-06 Force max component initial, final = 0.0819783 4.02989e-07 Final line search alpha, max atom move = 1 4.02989e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 76.52 Neigh | 0.0037556 | 0.0037556 | 0.0037556 | 0.0 | 0.57 Comm | 0.035616 | 0.035616 | 0.035616 | 0.0 | 5.36 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.05 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.1156 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 413242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413242 -438.71771 -438.71771 13.489715 38.074533 29.016126 -26.621515 -438.71771 0 413300 -438.71773 -438.71773 -0.86093352 -0.77253121 -0.54975265 -1.2605167 -438.71773 0 413400 -438.71773 -438.71773 0.050104847 0.16578346 0.24754823 -0.26301715 -438.71773 0 413500 -438.71773 -438.71773 0.085742795 0.13086613 0.058341599 0.068020655 -438.71773 0 413600 -438.71773 -438.71773 1.235628e-05 -0.00020745519 0.00030884049 -6.4316461e-05 -438.71773 0 413700 -438.71773 -438.71773 2.5486471e-08 -3.425948e-08 -9.8392843e-08 2.0911173e-07 -438.71773 0 413773 -438.71773 -438.71773 3.9543135e-09 -4.0437761e-10 2.6160068e-09 9.6513113e-09 -438.71773 0 Loop time of 0.51132 on 1 procs for 531 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.717714924 -438.717726372 -438.717726372 Force two-norm initial, final = 0.0684249 1.58501e-11 Force max component initial, final = 0.0468895 1.18862e-11 Final line search alpha, max atom move = 1 1.18862e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38788 | 0.38788 | 0.38788 | 0.0 | 75.86 Neigh | 0.011786 | 0.011786 | 0.011786 | 0.0 | 2.30 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 2.10 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.06 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.13 Other | | 0.09993 | | | 19.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 413773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413773 -438.74077 -438.74077 58.747271 149.37046 108.14846 -81.277112 -438.74077 0 413800 -438.74081 -438.74081 0.09453069 4.2166879 1.2304897 -5.1635855 -438.74081 0 413900 -438.74081 -438.74081 0.1723924 -0.11126117 0.36727636 0.26116202 -438.74081 0 414000 -438.74081 -438.74081 -0.039276463 -0.060209753 -0.051012691 -0.006606945 -438.74081 0 414100 -438.74081 -438.74081 -0.044442926 -0.010892358 -0.10725996 -0.015176462 -438.74081 0 414200 -438.74081 -438.74081 0.0013507366 0.019891051 0.025066887 -0.040905728 -438.74081 0 414300 -438.74081 -438.74081 -2.4089691e-05 -0.0032442803 0.00068848146 0.0024835297 -438.74081 0 414400 -438.74081 -438.74081 2.5412795e-06 -2.2860565e-05 -1.5449646e-05 4.5934049e-05 -438.74081 0 414500 -438.74081 -438.74081 1.3015846e-07 -5.661773e-06 6.3589782e-06 -3.0672989e-07 -438.74081 0 414572 -438.74081 -438.74081 4.7465846e-08 2.3912536e-07 -2.5962378e-07 1.6289595e-07 -438.74081 0 Loop time of 0.75763 on 1 procs for 799 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 = -438.740770062 -438.740813055 -438.740813055 Force two-norm initial, final = 0.248919 4.82136e-10 Force max component initial, final = 0.183954 3.19727e-10 Final line search alpha, max atom move = 1 3.19727e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63202 | 0.63202 | 0.63202 | 0.0 | 83.42 Neigh | 0.005563 | 0.005563 | 0.005563 | 0.0 | 0.73 Comm | 0.0319 | 0.0319 | 0.0319 | 0.0 | 4.21 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.04 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.11 Other | | 0.08703 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 414572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414572 -438.77813 -438.77813 114.99134 267.18726 184.54087 -106.75411 -438.77813 0 414600 -438.77821 -438.77821 9.0765364 4.7129559 4.4948825 18.021771 -438.77821 0 414700 -438.77821 -438.77821 -16.804093 -13.362625 -14.039454 -23.010198 -438.77821 0 414800 -438.77821 -438.77821 0.03765777 0.05439173 -0.0081565984 0.066738179 -438.77821 0 414900 -438.77821 -438.77821 0.01838767 0.010156074 0.043585378 0.0014215581 -438.77821 0 415000 -438.77821 -438.77821 0.0010065928 -0.0021711162 0.00079591265 0.004394982 -438.77821 0 415100 -438.77821 -438.77821 -5.5958812e-05 -6.9098507e-05 -3.0519908e-05 -6.825802e-05 -438.77821 0 415200 -438.77821 -438.77821 7.5397751e-08 3.113742e-08 6.9943107e-08 1.2511273e-07 -438.77821 0 415277 -438.77821 -438.77821 9.0366137e-09 1.5909535e-08 -9.1384812e-09 2.0338787e-08 -438.77821 0 Loop time of 0.379745 on 1 procs for 705 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 = -438.778130198 -438.778213271 -438.778213271 Force two-norm initial, final = 0.421548 3.51214e-11 Force max component initial, final = 0.329058 2.50543e-11 Final line search alpha, max atom move = 1 2.50543e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30736 | 0.30736 | 0.30736 | 0.0 | 80.94 Neigh | 0.013646 | 0.013646 | 0.013646 | 0.0 | 3.59 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 3.80 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.08 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.21 Other | | 0.04323 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 415277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415277 -438.82688 -438.82688 177.08895 379.15264 257.65062 -105.53641 -438.82688 0 415300 -438.82698 -438.82698 -18.371388 -32.254996 -5.0679891 -17.791179 -438.82698 0 415400 -438.82699 -438.82699 0.67650048 0.38859674 0.63632427 1.0045804 -438.82699 0 415500 -438.82699 -438.82699 -0.056891937 0.016218158 -0.18532594 -0.0015680251 -438.82699 0 415600 -438.82699 -438.82699 -0.15684168 -0.17966273 -0.21755921 -0.07330309 -438.82699 0 415700 -438.82699 -438.82699 0.0050405976 0.0054900582 0.0044138298 0.0052179047 -438.82699 0 415800 -438.82699 -438.82699 8.5504791e-06 0.00016190537 -5.5837458e-05 -8.0416479e-05 -438.82699 0 415900 -438.82699 -438.82699 3.3554411e-08 1.7952631e-07 -2.1997967e-07 1.4111659e-07 -438.82699 0 415993 -438.82699 -438.82699 -1.2740946e-09 -2.7180558e-10 1.5171799e-09 -5.0676581e-09 -438.82699 0 Loop time of 0.513003 on 1 procs for 716 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 = -438.82687802 -438.82699057 -438.82699057 Force two-norm initial, final = 0.57968 7.40681e-12 Force max component initial, final = 0.46698 6.24353e-12 Final line search alpha, max atom move = 1 6.24353e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40862 | 0.40862 | 0.40862 | 0.0 | 79.65 Neigh | 0.0064237 | 0.0064237 | 0.0064237 | 0.0 | 1.25 Comm | 0.025001 | 0.025001 | 0.025001 | 0.0 | 4.87 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.06 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.16 Other | | 0.07186 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 415993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415993 -438.88459 -438.88459 215.89374 449.29053 311.24352 -112.85282 -438.88459 0 416000 -438.88471 -438.88471 9.42418 22.543173 15.225077 -9.4957101 -438.88471 0 416100 -438.88474 -438.88474 -1.9276838 2.6669372 -3.8486554 -4.6013332 -438.88474 0 416200 -438.88474 -438.88474 0.041409225 0.024649974 0.03338993 0.066187771 -438.88474 0 416300 -438.88474 -438.88474 0.13101145 0.10158482 0.035004429 0.25644509 -438.88474 0 416400 -438.88474 -438.88474 0.0053139904 0.035202859 0.03196527 -0.051226158 -438.88474 0 416500 -438.88474 -438.88474 0.00016561383 0.0015418679 0.0012803034 -0.0023253299 -438.88474 0 416600 -438.88474 -438.88474 1.3543263e-05 9.4732344e-05 -2.4362453e-06 -5.1666309e-05 -438.88474 0 416700 -438.88474 -438.88474 9.567343e-08 -3.2272059e-06 -1.2938991e-06 4.8081253e-06 -438.88474 0 416800 -438.88474 -438.88474 -1.676508e-09 3.0695842e-08 -1.7187129e-08 -1.8538237e-08 -438.88474 0 416900 -438.88474 -438.88474 -1.8006597e-08 -5.9534216e-09 -2.3634404e-08 -2.4431964e-08 -438.88474 0 417000 -438.88474 -438.88474 2.3318927e-09 9.5127887e-10 7.9551928e-09 -1.9107936e-09 -438.88474 0 417021 -438.88474 -438.88474 -3.0223649e-09 -2.01511e-09 -3.7583039e-09 -3.2936808e-09 -438.88474 0 Loop time of 0.577335 on 1 procs for 1028 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 = -438.884591338 -438.88474056 -438.88474056 Force two-norm initial, final = 0.687726 6.88991e-12 Force max component initial, final = 0.553421 4.6294e-12 Final line search alpha, max atom move = 1 4.6294e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45395 | 0.45395 | 0.45395 | 0.0 | 78.63 Neigh | 0.0094495 | 0.0094495 | 0.0094495 | 0.0 | 1.64 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 3.02 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.05 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.14 Other | | 0.09538 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 417021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417021 -438.94583 -438.94583 131.02733 343.15376 262.91241 -212.98419 -438.94583 0 417100 -438.94623 -438.94623 9.4627352 10.910553 7.8333092 9.6443437 -438.94623 0 417200 -438.94623 -438.94623 2.1741512 -0.64659842 1.4368959 5.732156 -438.94623 0 417300 -438.94623 -438.94623 0.87735311 -0.086545599 1.1039603 1.6146447 -438.94623 0 417400 -438.94623 -438.94623 -0.018891696 -0.020703588 -0.022117565 -0.013853935 -438.94623 0 417479 -438.94623 -438.94623 -0.00022760593 -0.0010386467 0.0007500073 -0.00039417837 -438.94623 0 Loop time of 0.444241 on 1 procs for 458 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 = -438.945833646 -438.946232321 -438.946232321 Force two-norm initial, final = 0.596948 2.11413e-06 Force max component initial, final = 0.422738 1.27935e-06 Final line search alpha, max atom move = 1 1.27935e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3201 | 0.3201 | 0.3201 | 0.0 | 72.05 Neigh | 0.041228 | 0.041228 | 0.041228 | 0.0 | 9.28 Comm | 0.0096776 | 0.0096776 | 0.0096776 | 0.0 | 2.18 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.07269 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 417479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417479 -439.00078 -439.00078 -103.1807 60.096474 49.12921 -418.76779 -439.00078 0 417500 -439.00193 -439.00193 -1.7326127 -7.2973137 -8.7901553 10.889631 -439.00193 0 417600 -439.00211 -439.00211 -2.6204982 -13.362694 17.437997 -11.936798 -439.00211 0 417700 -439.00212 -439.00212 6.5673784 11.194312 4.57469 3.9331328 -439.00212 0 417800 -439.00213 -439.00213 1.6078484 -2.5876827 1.2012063 6.2100217 -439.00213 0 417900 -439.00213 -439.00213 -0.023541104 0.023655961 -0.039870311 -0.054408961 -439.00213 0 418000 -439.00213 -439.00213 -0.02083979 -0.026595249 -0.022957813 -0.012966306 -439.00213 0 418100 -439.00213 -439.00213 -0.010319809 -0.0072333487 -0.0082060706 -0.015520008 -439.00213 0 418200 -439.00213 -439.00213 5.5632452e-06 -5.6621424e-05 0.00017348491 -0.00010017375 -439.00213 0 418300 -439.00213 -439.00213 6.003073e-08 4.3202809e-08 5.7033769e-08 7.9855611e-08 -439.00213 0 418400 -439.00213 -439.00213 -1.6392088e-08 -2.8834145e-08 8.5118059e-09 -2.8853926e-08 -439.00213 0 418500 -439.00213 -439.00213 6.8981733e-09 7.0522637e-09 8.108126e-09 5.5341302e-09 -439.00213 0 418529 -439.00213 -439.00213 -2.9419199e-09 -3.8565006e-09 -4.1179803e-09 -8.5127883e-10 -439.00213 0 Loop time of 0.837889 on 1 procs for 1050 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 = -439.000777432 -439.00212638 -439.00212638 Force two-norm initial, final = 0.540548 7.18725e-12 Force max component initial, final = 0.515927 5.07271e-12 Final line search alpha, max atom move = 1 5.07271e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56886 | 0.56886 | 0.56886 | 0.0 | 67.89 Neigh | 0.083231 | 0.083231 | 0.083231 | 0.0 | 9.93 Comm | 0.035036 | 0.035036 | 0.035036 | 0.0 | 4.18 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.05 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.12 Other | | 0.1493 | | | 17.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 418529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418529 -439.04227 -439.04227 -270.99582 -82.18101 -185.67339 -545.13306 -439.04227 0 418600 -439.04448 -439.04448 -35.789466 -47.315584 -1.6452198 -58.407594 -439.04448 0 418700 -439.04454 -439.04454 4.887652 7.8548214 11.578423 -4.7702886 -439.04454 0 418800 -439.04455 -439.04455 0.46111605 0.49499501 0.62996625 0.25838689 -439.04455 0 418900 -439.04455 -439.04455 -0.0070353338 -0.0086339257 -0.024041596 0.011569521 -439.04455 0 419000 -439.04455 -439.04455 -0.0062326817 -0.0096689501 -0.0018967877 -0.0071323073 -439.04455 0 419100 -439.04455 -439.04455 -0.00014313282 -7.6449295e-05 -0.00025269202 -0.00010025715 -439.04455 0 419200 -439.04455 -439.04455 -5.2425126e-07 -6.6006961e-07 -3.4857585e-07 -5.6410833e-07 -439.04455 0 419300 -439.04455 -439.04455 -5.5250509e-08 -1.5297987e-07 -8.8203433e-08 7.5431774e-08 -439.04455 0 419319 -439.04455 -439.04455 4.4148127e-09 1.0211544e-08 -4.0344455e-09 7.0673397e-09 -439.04455 0 Loop time of 0.374941 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 = -439.04226786 -439.044549984 -439.044549984 Force two-norm initial, final = 0.735857 1.98244e-11 Force max component initial, final = 0.671559 1.25754e-11 Final line search alpha, max atom move = 1 1.25754e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2671 | 0.2671 | 0.2671 | 0.0 | 71.24 Neigh | 0.043621 | 0.043621 | 0.043621 | 0.0 | 11.63 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 4.73 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.05 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.18 Other | | 0.0456 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 173 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 : 419319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419319 -439.06796 -439.06796 -243.56566 87.932517 -325.19492 -493.43458 -439.06796 0 419400 -439.07007 -439.07007 -11.24177 -8.0441937 -3.1857131 -22.495402 -439.07007 0 419500 -439.07012 -439.07012 3.4395377 7.8694854 1.4141551 1.0349726 -439.07012 0 419600 -439.07013 -439.07013 3.7694564 4.2815396 1.4590094 5.5678203 -439.07013 0 419700 -439.07013 -439.07013 -1.101194 -1.725608 -0.72725961 -0.85071443 -439.07013 0 419800 -439.07013 -439.07013 0.056504457 0.0150531 0.06807039 0.086389881 -439.07013 0 419900 -439.07013 -439.07013 -0.024676826 -0.090506347 -0.0024768306 0.018952698 -439.07013 0 420000 -439.07013 -439.07013 -0.0020281347 -0.0017533223 -0.015438097 0.011107016 -439.07013 0 420100 -439.07013 -439.07013 -2.7958479e-06 -1.3176883e-05 -2.9847315e-05 3.4636655e-05 -439.07013 0 420200 -439.07013 -439.07013 -8.6060999e-11 -4.2627048e-08 1.163464e-07 -7.3977534e-08 -439.07013 0 420300 -439.07013 -439.07013 -2.2570032e-08 -3.9150095e-08 -1.8159465e-08 -1.0400536e-08 -439.07013 0 420362 -439.07013 -439.07013 2.5131981e-09 2.8170707e-09 1.5834681e-09 3.1390555e-09 -439.07013 0 Loop time of 0.62303 on 1 procs for 1043 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 = -439.06795874 -439.070125771 -439.070125771 Force two-norm initial, final = 0.751805 5.73738e-12 Force max component initial, final = 0.607749 3.8663e-12 Final line search alpha, max atom move = 1 3.8663e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45698 | 0.45698 | 0.45698 | 0.0 | 73.35 Neigh | 0.032825 | 0.032825 | 0.032825 | 0.0 | 5.27 Comm | 0.038234 | 0.038234 | 0.038234 | 0.0 | 6.14 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.05 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.16 Other | | 0.09368 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 420362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420362 -439.07531 -439.07531 -55.643241 459.84777 -340.30607 -286.47142 -439.07531 0 420400 -439.07645 -439.07645 3.1958161 7.8975684 -0.65173907 2.341619 -439.07645 0 420500 -439.07651 -439.07651 -3.0469819 0.79472871 -7.7877304 -2.147944 -439.07651 0 420600 -439.07652 -439.07652 -1.6069695 1.7557165 -2.7367904 -3.8398347 -439.07652 0 420700 -439.07652 -439.07652 -0.21517426 -0.028539626 -0.12989943 -0.48708371 -439.07652 0 420800 -439.07652 -439.07652 -0.023038592 0.013085219 -0.023313519 -0.058887476 -439.07652 0 420900 -439.07652 -439.07652 -0.022711689 0.021103378 0.026417462 -0.11565591 -439.07652 0 421000 -439.07652 -439.07652 -0.0054902277 0.0011398323 -0.011331708 -0.006278807 -439.07652 0 421100 -439.07652 -439.07652 0.12101894 0.14613013 0.2748546 -0.057927924 -439.07652 0 421200 -439.07652 -439.07652 0.0027706639 -0.0041033962 0.0085431764 0.0038722114 -439.07652 0 421300 -439.07652 -439.07652 2.0244511e-05 -2.978571e-05 -3.4021205e-05 0.00012454045 -439.07652 0 421400 -439.07652 -439.07652 1.48234e-07 1.2147433e-06 -5.2046852e-07 -2.4957274e-07 -439.07652 0 421500 -439.07652 -439.07652 1.2845399e-08 5.4814289e-09 2.3514861e-08 9.5399082e-09 -439.07652 0 421525 -439.07652 -439.07652 5.5081553e-09 -3.5662874e-09 5.8150442e-09 1.4275709e-08 -439.07652 0 Loop time of 0.961722 on 1 procs for 1163 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.075313613 -439.076520944 -439.076520944 Force two-norm initial, final = 0.7937 2.07234e-11 Force max component initial, final = 0.566265 1.75815e-11 Final line search alpha, max atom move = 1 1.75815e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75856 | 0.75856 | 0.75856 | 0.0 | 78.88 Neigh | 0.031462 | 0.031462 | 0.031462 | 0.0 | 3.27 Comm | 0.024041 | 0.024041 | 0.024041 | 0.0 | 2.50 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.12 Other | | 0.1461 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 421525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421525 -439.06284 -439.06284 148.57924 743.62663 -273.83833 -24.050583 -439.06284 0 421600 -439.0636 -439.0636 -17.964976 -6.8126025 -31.436275 -15.64605 -439.0636 0 421700 -439.06361 -439.06361 0.57040683 -0.13821554 -0.58588131 2.4353173 -439.06361 0 421800 -439.06362 -439.06362 3.3530991 9.4492932 3.3128369 -2.7028327 -439.06362 0 421900 -439.06362 -439.06362 -0.070228266 -0.064288465 0.074188892 -0.22058523 -439.06362 0 422000 -439.06363 -439.06363 0.41086046 2.1972285 1.2528625 -2.2175096 -439.06363 0 422100 -439.06363 -439.06363 -0.027608274 0.052589597 0.36869933 -0.50411375 -439.06363 0 422200 -439.06363 -439.06363 0.099309874 0.24995824 0.016621951 0.031349427 -439.06363 0 422300 -439.06363 -439.06363 0.0022480234 0.0015645913 0.0026726466 0.0025068322 -439.06363 0 422400 -439.06363 -439.06363 0.0003009239 0.00075458766 0.00041630328 -0.00026811923 -439.06363 0 422500 -439.06363 -439.06363 2.3168333e-05 4.7752113e-05 -4.0679453e-05 6.2432338e-05 -439.06363 0 422600 -439.06363 -439.06363 -5.3950994e-07 -4.1289452e-07 -5.6994226e-07 -6.3569304e-07 -439.06363 0 422700 -439.06363 -439.06363 -4.7343096e-09 -1.1262212e-08 -4.37401e-09 1.4332933e-09 -439.06363 0 422800 -439.06363 -439.06363 3.5328354e-09 1.8091948e-09 9.1409943e-09 -3.5168288e-10 -439.06363 0 422811 -439.06363 -439.06363 -1.1800233e-09 -2.3675186e-09 -7.8668944e-10 -3.8586182e-10 -439.06363 0 Loop time of 0.780558 on 1 procs for 1286 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 = -439.062840486 -439.063625923 -439.063625923 Force two-norm initial, final = 0.97751 3.6108e-12 Force max component initial, final = 0.915639 2.913e-12 Final line search alpha, max atom move = 1 2.913e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62652 | 0.62652 | 0.62652 | 0.0 | 80.27 Neigh | 0.041148 | 0.041148 | 0.041148 | 0.0 | 5.27 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 3.68 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.05 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.16 Other | | 0.08251 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 150 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 : 422811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422811 -439.04292 -439.04292 210.12577 699.87846 -219.43836 149.9372 -439.04292 0 422900 -439.04376 -439.04376 -4.1958071 -6.6724488 -2.4619543 -3.4530182 -439.04376 0 423000 -439.04377 -439.04377 1.1198395 -0.13960852 1.1710588 2.3280682 -439.04377 0 423100 -439.04377 -439.04377 -0.26219359 -0.17094236 -0.10607553 -0.50956289 -439.04377 0 423200 -439.04377 -439.04377 -0.018057124 -0.052939328 -0.051019563 0.049787519 -439.04377 0 423300 -439.04377 -439.04377 -0.010869163 -0.01469114 -0.00080056181 -0.017115787 -439.04377 0 423400 -439.04377 -439.04377 -0.042042739 -0.062555722 -0.094043651 0.030471155 -439.04377 0 423500 -439.04377 -439.04377 -0.0031223952 -0.01444534 0.0064034967 -0.0013253425 -439.04377 0 423600 -439.04377 -439.04377 7.6598124e-05 -0.0012801683 0.0027659639 -0.0012560011 -439.04377 0 423634 -439.04377 -439.04377 2.6411729e-05 4.0547452e-05 1.7517405e-05 2.117033e-05 -439.04377 0 Loop time of 0.491878 on 1 procs for 823 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.042920421 -439.043770072 -439.043770072 Force two-norm initial, final = 0.924024 8.23382e-08 Force max component initial, final = 0.861856 4.99035e-08 Final line search alpha, max atom move = 1 4.99035e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36963 | 0.36963 | 0.36963 | 0.0 | 75.15 Neigh | 0.024894 | 0.024894 | 0.024894 | 0.0 | 5.06 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 6.58 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.08 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.17 Other | | 0.06375 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 423634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423634 -439.03278 -439.03278 35.869822 211.94411 -221.12923 116.79459 -439.03278 0 423700 -439.0332 -439.0332 5.8760223 8.5965723 2.6878874 6.3436071 -439.0332 0 423800 -439.03322 -439.03322 -0.09355221 0.22069583 0.12400487 -0.62535734 -439.03322 0 423900 -439.03322 -439.03322 -2.3800144 -2.0092568 -3.1182166 -2.0125699 -439.03322 0 424000 -439.03322 -439.03322 0.066131979 -0.30316799 0.25271285 0.24885107 -439.03322 0 424100 -439.03322 -439.03322 0.026398087 0.042247611 0.049910215 -0.012963566 -439.03322 0 424200 -439.03322 -439.03322 0.066948098 0.13408214 0.023574887 0.043187269 -439.03322 0 424300 -439.03322 -439.03322 0.021111149 0.023984635 0.035941232 0.0034075802 -439.03322 0 424340 -439.03322 -439.03322 0.0017255652 0.0025588417 0.00074161355 0.0018762405 -439.03322 0 Loop time of 0.707555 on 1 procs for 706 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.032784095 -439.033218779 -439.033218779 Force two-norm initial, final = 0.407303 2.31386e-05 Force max component initial, final = 0.272358 4.70728e-06 Final line search alpha, max atom move = 1 4.70728e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55423 | 0.55423 | 0.55423 | 0.0 | 78.33 Neigh | 0.040008 | 0.040008 | 0.040008 | 0.0 | 5.65 Comm | 0.027618 | 0.027618 | 0.027618 | 0.0 | 3.90 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.10 Other | | 0.08476 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 424340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424340 -439.02524 -439.02524 -185.77667 -381.48528 -221.86065 46.015929 -439.02524 0 424400 -439.02533 -439.02533 -0.62195862 -0.032160611 -1.1232539 -0.71046133 -439.02533 0 424500 -439.02533 -439.02533 -0.20910671 -0.11342785 -0.28120574 -0.23268654 -439.02533 0 424600 -439.02533 -439.02533 -0.11475803 -0.054199358 -0.16852338 -0.12155135 -439.02533 0 424700 -439.02533 -439.02533 -0.012152355 0.012127669 -0.015830849 -0.032753884 -439.02533 0 424800 -439.02533 -439.02533 -0.081501432 -0.10632058 -0.084049727 -0.054133989 -439.02533 0 424900 -439.02533 -439.02533 -0.02159659 -0.0079266909 -0.042161363 -0.014701716 -439.02533 0 425000 -439.02533 -439.02533 0.0034378462 -0.016312751 0.0096571472 0.016969142 -439.02533 0 425100 -439.02533 -439.02533 0.0027668221 0.0057388595 -0.0049265455 0.0074881523 -439.02533 0 425200 -439.02533 -439.02533 7.4776093e-05 7.3151251e-05 7.8951173e-05 7.2225856e-05 -439.02533 0 425300 -439.02533 -439.02533 7.8524681e-09 2.2746748e-08 -3.0277969e-10 1.1134362e-09 -439.02533 0 425400 -439.02533 -439.02533 1.2627278e-08 1.2229975e-08 2.2032545e-08 3.6193151e-09 -439.02533 0 425500 -439.02533 -439.02533 -1.3149585e-10 -6.9134024e-10 3.3072588e-10 -3.3873186e-11 -439.02533 0 425524 -439.02533 -439.02533 5.2608754e-10 6.4845647e-10 6.1097374e-10 3.188324e-10 -439.02533 0 Loop time of 0.923459 on 1 procs for 1184 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.025244495 -439.02533043 -439.02533043 Force two-norm initial, final = 0.546671 1.4391e-12 Force max component initial, final = 0.469895 7.98864e-13 Final line search alpha, max atom move = 1 7.98864e-13 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74098 | 0.74098 | 0.74098 | 0.0 | 80.24 Neigh | 0.0048139 | 0.0048139 | 0.0048139 | 0.0 | 0.52 Comm | 0.076735 | 0.076735 | 0.076735 | 0.0 | 8.31 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.05 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.13 Other | | 0.09926 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 425524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425524 -438.99582 -438.99582 -174.42786 -573.68025 -155.21534 205.612 -438.99582 0 425600 -438.99647 -438.99647 -0.44488236 4.8168406 2.0713758 -8.2228635 -438.99647 0 425700 -438.99649 -438.99649 -0.69289432 0.077461988 -0.060625487 -2.0955194 -438.99649 0 425800 -438.99649 -438.99649 1.0517317 1.1219757 1.1982794 0.83493982 -438.99649 0 425900 -438.99649 -438.99649 -0.023523426 -0.038405153 -0.059180842 0.027015716 -438.99649 0 426000 -438.99649 -438.99649 -5.6698085e-05 -1.2596137e-05 -7.9216246e-05 -7.8281872e-05 -438.99649 0 426083 -438.99649 -438.99649 2.6884838e-06 -8.6645387e-06 1.8303364e-05 -1.5733734e-06 -438.99649 0 Loop time of 0.299885 on 1 procs for 559 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 = -438.995821511 -438.996487894 -438.996487894 Force two-norm initial, final = 0.779072 2.85752e-08 Force max component initial, final = 0.706553 2.2538e-08 Final line search alpha, max atom move = 1 2.2538e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22174 | 0.22174 | 0.22174 | 0.0 | 73.94 Neigh | 0.023821 | 0.023821 | 0.023821 | 0.0 | 7.94 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 4.89 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.05 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.19 Other | | 0.03894 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 78 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 : 426083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426083 -438.9339 -438.9339 -25.874323 -456.34495 -85.727117 464.4491 -438.9339 0 426100 -438.93523 -438.93523 -70.457167 -241.07598 -43.153587 72.858068 -438.93523 0 426200 -438.93546 -438.93546 2.2023529 -6.7461106 8.7224139 4.6307555 -438.93546 0 426300 -438.93548 -438.93548 5.5121202 2.0595844 5.2071506 9.2696257 -438.93548 0 426400 -438.93548 -438.93548 -0.11670919 -0.43381562 0.45577334 -0.37208528 -438.93548 0 426500 -438.93548 -438.93548 -0.36761245 -0.022867947 0.48792165 -1.5678911 -438.93548 0 426600 -438.93548 -438.93548 -0.011778803 -0.031118719 0.015131338 -0.01934903 -438.93548 0 426700 -438.93548 -438.93548 -0.04227933 -0.064789707 -0.011340467 -0.050707816 -438.93548 0 426800 -438.93548 -438.93548 -0.0048118503 -0.0019144142 0.0015353414 -0.014056478 -438.93548 0 426900 -438.93548 -438.93548 -8.8655177e-05 -7.6265311e-05 -5.4916862e-05 -0.00013478336 -438.93548 0 427000 -438.93548 -438.93548 -7.5115635e-08 -5.5297426e-08 -1.8303869e-08 -1.5174561e-07 -438.93548 0 427100 -438.93548 -438.93548 -3.0859973e-09 -2.5911856e-08 1.0562809e-09 1.5597583e-08 -438.93548 0 427193 -438.93548 -438.93548 -3.5786613e-10 -9.7422082e-10 2.0908626e-11 -1.2028621e-10 -438.93548 0 Loop time of 0.963902 on 1 procs for 1110 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 = -438.93389829 -438.935483984 -438.935483984 Force two-norm initial, final = 0.821692 2.21128e-12 Force max component initial, final = 0.57196 1.20032e-12 Final line search alpha, max atom move = 1 1.20032e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73314 | 0.73314 | 0.73314 | 0.0 | 76.06 Neigh | 0.058594 | 0.058594 | 0.058594 | 0.0 | 6.08 Comm | 0.034047 | 0.034047 | 0.034047 | 0.0 | 3.53 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.03 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.10 Other | | 0.1368 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 123 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 : 427193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427193 -438.85012 -438.85012 16.831822 -420.24176 -100.81956 571.55679 -438.85012 0 427200 -438.85142 -438.85142 227.3495 117.35039 512.78087 51.917222 -438.85142 0 427300 -438.85214 -438.85214 -17.722755 -14.817604 -14.091489 -24.259171 -438.85214 0 427400 -438.85216 -438.85216 7.2518709 9.8781456 4.3076351 7.5698321 -438.85216 0 427500 -438.85216 -438.85216 0.45360002 0.59693246 0.32148863 0.44237897 -438.85216 0 427600 -438.85216 -438.85216 -0.00057324489 0.022751846 0.012400501 -0.036872082 -438.85216 0 427607 -438.85216 -438.85216 -0.02280797 -0.0046645784 0.0080267917 -0.071786123 -438.85216 0 Loop time of 0.210389 on 1 procs for 414 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 = -438.850123927 -438.852161453 -438.852161453 Force two-norm initial, final = 0.898109 0.000109346 Force max component initial, final = 0.703853 8.83668e-05 Final line search alpha, max atom move = 1 8.83668e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14959 | 0.14959 | 0.14959 | 0.0 | 71.10 Neigh | 0.027973 | 0.027973 | 0.027973 | 0.0 | 13.30 Comm | 0.0095074 | 0.0095074 | 0.0095074 | 0.0 | 4.52 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.08 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.18 Other | | 0.02278 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 427607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427607 -438.76268 -438.76268 -48.369811 -512.60527 -160.50944 528.00527 -438.76268 0 427700 -438.76431 -438.76431 -13.02473 -24.285984 -11.767672 -3.0205335 -438.76431 0 427800 -438.76435 -438.76435 0.50284167 0.67600289 0.75664483 0.075877303 -438.76435 0 427900 -438.76435 -438.76435 10.014155 8.3290159 11.960041 9.7534088 -438.76435 0 428000 -438.76435 -438.76435 -0.24480018 -0.42368243 -0.31726318 0.0065450805 -438.76435 0 428100 -438.76435 -438.76435 -0.053548532 -0.022177811 -0.056183422 -0.082284362 -438.76435 0 428200 -438.76435 -438.76435 -0.045386673 -0.049970975 -0.044392987 -0.041796059 -438.76435 0 428300 -438.76435 -438.76435 -0.0069251553 0.027837562 -0.0078076356 -0.040805392 -438.76435 0 428400 -438.76435 -438.76435 -0.00062220604 -0.00049795719 -0.0028415673 0.0014729063 -438.76435 0 428500 -438.76435 -438.76435 -9.1937962e-05 -0.00011760287 -0.00010816094 -5.0050076e-05 -438.76435 0 428588 -438.76435 -438.76435 4.4603882e-06 4.9278453e-06 2.7991848e-06 5.6541345e-06 -438.76435 0 Loop time of 0.595545 on 1 procs for 981 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 = -438.762681473 -438.764348349 -438.764348349 Force two-norm initial, final = 0.938976 1.19481e-08 Force max component initial, final = 0.650239 6.96001e-09 Final line search alpha, max atom move = 1 6.96001e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4461 | 0.4461 | 0.4461 | 0.0 | 74.91 Neigh | 0.027663 | 0.027663 | 0.027663 | 0.0 | 4.64 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 3.45 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.05 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.15 Other | | 0.09998 | | | 16.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 114 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 : 428588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428588 -438.68305 -438.68305 -43.158344 -486.28625 -154.98309 511.7943 -438.68305 0 428600 -438.68418 -438.68418 17.979779 26.285491 -13.148689 40.802536 -438.68418 0 428700 -438.68445 -438.68445 6.074047 5.773375 13.522086 -1.0733204 -438.68445 0 428800 -438.68447 -438.68447 12.285017 5.7547714 36.230316 -5.1300368 -438.68447 0 428900 -438.68448 -438.68448 0.18981969 0.15303128 0.19146297 0.22496482 -438.68448 0 429000 -438.68448 -438.68448 -0.003261418 0.032779105 -0.029350621 -0.013212738 -438.68448 0 429100 -438.68448 -438.68448 -0.01344777 -0.011950504 -0.018840121 -0.0095526839 -438.68448 0 429200 -438.68448 -438.68448 -0.0022830872 -0.00060851588 -0.0023670069 -0.0038737389 -438.68448 0 429284 -438.68448 -438.68448 -0.0055332306 0.011277601 -0.030219691 0.0023423983 -438.68448 0 Loop time of 0.751269 on 1 procs for 696 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.683046933 -438.684477764 -438.684477764 Force two-norm initial, final = 0.900695 4.18734e-05 Force max component initial, final = 0.630273 3.72144e-05 Final line search alpha, max atom move = 1 3.72144e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59537 | 0.59537 | 0.59537 | 0.0 | 79.25 Neigh | 0.042288 | 0.042288 | 0.042288 | 0.0 | 5.63 Comm | 0.032538 | 0.032538 | 0.032538 | 0.0 | 4.33 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.10 Other | | 0.08002 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 106 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 : 429284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429284 -438.61472 -438.61472 24.062896 -363.87976 -90.980652 527.0491 -438.61472 0 429300 -438.61594 -438.61594 -144.8057 -276.97938 -64.850922 -92.586798 -438.61594 0 429400 -438.61612 -438.61612 -3.2313774 -5.4915744 -2.6833972 -1.5191606 -438.61612 0 429500 -438.61614 -438.61614 -1.8637217 -2.4600327 -1.8693291 -1.2618032 -438.61614 0 429600 -438.61614 -438.61614 -0.044612078 -0.24376171 0.22560805 -0.11568257 -438.61614 0 429700 -438.61614 -438.61614 0.016177852 -0.02288056 0.059140505 0.012273611 -438.61614 0 429748 -438.61614 -438.61614 0.016935852 0.0235024 0.0039825182 0.023322637 -438.61614 0 Loop time of 0.590841 on 1 procs for 464 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 = -438.614721116 -438.616141076 -438.616141076 Force two-norm initial, final = 0.809504 4.40929e-05 Force max component initial, final = 0.649059 2.89541e-05 Final line search alpha, max atom move = 1 2.89541e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42021 | 0.42021 | 0.42021 | 0.0 | 71.12 Neigh | 0.048874 | 0.048874 | 0.048874 | 0.0 | 8.27 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 2.47 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.1065 | | | 18.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 144 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 : 429748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429748 -438.55917 -438.55917 65.674142 -258.96425 -38.414054 494.40073 -438.55917 0 429800 -438.56032 -438.56032 6.5245287 2.6160431 11.981407 4.9761363 -438.56032 0 429900 -438.56038 -438.56038 -6.5816932 -4.7991068 -7.9562931 -6.9896797 -438.56038 0 430000 -438.56038 -438.56038 3.5846842 3.1645785 2.9902064 4.5992675 -438.56038 0 430100 -438.56038 -438.56038 -0.018641769 -9.7323515e-05 -0.24543416 0.18960618 -438.56038 0 430200 -438.56038 -438.56038 0.021968444 0.016855511 0.0033305009 0.045719321 -438.56038 0 430300 -438.56038 -438.56038 0.034665846 0.05866479 0.087588446 -0.042255699 -438.56038 0 430400 -438.56038 -438.56038 0.056159062 0.032109701 0.076075882 0.060291603 -438.56038 0 430500 -438.56038 -438.56038 -0.00078370942 0.00024868136 -0.0033867962 0.00078698656 -438.56038 0 430600 -438.56038 -438.56038 0.00016174967 -0.00010768321 0.00059045113 2.4810935e-06 -438.56038 0 430700 -438.56038 -438.56038 -3.6892386e-06 5.1021896e-06 -8.4710297e-06 -7.6988757e-06 -438.56038 0 430783 -438.56038 -438.56038 2.9496296e-07 2.9574962e-06 7.0763592e-07 -2.7802433e-06 -438.56038 0 Loop time of 1.08644 on 1 procs for 1035 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 = -438.559169382 -438.560380859 -438.560380859 Force two-norm initial, final = 0.7023 5.41224e-09 Force max component initial, final = 0.608877 3.64345e-09 Final line search alpha, max atom move = 1 3.64345e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77897 | 0.77897 | 0.77897 | 0.0 | 71.70 Neigh | 0.078397 | 0.078397 | 0.078397 | 0.0 | 7.22 Comm | 0.030848 | 0.030848 | 0.030848 | 0.0 | 2.84 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.13 Other | | 0.1963 | | | 18.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 430783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430783 -438.51775 -438.51775 74.887601 -174.51591 -15.535118 414.71383 -438.51775 0 430800 -438.51843 -438.51843 89.55751 72.946342 12.477321 183.24887 -438.51843 0 430900 -438.51859 -438.51859 -0.33813288 7.7959234 -10.165115 1.3547929 -438.51859 0 431000 -438.5186 -438.5186 1.6688141 3.3268556 1.631676 0.047910689 -438.5186 0 431100 -438.5186 -438.5186 -0.25953932 0.021858893 -0.90920639 0.10872955 -438.5186 0 431200 -438.5186 -438.5186 -0.022484822 -0.03166037 0.11612264 -0.15191673 -438.5186 0 431300 -438.5186 -438.5186 0.00075646359 0.00011616222 0.00072047508 0.0014327535 -438.5186 0 431400 -438.5186 -438.5186 -1.3821452e-05 -2.0768501e-05 -9.7416409e-06 -1.0954215e-05 -438.5186 0 431500 -438.5186 -438.5186 4.9506457e-07 3.3965902e-07 4.1257119e-07 7.329635e-07 -438.5186 0 431577 -438.5186 -438.5186 -2.0632354e-10 -2.3564673e-10 3.2989325e-09 -3.6822564e-09 -438.5186 0 Loop time of 0.881206 on 1 procs for 794 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.517752309 -438.518597002 -438.518597002 Force two-norm initial, final = 0.566376 9.29246e-12 Force max component initial, final = 0.510772 4.53446e-12 Final line search alpha, max atom move = 1 4.53446e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68251 | 0.68251 | 0.68251 | 0.0 | 77.45 Neigh | 0.046914 | 0.046914 | 0.046914 | 0.0 | 5.32 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 2.78 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.04 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.12 Other | | 0.1259 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 431577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431577 -438.49064 -438.49064 53.567375 -113.4984 -15.543102 289.74363 -438.49064 0 431600 -438.49101 -438.49101 -7.6598157 -5.5610304 -5.0135532 -12.404863 -438.49101 0 431700 -438.49107 -438.49107 0.82235225 1.5069579 0.097406716 0.86269218 -438.49107 0 431800 -438.49107 -438.49107 9.7732042 3.559395 6.6046818 19.155536 -438.49107 0 431900 -438.49107 -438.49107 -0.21197677 -0.16967149 -0.20578764 -0.26047117 -438.49107 0 432000 -438.49107 -438.49107 -0.11486067 -0.082963639 -0.14294992 -0.11866845 -438.49107 0 432100 -438.49107 -438.49107 -0.0012066759 -0.0010705333 -0.0016090678 -0.00094042668 -438.49107 0 432200 -438.49107 -438.49107 -9.6397128e-05 0.00010015018 -0.00024943663 -0.00013990494 -438.49107 0 432267 -438.49107 -438.49107 4.8122127e-06 -8.9499524e-07 -4.3010682e-06 1.9632702e-05 -438.49107 0 Loop time of 0.822609 on 1 procs for 690 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.490639344 -438.491070819 -438.491070819 Force two-norm initial, final = 0.392664 2.62294e-08 Force max component initial, final = 0.356879 2.41792e-08 Final line search alpha, max atom move = 1 2.41792e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64953 | 0.64953 | 0.64953 | 0.0 | 78.96 Neigh | 0.049948 | 0.049948 | 0.049948 | 0.0 | 6.07 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 4.18 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.05 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.10 Other | | 0.08753 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 118 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 : 432267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432267 -438.47682 -438.47682 22.262411 -65.073149 -14.03971 145.90009 -438.47682 0 432300 -438.47694 -438.47694 -8.8853968 -27.161555 0.7291188 -0.22375384 -438.47694 0 432400 -438.47694 -438.47694 -1.9803344 -2.8725119 -0.97565955 -2.0928318 -438.47694 0 432500 -438.47695 -438.47695 -0.17076402 -0.2003117 -0.14483634 -0.16714403 -438.47695 0 432600 -438.47695 -438.47695 -0.14332472 -0.21780195 -0.19496136 -0.017210865 -438.47695 0 432700 -438.47695 -438.47695 -0.010990762 0.0077662442 0.14263338 -0.18337191 -438.47695 0 432800 -438.47695 -438.47695 -0.00035702044 -0.00097531244 -0.00053470557 0.00043895668 -438.47695 0 432900 -438.47695 -438.47695 -0.00037041736 -0.00031410593 -0.00047336332 -0.00032378284 -438.47695 0 433000 -438.47695 -438.47695 -2.9632063e-06 -2.6617537e-06 -3.2942231e-06 -2.9336421e-06 -438.47695 0 433100 -438.47695 -438.47695 -1.5121408e-08 -2.5961271e-09 -5.4295597e-08 1.15275e-08 -438.47695 0 433200 -438.47695 -438.47695 -5.1267617e-10 -1.0136768e-09 -2.1698468e-09 1.645495e-09 -438.47695 0 433237 -438.47695 -438.47695 4.5286522e-09 3.9314131e-09 4.5760255e-09 5.078518e-09 -438.47695 0 Loop time of 0.920081 on 1 procs for 970 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 = -438.476819639 -438.476946444 -438.476946444 Force two-norm initial, final = 0.202615 9.78872e-12 Force max component initial, final = 0.179714 6.25514e-12 Final line search alpha, max atom move = 1 6.25514e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.705 | 0.705 | 0.705 | 0.0 | 76.62 Neigh | 0.021771 | 0.021771 | 0.021771 | 0.0 | 2.37 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 5.32 Output | 0.0020356 | 0.0020356 | 0.0020356 | 0.0 | 0.22 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.18 Other | | 0.1407 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 433237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433237 -438.47539 -438.47539 1.5642241 -8.0255997 -2.322772 15.041044 -438.47539 0 433300 -438.47541 -438.47541 2.5187392 1.2876397 3.4957844 2.7727933 -438.47541 0 433400 -438.47541 -438.47541 0.73887237 1.7695708 -0.50894553 0.95599182 -438.47541 0 433500 -438.47541 -438.47541 0.2221248 0.080373607 0.2684863 0.3175145 -438.47541 0 433600 -438.47541 -438.47541 -0.010191182 0.32355977 -0.40151821 0.047384889 -438.47541 0 433700 -438.47541 -438.47541 -0.025286256 0.063888604 -0.039192659 -0.10055471 -438.47541 0 433763 -438.47541 -438.47541 0.052422294 0.024682206 0.078543886 0.054040788 -438.47541 0 Loop time of 0.612859 on 1 procs for 526 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 = -438.475390986 -438.47541128 -438.47541128 Force two-norm initial, final = 0.0278326 0.000127659 Force max component initial, final = 0.0185273 9.67493e-05 Final line search alpha, max atom move = 1 9.67493e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49918 | 0.49918 | 0.49918 | 0.0 | 81.45 Neigh | 0.026662 | 0.026662 | 0.026662 | 0.0 | 4.35 Comm | 0.013718 | 0.013718 | 0.013718 | 0.0 | 2.24 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.04 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.07235 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 433763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433763 -438.4863 -438.4863 -14.138714 53.024523 12.991203 -108.43187 -438.4863 0 433800 -438.48637 -438.48637 -4.2919599 -4.4847314 -2.6773244 -5.713824 -438.48637 0 433900 -438.48637 -438.48637 -1.544012 -4.9256336 1.5162131 -1.2226154 -438.48637 0 434000 -438.48638 -438.48638 -0.14864424 -0.65386046 -0.25209463 0.46002235 -438.48638 0 434100 -438.48638 -438.48638 0.12466567 -0.032181123 0.17899865 0.22717947 -438.48638 0 434200 -438.48638 -438.48638 -0.10588941 -0.23870005 0.083157096 -0.16212529 -438.48638 0 434300 -438.48638 -438.48638 -0.0059673875 0.0014209664 -0.0049257474 -0.014397382 -438.48638 0 434400 -438.48638 -438.48638 -0.047348506 -0.015842499 -0.10766858 -0.018534445 -438.48638 0 434500 -438.48638 -438.48638 6.1719071e-05 7.1818331e-05 -0.00030438352 0.0004177224 -438.48638 0 434600 -438.48638 -438.48638 8.8731479e-07 1.7432127e-07 1.094387e-06 1.3932361e-06 -438.48638 0 434700 -438.48638 -438.48638 5.1663865e-10 -6.7832438e-09 -8.2614923e-09 1.6594652e-08 -438.48638 0 434800 -438.48638 -438.48638 1.8425044e-09 7.3914543e-10 1.0137304e-09 3.7746374e-09 -438.48638 0 434805 -438.48638 -438.48638 -4.6979185e-09 -7.8515859e-09 -4.0176909e-09 -2.2244786e-09 -438.48638 0 Loop time of 0.875148 on 1 procs for 1042 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 = -438.486296187 -438.486375663 -438.486375663 Force two-norm initial, final = 0.153521 1.12559e-11 Force max component initial, final = 0.133565 9.67087e-12 Final line search alpha, max atom move = 1 9.67087e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68597 | 0.68597 | 0.68597 | 0.0 | 78.38 Neigh | 0.013727 | 0.013727 | 0.013727 | 0.0 | 1.57 Comm | 0.053559 | 0.053559 | 0.053559 | 0.0 | 6.12 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.04 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.14 Other | | 0.1203 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 44 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 : 434805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434805 -438.51016 -438.51016 -40.712152 102.62161 18.571656 -243.32972 -438.51016 0 434900 -438.51048 -438.51048 -2.8904186 -8.0988441 2.2214509 -2.7938626 -438.51048 0 435000 -438.51049 -438.51049 0.12160806 0.58720398 -0.09988478 -0.122495 -438.51049 0 435100 -438.51049 -438.51049 0.067773991 -0.016757938 0.03340014 0.18667977 -438.51049 0 435200 -438.51049 -438.51049 0.048046554 0.060871397 0.018359263 0.064909002 -438.51049 0 435300 -438.51049 -438.51049 0.00057006848 0.0042522663 -0.0011440976 -0.0013979633 -438.51049 0 435400 -438.51049 -438.51049 0.00058288669 0.0002883743 -0.0003863824 0.0018466682 -438.51049 0 435475 -438.51049 -438.51049 -7.1599189e-06 3.1824354e-05 -2.9571793e-05 -2.3732318e-05 -438.51049 0 Loop time of 0.589649 on 1 procs for 670 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.510163829 -438.510490775 -438.510490775 Force two-norm initial, final = 0.333495 6.21631e-08 Force max component initial, final = 0.299726 3.91948e-08 Final line search alpha, max atom move = 1 3.91948e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45738 | 0.45738 | 0.45738 | 0.0 | 77.57 Neigh | 0.026854 | 0.026854 | 0.026854 | 0.0 | 4.55 Comm | 0.034104 | 0.034104 | 0.034104 | 0.0 | 5.78 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.04 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.15 Other | | 0.07017 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 96 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 : 435475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435475 -438.54803 -438.54803 -62.79374 157.86809 19.553862 -365.80317 -438.54803 0 435500 -438.54866 -438.54866 34.19334 94.820088 7.2142955 0.54563696 -438.54866 0 435600 -438.54872 -438.54872 0.3494325 0.060779521 -1.0485182 2.0360362 -438.54872 0 435700 -438.54873 -438.54873 2.6019067 0.85374256 3.6288681 3.3231094 -438.54873 0 435800 -438.54873 -438.54873 -0.19235314 -0.81045128 0.032862888 0.20052898 -438.54873 0 435900 -438.54873 -438.54873 0.0014775777 0.0016348998 0.0014021319 0.0013957013 -438.54873 0 436000 -438.54873 -438.54873 -4.9197114e-05 0.0005464689 7.0419121e-05 -0.00076447936 -438.54873 0 436100 -438.54873 -438.54873 -2.0715725e-07 2.2825313e-06 -2.1808085e-06 -7.231945e-07 -438.54873 0 436200 -438.54873 -438.54873 1.2901831e-08 2.1311148e-08 -5.9620486e-09 2.3356392e-08 -438.54873 0 436300 -438.54873 -438.54873 1.0066419e-08 2.5438442e-08 -1.4787769e-08 1.9548585e-08 -438.54873 0 436400 -438.54873 -438.54873 2.3822915e-08 5.8972434e-08 3.1095511e-08 -1.8599199e-08 -438.54873 0 436500 -438.54873 -438.54873 1.6365942e-08 2.4064083e-08 2.1997841e-08 3.0359027e-09 -438.54873 0 436540 -438.54873 -438.54873 5.1149483e-09 7.9047324e-09 1.386275e-09 6.0538373e-09 -438.54873 0 Loop time of 0.909772 on 1 procs for 1065 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.548026583 -438.548728852 -438.548728852 Force two-norm initial, final = 0.501582 2.17544e-11 Force max component initial, final = 0.450568 9.73428e-12 Final line search alpha, max atom move = 1 9.73428e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75585 | 0.75585 | 0.75585 | 0.0 | 83.08 Neigh | 0.030789 | 0.030789 | 0.030789 | 0.0 | 3.38 Comm | 0.04247 | 0.04247 | 0.04247 | 0.0 | 4.67 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.03 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.14 Other | | 0.07907 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 104 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 : 436540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436540 -438.6001 -438.6001 -60.140372 234.47796 33.595653 -448.49473 -438.6001 0 436600 -438.60112 -438.60112 4.0928998 1.2785827 2.0007044 8.9994124 -438.60112 0 436700 -438.60117 -438.60117 1.5419503 0.51578881 0.3884315 3.7216305 -438.60117 0 436800 -438.60117 -438.60117 0.13118045 0.21162009 0.17085146 0.011069814 -438.60117 0 436900 -438.60117 -438.60117 0.3166449 0.87671159 -0.99599209 1.0692152 -438.60117 0 437000 -438.60117 -438.60117 0.016196056 0.0065617176 0.034022477 0.0080039732 -438.60117 0 437100 -438.60117 -438.60117 0.00969884 0.0062393949 0.015605789 0.007251336 -438.60117 0 437200 -438.60117 -438.60117 0.00011763617 8.9318171e-05 0.00016209983 0.0001014905 -438.60117 0 437300 -438.60117 -438.60117 3.3979655e-08 -5.5869414e-09 -2.3596652e-09 1.0988557e-07 -438.60117 0 437395 -438.60117 -438.60117 7.7019402e-09 1.2987379e-08 4.6453933e-09 5.473048e-09 -438.60117 0 Loop time of 0.972285 on 1 procs for 855 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 = -438.600097623 -438.601167169 -438.601167169 Force two-norm initial, final = 0.636469 1.92173e-11 Force max component initial, final = 0.552387 1.5991e-11 Final line search alpha, max atom move = 1 1.5991e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77335 | 0.77335 | 0.77335 | 0.0 | 79.54 Neigh | 0.057655 | 0.057655 | 0.057655 | 0.0 | 5.93 Comm | 0.020087 | 0.020087 | 0.020087 | 0.0 | 2.07 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.03 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.10 Other | | 0.1199 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 113 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 : 437395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437395 -438.66525 -438.66525 -24.372556 333.37767 77.289037 -483.78438 -438.66525 0 437400 -438.66564 -438.66564 -126.70765 17.199343 -66.179793 -331.14249 -438.66564 0 437500 -438.66652 -438.66652 -0.7382539 -4.6464151 0.091152901 2.3405005 -438.66652 0 437600 -438.66655 -438.66655 -0.42781923 -0.17515138 -0.3506745 -0.7576318 -438.66655 0 437700 -438.66655 -438.66655 0.073373775 -0.19884302 -0.21060447 0.62956882 -438.66655 0 437800 -438.66655 -438.66655 -0.078403222 -0.18698213 0.042811828 -0.091039359 -438.66655 0 437900 -438.66655 -438.66655 -0.054011499 0.030280787 -0.087528266 -0.10478702 -438.66655 0 438000 -438.66655 -438.66655 -0.031265654 -0.074983161 -0.018086536 -0.00072726435 -438.66655 0 438100 -438.66655 -438.66655 -0.10305288 -0.093775636 -0.12807715 -0.087305862 -438.66655 0 438200 -438.66655 -438.66655 -0.00162568 -0.0032813712 0.0003211883 -0.0019168571 -438.66655 0 438300 -438.66655 -438.66655 -0.003065542 -0.0035241245 -0.0027528538 -0.0029196478 -438.66655 0 438319 -438.66655 -438.66655 0.00019459925 0.00028165835 0.00010954237 0.00019259703 -438.66655 0 Loop time of 1.05989 on 1 procs for 924 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 = -438.665252288 -438.666549913 -438.666549913 Force two-norm initial, final = 0.741235 8.03206e-07 Force max component initial, final = 0.595812 3.46754e-07 Final line search alpha, max atom move = 1 3.46754e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81513 | 0.81513 | 0.81513 | 0.0 | 76.91 Neigh | 0.043357 | 0.043357 | 0.043357 | 0.0 | 4.09 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 2.23 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.03 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.11 Other | | 0.1763 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 438319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438319 -438.74242 -438.74242 46.927101 462.58802 143.82957 -465.63629 -438.74242 0 438400 -438.74368 -438.74368 -31.397251 -14.988724 -23.194512 -56.008518 -438.74368 0 438500 -438.7437 -438.7437 -0.68434099 -1.7047176 0.12926093 -0.47756628 -438.7437 0 438600 -438.7437 -438.7437 -0.54874789 -0.5695057 -0.45087748 -0.62586048 -438.7437 0 438700 -438.7437 -438.7437 0.0038179206 0.0069602495 0.0033324218 0.0011610903 -438.7437 0 438800 -438.7437 -438.7437 0.00017949648 8.3148053e-05 -0.0018304749 0.0022858163 -438.7437 0 438900 -438.7437 -438.7437 8.2067064e-06 1.3131038e-05 1.4513002e-05 -3.0239204e-06 -438.7437 0 439000 -438.7437 -438.7437 3.870024e-05 3.8296041e-05 4.552022e-05 3.228446e-05 -438.7437 0 439043 -438.7437 -438.7437 -4.4564892e-08 -2.2409476e-07 1.8869387e-07 -9.8293786e-08 -438.7437 0 Loop time of 0.743353 on 1 procs for 724 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 = -438.742416854 -438.743704748 -438.743704748 Force two-norm initial, final = 0.836481 5.98085e-10 Force max component initial, final = 0.573433 2.75858e-10 Final line search alpha, max atom move = 1 2.75858e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5525 | 0.5525 | 0.5525 | 0.0 | 74.32 Neigh | 0.054478 | 0.054478 | 0.054478 | 0.0 | 7.33 Comm | 0.02244 | 0.02244 | 0.02244 | 0.0 | 3.02 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.04 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.1129 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 87 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 : 439043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439043 -438.82885 -438.82885 55.955975 489.26134 158.48415 -479.87757 -438.82885 0 439100 -438.83025 -438.83025 -29.790467 -50.766332 -23.548727 -15.056342 -438.83025 0 439200 -438.8303 -438.8303 0.14868772 0.37838377 0.32741098 -0.2597316 -438.8303 0 439300 -438.8303 -438.8303 -0.057914404 -0.093627273 -0.14547552 0.065359586 -438.8303 0 439400 -438.8303 -438.8303 -0.011386756 -0.038473834 -0.032593939 0.036907506 -438.8303 0 439500 -438.8303 -438.8303 -0.028986557 -0.053594419 -0.027525541 -0.0058397123 -438.8303 0 439600 -438.8303 -438.8303 -0.003131341 0.0016829508 -0.0037546992 -0.0073222745 -438.8303 0 439700 -438.8303 -438.8303 -0.00096010599 -0.00089643363 -0.0025675192 0.00058363488 -438.8303 0 439800 -438.8303 -438.8303 1.298298e-07 2.6116185e-06 3.5474838e-06 -5.7696129e-06 -438.8303 0 439804 -438.8303 -438.8303 -6.0949871e-07 -6.439924e-07 -5.8867088e-07 -5.9583284e-07 -438.8303 0 Loop time of 0.758108 on 1 procs for 761 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 = -438.828851181 -438.830301044 -438.830301044 Force two-norm initial, final = 0.875607 1.36712e-09 Force max component initial, final = 0.602524 7.92715e-10 Final line search alpha, max atom move = 1 7.92715e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55088 | 0.55088 | 0.55088 | 0.0 | 72.67 Neigh | 0.073924 | 0.073924 | 0.073924 | 0.0 | 9.75 Comm | 0.042815 | 0.042815 | 0.042815 | 0.0 | 5.65 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.04 Modify | 0.016879 | 0.016879 | 0.016879 | 0.0 | 2.23 Other | | 0.0733 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 439804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439804 -438.91452 -438.91452 -14.112329 394.1975 103.21647 -539.75096 -438.91452 0 439900 -438.91636 -438.91636 -5.4016992 -8.3360533 -5.5570355 -2.3120089 -438.91636 0 440000 -438.91637 -438.91637 -2.0511403 0.50380544 -4.3270048 -2.3302214 -438.91637 0 440100 -438.91638 -438.91638 0.055985492 0.37228611 -0.41503202 0.21070239 -438.91638 0 440200 -438.91638 -438.91638 -0.056050723 0.075077454 -0.085653822 -0.1575758 -438.91638 0 440300 -438.91638 -438.91638 -0.0055404456 0.058811189 -0.069621616 -0.0058109093 -438.91638 0 440400 -438.91638 -438.91638 0.059462743 0.027439155 0.083666405 0.067282668 -438.91638 0 440500 -438.91638 -438.91638 -0.01255459 -0.036880837 -0.01854681 0.017763877 -438.91638 0 440600 -438.91638 -438.91638 0.00029282202 0.00020389641 -5.9461071e-05 0.00073403072 -438.91638 0 440609 -438.91638 -438.91638 -9.2595629e-06 -0.00013792424 -0.00038634015 0.0004964857 -438.91638 0 Loop time of 0.866086 on 1 procs for 805 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 = -438.914518694 -438.91637579 -438.91637579 Force two-norm initial, final = 0.846199 1.8626e-06 Force max component initial, final = 0.664708 6.11676e-07 Final line search alpha, max atom move = 1 6.11676e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65794 | 0.65794 | 0.65794 | 0.0 | 75.97 Neigh | 0.090661 | 0.090661 | 0.090661 | 0.0 | 10.47 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 3.57 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.04 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.10 Other | | 0.08532 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 106 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 : 440609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440609 -438.98267 -438.98267 -10.369836 397.19546 73.266442 -501.57141 -438.98267 0 440700 -438.98435 -438.98435 4.023003 2.8338396 3.9585328 5.2766367 -438.98435 0 440800 -438.98437 -438.98437 1.1026827 1.8366308 -0.33662135 1.8080385 -438.98437 0 440900 -438.98437 -438.98437 0.24513791 -0.56019656 1.6861185 -0.39050819 -438.98437 0 441000 -438.98437 -438.98437 0.048809775 0.042055434 0.056436308 0.047937582 -438.98437 0 441100 -438.98437 -438.98437 7.4573105e-05 0.00026674347 0.00013571352 -0.00017873768 -438.98437 0 441200 -438.98437 -438.98437 1.6480199e-05 1.4304648e-05 2.6176373e-05 8.9595746e-06 -438.98437 0 441210 -438.98437 -438.98437 -7.5678488e-06 -2.547826e-05 2.1782795e-05 -1.9008081e-05 -438.98437 0 Loop time of 0.664278 on 1 procs for 601 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 = -438.982666247 -438.98436945 -438.98436945 Force two-norm initial, final = 0.805373 5.111e-08 Force max component initial, final = 0.617677 3.13606e-08 Final line search alpha, max atom move = 1 3.13606e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48616 | 0.48616 | 0.48616 | 0.0 | 73.19 Neigh | 0.05801 | 0.05801 | 0.05801 | 0.0 | 8.73 Comm | 0.033015 | 0.033015 | 0.033015 | 0.0 | 4.97 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.04 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.08613 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 441210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441210 -439.02047 -439.02047 127.60356 556.86397 131.79552 -305.84882 -439.02047 0 441300 -439.02136 -439.02136 3.8502106 5.1696828 1.3114594 5.0694895 -439.02136 0 441400 -439.02138 -439.02138 -0.57072589 -0.39094969 -0.5882671 -0.73296088 -439.02138 0 441500 -439.02138 -439.02138 -0.83565564 -1.6318539 -1.844403 0.96929004 -439.02138 0 441600 -439.02139 -439.02139 0.095907173 0.074410298 0.062849805 0.15046142 -439.02139 0 441700 -439.02139 -439.02139 -0.0036589565 -0.026625657 0.006136547 0.0095122409 -439.02139 0 441800 -439.02139 -439.02139 -0.0034500417 -0.020265334 0.010521879 -0.00060667077 -439.02139 0 441818 -439.02139 -439.02139 -0.024356868 -0.01975397 -0.025296133 -0.028020501 -439.02139 0 Loop time of 0.318336 on 1 procs for 608 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 = -439.020469878 -439.02138543 -439.02138543 Force two-norm initial, final = 0.804208 5.33652e-05 Force max component initial, final = 0.685763 3.4522e-05 Final line search alpha, max atom move = 1 3.4522e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23466 | 0.23466 | 0.23466 | 0.0 | 73.72 Neigh | 0.027129 | 0.027129 | 0.027129 | 0.0 | 8.52 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 4.82 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.09 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.19 Other | | 0.04032 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 441818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441818 -439.03287 -439.03287 180.22089 476.55238 208.1049 -143.9946 -439.03287 0 441900 -439.03309 -439.03309 -10.306481 11.49003 -39.712876 -2.6965979 -439.03309 0 442000 -439.03309 -439.03309 -0.1559488 0.22510666 -1.1772701 0.48431698 -439.03309 0 442100 -439.03309 -439.03309 -0.089013003 -0.068503452 -0.10502902 -0.093506541 -439.03309 0 442200 -439.03309 -439.03309 0.0015607968 0.012335395 0.048836348 -0.056489352 -439.03309 0 442300 -439.03309 -439.03309 -0.03164533 -0.019930612 -0.046997823 -0.028007555 -439.03309 0 442385 -439.03309 -439.03309 0.012750744 0.010249096 0.017378645 0.010624492 -439.03309 0 Loop time of 0.38032 on 1 procs for 567 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 = -439.032865927 -439.033092042 -439.033092042 Force two-norm initial, final = 0.664969 2.82734e-05 Force max component initial, final = 0.586906 2.14052e-05 Final line search alpha, max atom move = 1 2.14052e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28026 | 0.28026 | 0.28026 | 0.0 | 73.69 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 3.12 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 3.43 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.17 Other | | 0.07435 | | | 19.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 442385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442385 -439.04215 -439.04215 -13.448 -82.921822 226.90382 -184.326 -439.04215 0 442400 -439.0425 -439.0425 -115.39351 -95.616427 -31.415657 -219.14843 -439.0425 0 442500 -439.04266 -439.04266 3.3302105 4.3318179 2.2966845 3.3621291 -439.04266 0 442600 -439.04267 -439.04267 -2.2917464 -5.5113531 -0.25767228 -1.1062138 -439.04267 0 442700 -439.04268 -439.04268 0.35786726 0.24327439 0.39322497 0.43710244 -439.04268 0 442800 -439.04268 -439.04268 -0.068573517 -0.23625709 -0.061795132 0.09233167 -439.04268 0 442900 -439.04268 -439.04268 0.013325351 0.014592418 0.0091717843 0.01621185 -439.04268 0 443000 -439.04268 -439.04268 6.4478823e-05 7.7377054e-05 6.5200963e-05 5.0858454e-05 -439.04268 0 443100 -439.04268 -439.04268 3.2062013e-06 4.0470716e-06 2.3467335e-06 3.2247989e-06 -439.04268 0 443175 -439.04268 -439.04268 3.1376103e-09 7.0511697e-09 1.9542865e-09 4.0737464e-10 -439.04268 0 Loop time of 0.461445 on 1 procs for 790 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 = -439.042150253 -439.042678907 -439.042678907 Force two-norm initial, final = 0.377807 1.27412e-11 Force max component initial, final = 0.279475 8.68541e-12 Final line search alpha, max atom move = 1 8.68541e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34751 | 0.34751 | 0.34751 | 0.0 | 75.31 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 7.38 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 4.46 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.07 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.20 Other | | 0.05812 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 443175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443175 -439.06218 -439.06218 -228.2844 -642.99064 215.35938 -257.22195 -439.06218 0 443200 -439.06307 -439.06307 100.46118 101.80034 39.258064 160.32512 -439.06307 0 443300 -439.06319 -439.06319 -5.3638262 -12.774482 -4.7649935 1.4479971 -439.06319 0 443400 -439.06319 -439.06319 0.73423859 -0.33890791 0.17702457 2.3645991 -439.06319 0 443500 -439.06319 -439.06319 -0.0031567166 0.009509036 -0.049627072 0.030647886 -439.06319 0 443600 -439.06319 -439.06319 -0.0021706059 -0.0019262302 -0.0024957114 -0.0020898762 -439.06319 0 443700 -439.06319 -439.06319 -2.4770734e-07 5.7505962e-06 -2.1488145e-06 -4.3449037e-06 -439.06319 0 443800 -439.06319 -439.06319 -4.4188072e-08 -8.4814818e-08 -3.4981016e-08 -1.2768383e-08 -439.06319 0 443813 -439.06319 -439.06319 -1.6097095e-08 -1.2939265e-08 2.3945202e-08 -5.9297222e-08 -439.06319 0 Loop time of 0.545076 on 1 procs for 638 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 = -439.062178666 -439.063193091 -439.063193091 Force two-norm initial, final = 0.896185 8.08325e-11 Force max component initial, final = 0.791912 7.30224e-11 Final line search alpha, max atom move = 1 7.30224e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44931 | 0.44931 | 0.44931 | 0.0 | 82.43 Neigh | 0.025097 | 0.025097 | 0.025097 | 0.0 | 4.60 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 2.73 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.06 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.12 Other | | 0.0548 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 443813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443813 -439.0796 -439.0796 -218.35054 -784.15115 245.54204 -116.44251 -439.0796 0 443900 -439.08051 -439.08051 -0.77672892 -0.17061898 -2.7612793 0.60171155 -439.08051 0 444000 -439.08052 -439.08052 1.623533 2.4686712 1.7696055 0.63232247 -439.08052 0 444100 -439.08052 -439.08052 0.17685514 0.054948637 0.36899042 0.10662636 -439.08052 0 444200 -439.08053 -439.08053 0.118453 0.21034022 0.16116917 -0.016150392 -439.08053 0 444300 -439.08053 -439.08053 0.0050680498 0.0024492092 0.0088147815 0.0039401585 -439.08053 0 444400 -439.08053 -439.08053 0.03041003 0.050896719 0.017688158 0.022645213 -439.08053 0 444500 -439.08053 -439.08053 0.00057479898 0.00025663436 0.00047880864 0.00098895396 -439.08053 0 444600 -439.08053 -439.08053 3.7524859e-07 -7.731859e-07 4.5870292e-07 1.4402288e-06 -439.08053 0 444700 -439.08053 -439.08053 -1.0550245e-09 4.2500247e-09 5.689731e-09 -1.3104829e-08 -439.08053 0 444713 -439.08053 -439.08053 1.2214431e-09 1.5177049e-09 2.1442579e-09 2.3663719e-12 -439.08053 0 Loop time of 0.824055 on 1 procs for 900 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 = -439.079601983 -439.080525184 -439.080525184 Force two-norm initial, final = 1.02397 4.02605e-12 Force max component initial, final = 0.965573 2.63843e-12 Final line search alpha, max atom move = 1 2.63843e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60406 | 0.60406 | 0.60406 | 0.0 | 73.30 Neigh | 0.032204 | 0.032204 | 0.032204 | 0.0 | 3.91 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 5.49 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.05 Modify | 0.025455 | 0.025455 | 0.025455 | 0.0 | 3.09 Other | | 0.1167 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 444713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444713 -439.07744 -439.07744 0.55766004 -551.00245 331.18922 221.48621 -439.07744 0 444800 -439.0787 -439.0787 -0.58708901 -24.269139 10.992682 11.51519 -439.0787 0 444900 -439.07872 -439.07872 2.5210712 0.28948399 2.9205932 4.3531364 -439.07872 0 445000 -439.07873 -439.07873 -0.80166664 -0.67569365 -1.1871434 -0.54216286 -439.07873 0 445100 -439.07873 -439.07873 0.38019825 0.54482184 0.35198056 0.24379234 -439.07873 0 445200 -439.07873 -439.07873 0.012267612 -0.025489347 0.041361313 0.020930869 -439.07873 0 445300 -439.07873 -439.07873 0.12493555 0.037060687 0.15885236 0.17889361 -439.07873 0 445400 -439.07873 -439.07873 7.0661685e-05 0.00083637477 -0.0070022891 0.0063778994 -439.07873 0 445500 -439.07873 -439.07873 0.00015190765 0.00067146134 -0.00018985407 -2.5884322e-05 -439.07873 0 445600 -439.07873 -439.07873 -9.0305948e-05 -8.8184407e-05 -8.7853461e-05 -9.4879975e-05 -439.07873 0 445700 -439.07873 -439.07873 1.3350712e-07 1.9527772e-07 1.3011626e-07 7.5127392e-08 -439.07873 0 445772 -439.07873 -439.07873 -2.593664e-08 -6.6141813e-09 -1.2180843e-08 -5.9014895e-08 -439.07873 0 Loop time of 0.991675 on 1 procs for 1059 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 = -439.077437165 -439.078726257 -439.078726257 Force two-norm initial, final = 0.84391 8.68605e-11 Force max component initial, final = 0.678392 7.26474e-11 Final line search alpha, max atom move = 1 7.26474e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7691 | 0.7691 | 0.7691 | 0.0 | 77.56 Neigh | 0.066653 | 0.066653 | 0.066653 | 0.0 | 6.72 Comm | 0.038158 | 0.038158 | 0.038158 | 0.0 | 3.85 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.04 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.13 Other | | 0.1161 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 445772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445772 -439.05353 -439.05353 245.87156 -163.72896 368.36659 532.97705 -439.05353 0 445800 -439.05592 -439.05592 -20.083118 -24.391082 0.64647992 -36.504752 -439.05592 0 445900 -439.05612 -439.05612 14.339488 13.937855 24.750525 4.3300831 -439.05612 0 446000 -439.05613 -439.05613 3.3353539 4.6479962 1.9545466 3.4035188 -439.05613 0 446100 -439.05614 -439.05614 -0.081830346 -0.094975258 -0.21433302 0.063817238 -439.05614 0 446200 -439.05614 -439.05614 -0.038596807 -0.049025278 -0.10436879 0.037603649 -439.05614 0 446300 -439.05614 -439.05614 -0.15571466 -0.18855237 -0.20255607 -0.076035532 -439.05614 0 446400 -439.05614 -439.05614 -0.051131557 -0.080277977 -0.0071294603 -0.065987232 -439.05614 0 446500 -439.05614 -439.05614 -0.10276936 -0.23802002 -0.017946808 -0.052341259 -439.05614 0 446600 -439.05614 -439.05614 -0.023210552 0.030875305 -0.01139277 -0.089114191 -439.05614 0 446700 -439.05614 -439.05614 -0.022152828 -0.027878064 -0.048038789 0.0094583691 -439.05614 0 446800 -439.05614 -439.05614 -0.0055194468 -0.010518495 -0.0006919601 -0.0053478855 -439.05614 0 446900 -439.05614 -439.05614 9.8620122e-05 8.3953527e-05 0.00015450702 5.7399823e-05 -439.05614 0 446962 -439.05614 -439.05614 -1.4343364e-07 -2.7202401e-06 6.3520881e-07 1.6547303e-06 -439.05614 0 Loop time of 0.820149 on 1 procs for 1190 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 = -439.053527333 -439.056135867 -439.056135867 Force two-norm initial, final = 0.842425 1.02383e-08 Force max component initial, final = 0.65623 3.35169e-09 Final line search alpha, max atom move = 1 3.35169e-09 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60436 | 0.60436 | 0.60436 | 0.0 | 73.69 Neigh | 0.047716 | 0.047716 | 0.047716 | 0.0 | 5.82 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 4.04 Output | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.16 Other | | 0.133 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 446962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446962 -439.01804 -439.01804 125.86498 255.02023 -235.77912 358.35384 -439.01804 0 447000 -439.01889 -439.01889 9.8590629 9.4298902 9.2991391 10.848159 -439.01889 0 447100 -439.01896 -439.01896 -1.7002759 -0.79202887 -2.1514406 -2.1573581 -439.01896 0 447200 -439.01896 -439.01896 -0.076732195 0.089668142 0.13821924 -0.45808397 -439.01896 0 447300 -439.01896 -439.01896 0.2810966 0.40331952 0.28874666 0.15122361 -439.01896 0 447400 -439.01896 -439.01896 -0.0082241179 -0.042512094 -0.0012653227 0.019105063 -439.01896 0 447500 -439.01896 -439.01896 -0.00067558696 0.0024865659 -0.005093096 0.00057976923 -439.01896 0 447600 -439.01896 -439.01896 -0.00016937513 -0.00021283595 0.00078850527 -0.0010837947 -439.01896 0 447700 -439.01896 -439.01896 8.5911587e-05 0.00010268493 0.00010391586 5.1133971e-05 -439.01896 0 447739 -439.01896 -439.01896 7.8213015e-10 -4.5604659e-08 -5.2859075e-09 5.3236957e-08 -439.01896 0 Loop time of 0.487423 on 1 procs for 777 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 = -439.018037757 -439.018962931 -439.018962931 Force two-norm initial, final = 0.623042 1.18905e-10 Force max component initial, final = 0.441315 6.55527e-11 Final line search alpha, max atom move = 1 6.55527e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3799 | 0.3799 | 0.3799 | 0.0 | 77.94 Neigh | 0.029065 | 0.029065 | 0.029065 | 0.0 | 5.96 Comm | 0.019593 | 0.019593 | 0.019593 | 0.0 | 4.02 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.08 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.18 Other | | 0.05761 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 447739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447739 -438.96771 -438.96771 193.07377 -38.064995 44.585913 572.70039 -438.96771 0 447800 -438.96984 -438.96984 -4.7499825 -6.1675338 -1.9538067 -6.1286069 -438.96984 0 447900 -438.96991 -438.96991 -12.735001 -16.741183 -8.2676358 -13.196185 -438.96991 0 448000 -438.96993 -438.96993 -7.3880083 -1.9813817 -9.9048243 -10.277819 -438.96993 0 448100 -438.96993 -438.96993 -0.31566078 -0.43385471 -0.45084372 -0.062283897 -438.96993 0 448200 -438.96993 -438.96993 -0.046221886 -0.083083543 -0.033299186 -0.022282929 -438.96993 0 448300 -438.96993 -438.96993 0.00046750376 -0.0002039738 -0.00066222589 0.002268711 -438.96993 0 448400 -438.96993 -438.96993 -0.0032932463 -0.0040023649 -0.0048832532 -0.00099412081 -438.96993 0 448500 -438.96993 -438.96993 5.6374886e-06 -2.2030699e-06 1.3398371e-05 5.717165e-06 -438.96993 0 448507 -438.96993 -438.96993 -4.9367977e-07 -6.587844e-07 -3.3277465e-07 -4.8948027e-07 -438.96993 0 Loop time of 0.425913 on 1 procs for 768 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 = -438.967706837 -438.969930266 -438.969930266 Force two-norm initial, final = 0.730611 3.22949e-09 Force max component initial, final = 0.705336 8.11618e-10 Final line search alpha, max atom move = 1 8.11618e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3113 | 0.3113 | 0.3113 | 0.0 | 73.09 Neigh | 0.041404 | 0.041404 | 0.041404 | 0.0 | 9.72 Comm | 0.019766 | 0.019766 | 0.019766 | 0.0 | 4.64 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.10 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.20 Other | | 0.0522 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 147 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 : 448507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448507 -438.90532 -438.90532 49.49667 -173.31322 -145.67877 467.482 -438.90532 0 448600 -438.90674 -438.90674 -4.9716734 -4.9665617 -0.86498244 -9.0834762 -438.90674 0 448700 -438.90676 -438.90676 -0.56828133 0.55577302 0.017710516 -2.2783275 -438.90676 0 448800 -438.90676 -438.90676 -1.1868483 -0.33287924 -2.3288723 -0.89879325 -438.90676 0 448889 -438.90676 -438.90676 0.0028107555 -0.024284279 0.013381595 0.01933495 -438.90676 0 Loop time of 0.229217 on 1 procs for 382 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 = -438.905319486 -438.906763139 -438.906763139 Force two-norm initial, final = 0.654563 4.23181e-05 Force max component initial, final = 0.575828 2.99188e-05 Final line search alpha, max atom move = 1 2.99188e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16115 | 0.16115 | 0.16115 | 0.0 | 70.31 Neigh | 0.030958 | 0.030958 | 0.030958 | 0.0 | 13.51 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 4.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.17 Other | | 0.02614 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8630 ave 8630 max 8630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8630 Ave neighs/atom = 74.3966 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 : 448889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448889 -438.83927 -438.83927 -120.14889 -394.96129 -269.39772 303.91233 -438.83927 0 448900 -438.83975 -438.83975 -3.878799 -16.510775 -20.390575 25.264952 -438.83975 0 449000 -438.83987 -438.83987 -5.3101459 -4.6217149 -7.0640055 -4.2447172 -438.83987 0 449100 -438.83988 -438.83988 0.82855101 1.857102 3.591239 -2.962688 -438.83988 0 449200 -438.83988 -438.83988 0.24491832 0.23274824 0.11343377 0.38857296 -438.83988 0 449300 -438.83988 -438.83988 -0.16922784 -0.10417363 -0.32181744 -0.081692459 -438.83988 0 449400 -438.83988 -438.83988 -0.0059825283 2.9608066e-05 -0.014701637 -0.003275556 -438.83988 0 449436 -438.83988 -438.83988 -0.022838546 0.025516387 -0.022043146 -0.07198888 -438.83988 0 Loop time of 0.525752 on 1 procs for 547 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 = -438.839266106 -438.839884034 -438.839884034 Force two-norm initial, final = 0.70241 0.000100579 Force max component initial, final = 0.486523 8.86427e-05 Final line search alpha, max atom move = 1 8.86427e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37492 | 0.37492 | 0.37492 | 0.0 | 71.31 Neigh | 0.066002 | 0.066002 | 0.066002 | 0.0 | 12.55 Comm | 0.02104 | 0.02104 | 0.02104 | 0.0 | 4.00 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.06 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.14 Other | | 0.06277 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 449436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449436 -438.77792 -438.77792 -163.52518 -447.82519 -272.33802 229.58767 -438.77792 0 449500 -438.77825 -438.77825 -0.2182196 -0.57279001 1.4385407 -1.5204095 -438.77825 0 449600 -438.77826 -438.77826 6.5862655 8.5654145 3.2161821 7.9772001 -438.77826 0 449700 -438.77826 -438.77826 0.092055593 0.093133848 0.1658952 0.017137733 -438.77826 0 449800 -438.77826 -438.77826 0.15330903 0.18628108 0.1236678 0.1499782 -438.77826 0 449900 -438.77826 -438.77826 0.05677992 0.0017375221 0.074411644 0.094190594 -438.77826 0 449932 -438.77826 -438.77826 0.01764676 -0.021465311 0.028964361 0.045441231 -438.77826 0 Loop time of 0.26423 on 1 procs for 496 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 = -438.77792106 -438.778256967 -438.778256967 Force two-norm initial, final = 0.706663 7.30511e-05 Force max component initial, final = 0.55161 5.59505e-05 Final line search alpha, max atom move = 1 5.59505e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19663 | 0.19663 | 0.19663 | 0.0 | 74.42 Neigh | 0.022711 | 0.022711 | 0.022711 | 0.0 | 8.60 Comm | 0.011976 | 0.011976 | 0.011976 | 0.0 | 4.53 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.07 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.20 Other | | 0.03221 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 449932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449932 -438.72585 -438.72585 -119.649 -363.56014 -211.96125 216.57438 -438.72585 0 450000 -438.72611 -438.72611 -7.3307985 7.9429362 -1.7184874 -28.216844 -438.72611 0 450100 -438.72612 -438.72612 -0.75226956 -0.31842142 0.44697636 -2.3853636 -438.72612 0 450200 -438.72612 -438.72612 0.029320006 -0.034577538 0.050318685 0.072218871 -438.72612 0 450300 -438.72612 -438.72612 -0.033414638 -0.1578792 0.078283814 -0.020648529 -438.72612 0 450400 -438.72612 -438.72612 -0.0025845479 -0.008424409 0.0018425786 -0.0011718134 -438.72612 0 450500 -438.72612 -438.72612 6.3653262e-05 -0.00016796526 0.00024474248 0.00011418256 -438.72612 0 450600 -438.72612 -438.72612 9.0819462e-06 1.1150638e-05 9.8265095e-06 6.2686907e-06 -438.72612 0 450700 -438.72612 -438.72612 3.1343333e-08 -3.2717551e-08 -1.7035858e-07 2.9710613e-07 -438.72612 0 450800 -438.72612 -438.72612 3.6197957e-10 -3.6936931e-09 2.8760986e-09 1.9035332e-09 -438.72612 0 450872 -438.72612 -438.72612 4.2235641e-09 5.0660621e-09 2.9548045e-09 4.6498258e-09 -438.72612 0 Loop time of 0.758174 on 1 procs for 940 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 = -438.725845417 -438.726115881 -438.726115881 Force two-norm initial, final = 0.584995 9.30435e-12 Force max component initial, final = 0.447778 6.24075e-12 Final line search alpha, max atom move = 1 6.24075e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59852 | 0.59852 | 0.59852 | 0.0 | 78.94 Neigh | 0.014605 | 0.014605 | 0.014605 | 0.0 | 1.93 Comm | 0.058599 | 0.058599 | 0.058599 | 0.0 | 7.73 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.05 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.14 Other | | 0.08503 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 450872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450872 -438.6853 -438.6853 -72.796371 -260.05445 -148.12124 189.78658 -438.6853 0 450900 -438.68547 -438.68547 -15.112631 -21.700526 -37.518418 13.881052 -438.68547 0 451000 -438.68549 -438.68549 0.47930945 -4.8543651 4.4177998 1.8744937 -438.68549 0 451100 -438.6855 -438.6855 0.27563443 1.1177051 -0.25006367 -0.040738091 -438.6855 0 451200 -438.6855 -438.6855 -0.10649808 -0.075485207 -0.13136552 -0.11264351 -438.6855 0 451300 -438.6855 -438.6855 -0.063382814 -0.072979448 -0.080921888 -0.036247106 -438.6855 0 451400 -438.6855 -438.6855 -0.001568781 0.0024963055 -0.024940435 0.017737787 -438.6855 0 451500 -438.6855 -438.6855 0.00015223498 0.0028349546 -0.014842666 0.012464416 -438.6855 0 451600 -438.6855 -438.6855 5.3317905e-05 -0.0010555558 0.0016210612 -0.00040555165 -438.6855 0 451700 -438.6855 -438.6855 1.6954365e-06 3.2237826e-05 -2.5391431e-05 -1.7600859e-06 -438.6855 0 451800 -438.6855 -438.6855 -5.6283623e-09 -1.4226171e-08 4.7905627e-09 -7.4494787e-09 -438.6855 0 451900 -438.6855 -438.6855 2.999176e-10 -2.3294411e-09 7.2288966e-09 -3.9997028e-09 -438.6855 0 451989 -438.6855 -438.6855 -1.993833e-09 -4.0700663e-09 -2.075241e-09 1.6380822e-10 -438.6855 0 Loop time of 0.564471 on 1 procs for 1117 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 = -438.685301883 -438.685495681 -438.685495681 Force two-norm initial, final = 0.438734 5.80414e-12 Force max component initial, final = 0.320276 5.0133e-12 Final line search alpha, max atom move = 1 5.0133e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4477 | 0.4477 | 0.4477 | 0.0 | 79.31 Neigh | 0.015887 | 0.015887 | 0.015887 | 0.0 | 2.81 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 4.16 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.08 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.23 Other | | 0.07564 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 65 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 : 451989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451989 -438.6588 -438.6588 -29.068233 -150.28685 -79.87511 142.95726 -438.6588 0 452000 -438.65889 -438.65889 -19.463297 -17.775129 -24.998924 -15.615839 -438.65889 0 452100 -438.65891 -438.65891 -3.4186664 -4.0110439 2.2026688 -8.4476242 -438.65891 0 452200 -438.65891 -438.65891 -0.10971851 0.30384157 -0.27132043 -0.36167667 -438.65891 0 452300 -438.65891 -438.65891 -0.34054452 -0.28302887 0.06179204 -0.80039673 -438.65891 0 452400 -438.65891 -438.65891 0.0013948304 0.012622693 0.012878527 -0.021316729 -438.65891 0 452500 -438.65891 -438.65891 -0.0028256922 0.0070116275 0.0022491647 -0.017737869 -438.65891 0 452600 -438.65891 -438.65891 4.6882e-07 -2.3641661e-05 -1.2295775e-05 3.7343896e-05 -438.65891 0 452700 -438.65891 -438.65891 6.8726057e-09 -4.1121606e-08 -9.3954743e-09 7.1134897e-08 -438.65891 0 452789 -438.65891 -438.65891 -1.1066758e-09 1.5673452e-09 5.6318757e-10 -5.4505601e-09 -438.65891 0 Loop time of 0.873758 on 1 procs for 800 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 = -438.658804008 -438.658913326 -438.658913326 Force two-norm initial, final = 0.276081 8.35675e-12 Force max component initial, final = 0.185083 6.71166e-12 Final line search alpha, max atom move = 1 6.71166e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65829 | 0.65829 | 0.65829 | 0.0 | 75.34 Neigh | 0.05459 | 0.05459 | 0.05459 | 0.0 | 6.25 Comm | 0.052754 | 0.052754 | 0.052754 | 0.0 | 6.04 Output | 0.012643 | 0.012643 | 0.012643 | 0.0 | 1.45 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.12 Other | | 0.09445 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 50 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 : 452789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452789 -438.64844 -438.64844 -3.6414642 -51.298478 -23.999138 64.373224 -438.64844 0 452800 -438.64846 -438.64846 -1.9956533 -1.2457182 -4.9828432 0.24160168 -438.64846 0 452900 -438.64847 -438.64847 -0.33654329 -0.87297051 0.20930568 -0.34596505 -438.64847 0 453000 -438.64847 -438.64847 2.7923475 3.4555886 1.2608495 3.6606045 -438.64847 0 453100 -438.64847 -438.64847 -0.075597258 -0.11783742 0.033166588 -0.14212094 -438.64847 0 453200 -438.64847 -438.64847 0.013002504 0.012854949 0.0056149615 0.0205376 -438.64847 0 453300 -438.64847 -438.64847 0.0027265867 0.0036897163 0.0038965442 0.00059349965 -438.64847 0 453400 -438.64847 -438.64847 0.00018211425 -0.00014737232 0.00023165828 0.00046205678 -438.64847 0 453500 -438.64847 -438.64847 2.2380027e-06 9.0431035e-07 3.981775e-06 1.8279229e-06 -438.64847 0 453600 -438.64847 -438.64847 -1.4562443e-07 -1.1927406e-07 -3.2118011e-07 3.5808847e-09 -438.64847 0 453700 -438.64847 -438.64847 2.5138181e-09 6.342924e-09 2.3318096e-09 -1.1332793e-09 -438.64847 0 453782 -438.64847 -438.64847 -2.3866612e-10 -3.5716926e-10 -5.3848462e-10 1.7965551e-10 -438.64847 0 Loop time of 1.06809 on 1 procs for 993 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 = -438.648437341 -438.648474328 -438.648474328 Force two-norm initial, final = 0.107922 1.71534e-12 Force max component initial, final = 0.0792772 6.63164e-13 Final line search alpha, max atom move = 1 6.63164e-13 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86261 | 0.86261 | 0.86261 | 0.0 | 80.76 Neigh | 0.012147 | 0.012147 | 0.012147 | 0.0 | 1.14 Comm | 0.041057 | 0.041057 | 0.041057 | 0.0 | 3.84 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.11 Other | | 0.1506 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 453782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453782 -438.65493 -438.65493 1.8354191 31.44972 13.721104 -39.664567 -438.65493 0 453800 -438.65495 -438.65495 16.17604 6.3225227 23.284927 18.920669 -438.65495 0 453900 -438.65496 -438.65496 -1.5534391 -5.6588884 3.3141274 -2.3155563 -438.65496 0 454000 -438.65496 -438.65496 -0.034450605 -0.08140515 -0.17329701 0.15135034 -438.65496 0 454100 -438.65496 -438.65496 0.13376799 0.11097252 0.082016312 0.20831514 -438.65496 0 454200 -438.65496 -438.65496 0.018850448 0.0073315968 0.036166178 0.013053569 -438.65496 0 454300 -438.65496 -438.65496 0.025130324 0.018090357 0.034887112 0.022413504 -438.65496 0 454400 -438.65496 -438.65496 0.0017776847 0.012288714 0.0017998269 -0.0087554865 -438.65496 0 454500 -438.65496 -438.65496 0.0048331232 0.007628638 0.0046007619 0.0022699697 -438.65496 0 454524 -438.65496 -438.65496 0.0086473954 0.0018027187 0.021049898 0.0030895694 -438.65496 0 Loop time of 0.792515 on 1 procs for 742 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 = -438.654931812 -438.654957277 -438.654957277 Force two-norm initial, final = 0.0672062 2.6319e-05 Force max component initial, final = 0.048848 2.59233e-05 Final line search alpha, max atom move = 1 2.59233e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62127 | 0.62127 | 0.62127 | 0.0 | 78.39 Neigh | 0.0048018 | 0.0048018 | 0.0048018 | 0.0 | 0.61 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 2.70 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.04 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.11 Other | | 0.1439 | | | 18.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 454524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454524 -438.67781 -438.67781 20.505975 123.72442 63.632528 -125.83902 -438.67781 0 454600 -438.6779 -438.6779 -1.7564594 -1.7293866 0.62634883 -4.1663403 -438.6779 0 454700 -438.6779 -438.6779 0.49088808 0.76751653 0.33895757 0.36619014 -438.6779 0 454800 -438.6779 -438.6779 -0.014595493 0.011306464 -0.025764745 -0.029328198 -438.6779 0 454900 -438.6779 -438.6779 -0.02133099 0.021671097 -0.043466914 -0.042197151 -438.6779 0 454930 -438.6779 -438.6779 0.0016452865 0.0037979278 0.0085841762 -0.0074462447 -438.6779 0 Loop time of 0.367815 on 1 procs for 406 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 = -438.67780945 -438.677898414 -438.677898414 Force two-norm initial, final = 0.233321 2.66536e-05 Force max component initial, final = 0.154974 1.05714e-05 Final line search alpha, max atom move = 1 1.05714e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29475 | 0.29475 | 0.29475 | 0.0 | 80.13 Neigh | 0.025306 | 0.025306 | 0.025306 | 0.0 | 6.88 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 4.72 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.15 Other | | 0.02968 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 42 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 : 454930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454930 -438.71527 -438.71527 64.686969 232.33303 132.21621 -170.48833 -438.71527 0 455000 -438.71543 -438.71543 1.2433613 1.1538258 1.92892 0.64733811 -438.71543 0 455100 -438.71543 -438.71543 -0.3830393 -0.067115348 -0.11118501 -0.97081755 -438.71543 0 455200 -438.71543 -438.71543 -0.010081802 0.1220481 0.062529481 -0.21482299 -438.71543 0 455300 -438.71543 -438.71543 -0.0044042283 -0.002983318 -0.0031589856 -0.0070703814 -438.71543 0 455400 -438.71543 -438.71543 -2.5908403e-06 4.7442001e-06 -1.3750321e-05 1.2335999e-06 -438.71543 0 455444 -438.71543 -438.71543 2.2277822e-07 1.4814241e-08 3.0885789e-07 3.4466254e-07 -438.71543 0 Loop time of 0.282834 on 1 procs for 514 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 = -438.715271026 -438.715432299 -438.715432299 Force two-norm initial, final = 0.392601 6.35701e-10 Force max component initial, final = 0.286125 4.24548e-10 Final line search alpha, max atom move = 1 4.24548e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21205 | 0.21205 | 0.21205 | 0.0 | 74.97 Neigh | 0.019635 | 0.019635 | 0.019635 | 0.0 | 6.94 Comm | 0.013228 | 0.013228 | 0.013228 | 0.0 | 4.68 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.07 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.21 Other | | 0.03713 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 73 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 : 455444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455444 -438.7648 -438.7648 115.16561 339.0235 198.22543 -191.7521 -438.7648 0 455500 -438.76501 -438.76501 1.8289288 0.74355941 4.3699724 0.37325446 -438.76501 0 455600 -438.76502 -438.76502 -1.7647295 -2.4705492 0.3751038 -3.1987431 -438.76502 0 455700 -438.76502 -438.76502 0.30506994 0.33397864 0.13847436 0.44275682 -438.76502 0 455800 -438.76502 -438.76502 0.091144194 0.08331852 -0.051283989 0.24139805 -438.76502 0 455900 -438.76502 -438.76502 0.07841417 0.15163643 0.028490065 0.055116013 -438.76502 0 456000 -438.76502 -438.76502 0.0060332144 0.0035074572 0.012312431 0.002279755 -438.76502 0 456100 -438.76502 -438.76502 0.0082350658 0.0023025988 0.01542546 0.0069771387 -438.76502 0 456200 -438.76502 -438.76502 -0.00011066311 -0.00011198396 -0.00011068514 -0.00010932023 -438.76502 0 456300 -438.76502 -438.76502 -3.2612433e-09 2.6322906e-08 1.8130874e-08 -5.423751e-08 -438.76502 0 456353 -438.76502 -438.76502 3.4590035e-10 -3.7456331e-10 -4.684491e-09 6.0967554e-09 -438.76502 0 Loop time of 0.521477 on 1 procs for 909 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.764797127 -438.765020052 -438.765020052 Force two-norm initial, final = 0.540018 1.37858e-11 Force max component initial, final = 0.417529 7.51071e-12 Final line search alpha, max atom move = 1 7.51071e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4254 | 0.4254 | 0.4254 | 0.0 | 81.58 Neigh | 0.014301 | 0.014301 | 0.014301 | 0.0 | 2.74 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 3.61 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.07 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.17 Other | | 0.06168 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 456353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456353 -438.82423 -438.82423 166.59743 432.39415 262.1262 -194.72805 -438.82423 0 456400 -438.82449 -438.82449 2.473473 8.4829306 6.9098592 -7.9723708 -438.82449 0 456500 -438.8245 -438.8245 1.9763861 10.990955 -0.52988281 -4.5319143 -438.8245 0 456600 -438.8245 -438.8245 0.37764569 0.53248222 0.42057749 0.17987735 -438.8245 0 456700 -438.8245 -438.8245 -0.045471757 -0.14583401 -0.074091274 0.083510015 -438.8245 0 456800 -438.8245 -438.8245 -0.0024633399 -0.0063828202 0.010137097 -0.011144297 -438.8245 0 456900 -438.8245 -438.8245 -0.0010728862 -0.0015291389 -0.00094373212 -0.00074578757 -438.8245 0 457000 -438.8245 -438.8245 3.39552e-05 0.00014169554 -0.0002548401 0.00021501015 -438.8245 0 457016 -438.8245 -438.8245 -3.6901114e-05 -5.5422839e-05 -4.5663109e-05 -9.6173932e-06 -438.8245 0 Loop time of 0.345446 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 = -438.824231757 -438.824497143 -438.824497143 Force two-norm initial, final = 0.668761 1.06179e-07 Force max component initial, final = 0.532551 6.82473e-08 Final line search alpha, max atom move = 1 6.82473e-08 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26334 | 0.26334 | 0.26334 | 0.0 | 76.23 Neigh | 0.021352 | 0.021352 | 0.021352 | 0.0 | 6.18 Comm | 0.015819 | 0.015819 | 0.015819 | 0.0 | 4.58 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.08 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.20 Other | | 0.04397 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 77 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 : 457016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457016 -438.89012 -438.89012 143.03369 405.13458 271.63163 -247.66512 -438.89012 0 457100 -438.89055 -438.89055 -8.2076222 -10.45328 -11.294847 -2.8747397 -438.89055 0 457200 -438.89056 -438.89056 0.36028663 0.5405615 0.38155068 0.15874772 -438.89056 0 457300 -438.89056 -438.89056 0.12076694 0.14204361 0.033841831 0.18641539 -438.89056 0 457400 -438.89056 -438.89056 0.028154882 0.033022988 0.059153569 -0.0077119099 -438.89056 0 457500 -438.89056 -438.89056 0.0014577079 0.0045543108 -0.010740625 0.010559438 -438.89056 0 457600 -438.89056 -438.89056 0.013124519 0.011208127 0.014741376 0.013424054 -438.89056 0 457700 -438.89056 -438.89056 0.0057262457 0.007559768 0.003959536 0.0056594331 -438.89056 0 457800 -438.89056 -438.89056 -1.0193354e-05 -9.6253287e-06 -8.4771267e-06 -1.2477605e-05 -438.89056 0 457900 -438.89056 -438.89056 3.6878724e-11 8.4805806e-09 -8.8249793e-09 4.550349e-10 -438.89056 0 458000 -438.89056 -438.89056 2.534829e-10 -8.9661723e-10 -1.4088943e-09 3.0659602e-09 -438.89056 0 458036 -438.89056 -438.89056 3.1985272e-09 1.1768668e-09 2.8081866e-09 5.610528e-09 -438.89056 0 Loop time of 0.888223 on 1 procs for 1020 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.890122375 -438.890555778 -438.890555778 Force two-norm initial, final = 0.676793 8.49087e-12 Force max component initial, final = 0.499022 6.91336e-12 Final line search alpha, max atom move = 1 6.91336e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71818 | 0.71818 | 0.71818 | 0.0 | 80.86 Neigh | 0.024157 | 0.024157 | 0.024157 | 0.0 | 2.72 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 3.05 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.12 Other | | 0.1174 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 458036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458036 -438.95411 -438.95411 7.7108186 206.98227 189.40014 -373.24996 -438.95411 0 458100 -438.95504 -438.95504 -5.5804598 -3.608012 -3.1765895 -9.9567779 -438.95504 0 458200 -438.95506 -438.95506 -0.016663369 0.66084952 -1.1379989 0.42715925 -438.95506 0 458300 -438.95506 -438.95506 7.1234147 1.7165327 9.8605197 9.7931918 -438.95506 0 458400 -438.95507 -438.95507 1.6533697 0.77426747 2.3018299 1.8840117 -438.95507 0 458500 -438.95507 -438.95507 -0.059758675 0.052761019 0.041461958 -0.273499 -438.95507 0 458600 -438.95507 -438.95507 -0.064253119 -0.02321158 -0.077162669 -0.092385108 -438.95507 0 458700 -438.95507 -438.95507 -0.013229996 0.011508951 -0.036826293 -0.014372644 -438.95507 0 458800 -438.95507 -438.95507 0.0059671311 0.0034372649 0.0085565912 0.0059075373 -438.95507 0 458865 -438.95507 -438.95507 -1.159495e-06 -1.3977665e-05 -2.315784e-05 3.365702e-05 -438.95507 0 Loop time of 0.792565 on 1 procs for 829 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 = -438.954111232 -438.955065675 -438.955065675 Force two-norm initial, final = 0.585165 7.55836e-08 Force max component initial, final = 0.459783 4.14723e-08 Final line search alpha, max atom move = 1 4.14723e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59432 | 0.59432 | 0.59432 | 0.0 | 74.99 Neigh | 0.059196 | 0.059196 | 0.059196 | 0.0 | 7.47 Comm | 0.041314 | 0.041314 | 0.041314 | 0.0 | 5.21 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.12 Other | | 0.09655 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8490 Ave neighs/atom = 73.1897 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 : 458865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458865 -439.00559 -439.00559 -144.63326 22.950269 28.730762 -485.58081 -439.00559 0 458900 -439.00716 -439.00716 59.435752 3.1282743 66.593323 108.58566 -439.00716 0 459000 -439.00725 -439.00725 10.977261 18.965814 6.9245928 7.0413766 -439.00725 0 459100 -439.00727 -439.00727 -1.3769874 -4.9533824 -0.22264227 1.0450626 -439.00727 0 459200 -439.00727 -439.00727 -0.1309384 -0.095212223 0.13710989 -0.43471287 -439.00727 0 459300 -439.00727 -439.00727 0.032305344 0.10489604 -0.031792082 0.023812078 -439.00727 0 459400 -439.00727 -439.00727 0.0051056517 -0.00013302676 0.0045068717 0.01094311 -439.00727 0 459500 -439.00727 -439.00727 0.012055823 0.0052801063 0.023142007 0.0077453555 -439.00727 0 459600 -439.00727 -439.00727 -0.006210512 -0.0050871761 -0.0056296786 -0.0079146813 -439.00727 0 459700 -439.00727 -439.00727 1.1532202e-07 -3.0095605e-06 2.7183088e-06 6.3721772e-07 -439.00727 0 459741 -439.00727 -439.00727 5.8833116e-08 6.6754702e-08 6.1820839e-08 4.7923808e-08 -439.00727 0 Loop time of 0.483844 on 1 procs for 876 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 = -439.005590599 -439.00726567 -439.00726567 Force two-norm initial, final = 0.616892 1.45835e-10 Force max component initial, final = 0.598155 8.22111e-11 Final line search alpha, max atom move = 1 8.22111e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 78.37 Neigh | 0.030191 | 0.030191 | 0.030191 | 0.0 | 6.24 Comm | 0.018745 | 0.018745 | 0.018745 | 0.0 | 3.87 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.08 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.17 Other | | 0.05456 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 459741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459741 -439.03813 -439.03813 -144.90632 119.76648 -105.14092 -449.34453 -439.03813 0 459800 -439.03972 -439.03972 1.8596065 -22.534692 9.5479888 18.565523 -439.03972 0 459900 -439.03976 -439.03976 -11.658661 -7.6293678 -18.909518 -8.4370988 -439.03976 0 460000 -439.03977 -439.03977 -0.09682863 -0.2061885 -0.54170836 0.45741097 -439.03977 0 460100 -439.03977 -439.03977 0.0043852521 0.0045667353 0.0021825009 0.0064065202 -439.03977 0 460200 -439.03977 -439.03977 4.6786224e-06 9.7419929e-05 -8.9413834e-05 6.0297724e-06 -439.03977 0 460300 -439.03977 -439.03977 1.9299717e-06 -1.1427897e-05 4.2581002e-06 1.2959712e-05 -439.03977 0 460400 -439.03977 -439.03977 1.2818514e-07 1.8979895e-07 -1.2014014e-08 2.0677048e-07 -439.03977 0 460500 -439.03977 -439.03977 -2.3865442e-09 -1.7218327e-10 -3.0717797e-09 -3.9156696e-09 -439.03977 0 460589 -439.03977 -439.03977 -9.3153535e-10 9.3042113e-10 -1.4105111e-09 -2.3145161e-09 -439.03977 0 Loop time of 0.562496 on 1 procs for 848 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 = -439.038134431 -439.039765648 -439.039765648 Force two-norm initial, final = 0.602742 3.92455e-12 Force max component initial, final = 0.553458 2.85116e-12 Final line search alpha, max atom move = 1 2.85116e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42526 | 0.42526 | 0.42526 | 0.0 | 75.60 Neigh | 0.040563 | 0.040563 | 0.040563 | 0.0 | 7.21 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 3.68 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.06 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.14 Other | | 0.07484 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 156 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 : 460589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460589 -439.04871 -439.04871 15.83281 464.18394 -161.6898 -254.99572 -439.04871 0 460600 -439.04933 -439.04933 40.293166 41.475187 4.8435274 74.560783 -439.04933 0 460700 -439.04957 -439.04957 7.0910965 7.6242431 -7.4075064 21.056553 -439.04957 0 460800 -439.04958 -439.04958 -1.0598289 -0.91980372 -1.1589911 -1.1006918 -439.04958 0 460900 -439.04958 -439.04958 -0.56776146 0.11777749 -0.17301996 -1.6480419 -439.04958 0 461000 -439.04958 -439.04958 -0.055640226 -0.017922677 -0.12155572 -0.02744228 -439.04958 0 461100 -439.04958 -439.04958 -0.00012541035 -2.9299706e-05 -0.0003357544 -1.1176947e-05 -439.04958 0 461128 -439.04958 -439.04958 -3.896078e-05 -6.7739969e-05 3.5764081e-05 -8.4906451e-05 -439.04958 0 Loop time of 0.311604 on 1 procs for 539 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 = -439.048707976 -439.049579936 -439.049579936 Force two-norm initial, final = 0.686753 1.41124e-07 Force max component initial, final = 0.571663 1.04587e-07 Final line search alpha, max atom move = 1 1.04587e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22463 | 0.22463 | 0.22463 | 0.0 | 72.09 Neigh | 0.031265 | 0.031265 | 0.031265 | 0.0 | 10.03 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 4.83 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.07 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.19 Other | | 0.03982 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 106 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 : 461128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461128 -439.03841 -439.03841 170.08816 708.85258 -169.50668 -29.081429 -439.03841 0 461200 -439.03901 -439.03901 -6.6826844 -2.3777665 -6.1637789 -11.506508 -439.03901 0 461300 -439.03903 -439.03903 -0.24065772 2.3460027 -1.5384038 -1.529572 -439.03903 0 461400 -439.03903 -439.03903 0.36130154 0.44498545 0.38073104 0.25818811 -439.03903 0 461500 -439.03903 -439.03903 -0.65324897 -0.16378218 -1.5648406 -0.23112415 -439.03903 0 461600 -439.03904 -439.03904 0.51719316 0.30610753 -0.14821585 1.3936878 -439.03904 0 461700 -439.03904 -439.03904 0.24553024 0.38436042 0.42942785 -0.077197544 -439.03904 0 461800 -439.03904 -439.03904 0.020582186 -0.00080136531 0.0081578067 0.054390118 -439.03904 0 461900 -439.03904 -439.03904 -0.0014309202 -0.00031638669 -0.002684742 -0.001291632 -439.03904 0 462000 -439.03904 -439.03904 -4.5123094e-05 -5.0391945e-05 -5.4240952e-05 -3.0736384e-05 -439.03904 0 462100 -439.03904 -439.03904 -6.2410427e-06 -4.2972937e-06 -7.1148124e-06 -7.311022e-06 -439.03904 0 462200 -439.03904 -439.03904 -1.2405734e-08 2.0960503e-08 -2.4005077e-08 -3.4172629e-08 -439.03904 0 462298 -439.03904 -439.03904 -6.3903786e-09 -1.7273965e-08 2.6896856e-09 -4.5868568e-09 -439.03904 0 Loop time of 0.84195 on 1 procs for 1170 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 = -439.038412491 -439.039035405 -439.039035405 Force two-norm initial, final = 0.8993 2.25779e-11 Force max component initial, final = 0.872954 2.12591e-11 Final line search alpha, max atom move = 1 2.12591e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63225 | 0.63225 | 0.63225 | 0.0 | 75.09 Neigh | 0.045645 | 0.045645 | 0.045645 | 0.0 | 5.42 Comm | 0.040815 | 0.040815 | 0.040815 | 0.0 | 4.85 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.05 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.16 Other | | 0.1215 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 462298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462298 -439.02295 -439.02295 188.56889 616.97682 -147.41716 96.147009 -439.02295 0 462300 -439.02322 -439.02322 -128.86423 -100.06509 -167.92636 -118.60124 -439.02322 0 462400 -439.02351 -439.02351 -3.9016271 -11.774778 -8.023296 8.0931928 -439.02351 0 462500 -439.02351 -439.02351 -0.39492567 -0.36486858 -2.4667546 1.6468462 -439.02351 0 462600 -439.02351 -439.02351 0.17688843 0.29398206 -0.18437216 0.42105538 -439.02351 0 462700 -439.02351 -439.02351 -0.0006360416 0.007035507 -0.015993711 0.0070500796 -439.02351 0 462800 -439.02351 -439.02351 -5.4014963e-05 -3.4641303e-06 0.00036180945 -0.00052039021 -439.02351 0 462823 -439.02351 -439.02351 -0.00090537125 -0.0012371201 -0.0008132647 -0.00066572891 -439.02351 0 Loop time of 0.383258 on 1 procs for 525 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 = -439.022949991 -439.023512988 -439.023512988 Force two-norm initial, final = 0.791541 2.29278e-06 Force max component initial, final = 0.759896 1.523e-06 Final line search alpha, max atom move = 1 1.523e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25336 | 0.25336 | 0.25336 | 0.0 | 66.11 Neigh | 0.022752 | 0.022752 | 0.022752 | 0.0 | 5.94 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 6.95 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.05 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.16 Other | | 0.07973 | | | 20.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 81 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 : 462823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462823 -439.02073 -439.02073 -28.424132 58.963227 -142.27404 -1.9615826 -439.02073 0 462900 -439.02108 -439.02108 -67.850546 -64.670701 -65.198319 -73.682617 -439.02108 0 463000 -439.0211 -439.0211 -0.47023687 2.9953801 -1.7203561 -2.6857346 -439.0211 0 463100 -439.02111 -439.02111 0.48097946 0.49296001 0.58542442 0.36455395 -439.02111 0 463200 -439.02111 -439.02111 0.033454973 0.044765787 -0.068612474 0.12421161 -439.02111 0 463300 -439.02111 -439.02111 0.0089888642 0.021307872 -0.00092777509 0.0065864955 -439.02111 0 463400 -439.02111 -439.02111 -6.3584871e-06 3.76818e-05 -5.8730524e-05 1.9732623e-06 -439.02111 0 463500 -439.02111 -439.02111 -2.4992799e-06 -1.4190935e-06 -2.8967886e-06 -3.1819576e-06 -439.02111 0 463600 -439.02111 -439.02111 1.4563213e-08 -1.5397002e-07 1.954276e-07 2.2320626e-09 -439.02111 0 463620 -439.02111 -439.02111 8.6200846e-09 4.2452123e-09 1.6527623e-08 5.0874189e-09 -439.02111 0 Loop time of 0.542342 on 1 procs for 797 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 = -439.020725215 -439.021107498 -439.021107498 Force two-norm initial, final = 0.196161 2.27635e-11 Force max component initial, final = 0.175263 2.03637e-11 Final line search alpha, max atom move = 1 2.03637e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39903 | 0.39903 | 0.39903 | 0.0 | 73.58 Neigh | 0.028134 | 0.028134 | 0.028134 | 0.0 | 5.19 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 3.42 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.06 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.15 Other | | 0.09552 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 463620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463620 -439.02476 -439.02476 -260.37241 -532.77843 -149.62643 -98.712372 -439.02476 0 463700 -439.02502 -439.02502 1.3010481 1.3712898 1.7809145 0.75093991 -439.02502 0 463800 -439.02502 -439.02502 -0.27202587 -0.80373944 0.81010187 -0.82244006 -439.02502 0 463900 -439.02502 -439.02502 -1.0264051 -0.94893598 -0.79421315 -1.3360661 -439.02502 0 463988 -439.02502 -439.02502 -0.0058294768 0.020512514 -0.022846552 -0.015154392 -439.02502 0 Loop time of 0.190399 on 1 procs for 368 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 = -439.02475732 -439.025024677 -439.025024677 Force two-norm initial, final = 0.693522 4.48949e-05 Force max component initial, final = 0.656329 2.81367e-05 Final line search alpha, max atom move = 1 2.81367e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14251 | 0.14251 | 0.14251 | 0.0 | 74.85 Neigh | 0.015405 | 0.015405 | 0.015405 | 0.0 | 8.09 Comm | 0.0083585 | 0.0083585 | 0.0083585 | 0.0 | 4.39 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.06 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.19 Other | | 0.02363 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 60 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 : 463988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463988 -439.0101 -439.0101 -219.69146 -625.76539 -133.28613 99.977122 -439.0101 0 464000 -439.01052 -439.01052 14.321571 13.655703 9.8762586 19.432753 -439.01052 0 464100 -439.01059 -439.01059 0.74559182 0.64909551 1.5768227 0.010857234 -439.01059 0 464200 -439.01059 -439.01059 0.91643009 3.898992 -1.2601072 0.11040554 -439.01059 0 464300 -439.0106 -439.0106 -0.11743972 -0.25450381 -0.11748041 0.019665066 -439.0106 0 464400 -439.0106 -439.0106 0.046074025 0.063154827 0.030334035 0.044733214 -439.0106 0 464500 -439.0106 -439.0106 0.05864419 0.046876029 0.10026862 0.028787926 -439.0106 0 464600 -439.0106 -439.0106 0.02482776 0.052042542 0.051607057 -0.029166317 -439.0106 0 464611 -439.0106 -439.0106 -0.032999628 -0.024869185 -0.08213071 0.0080010104 -439.0106 0 Loop time of 0.333943 on 1 procs for 623 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 = -439.010095122 -439.010595814 -439.010595814 Force two-norm initial, final = 0.800204 0.000135626 Force max component initial, final = 0.770742 0.00010113 Final line search alpha, max atom move = 1 0.00010113 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25238 | 0.25238 | 0.25238 | 0.0 | 75.58 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 7.06 Comm | 0.014354 | 0.014354 | 0.014354 | 0.0 | 4.30 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.09 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.21 Other | | 0.04262 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 464611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464611 -438.96323 -438.96323 -37.424769 -409.70624 -100.28797 397.7199 -438.96323 0 464700 -438.9645 -438.9645 -4.5315074 -7.3441414 -3.0995901 -3.1507907 -438.9645 0 464800 -438.96452 -438.96452 -3.5852746 0.016371504 -1.4454282 -9.326767 -438.96452 0 464900 -438.96452 -438.96452 -1.8152361 2.5124709 -7.6547763 -0.30340285 -438.96452 0 465000 -438.96452 -438.96452 0.63411387 0.55660982 0.77440504 0.57132676 -438.96452 0 465100 -438.96452 -438.96452 0.0094683145 -0.00026467056 0.00072638125 0.027943233 -438.96452 0 465200 -438.96452 -438.96452 0.0023638743 -0.00031267524 0.0056133613 0.0017909368 -438.96452 0 465300 -438.96452 -438.96452 -0.00029371486 0.00044245818 -0.0019374786 0.00061387587 -438.96452 0 465400 -438.96452 -438.96452 -1.4414686e-06 2.152107e-06 -4.5703074e-07 -6.0194821e-06 -438.96452 0 465500 -438.96452 -438.96452 -3.8116239e-08 -7.7933772e-08 -1.7601564e-08 -1.881338e-08 -438.96452 0 465575 -438.96452 -438.96452 8.2139447e-09 5.5025109e-09 1.4321341e-08 4.8179825e-09 -438.96452 0 Loop time of 0.555564 on 1 procs for 964 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 = -438.963226265 -438.964524477 -438.964524477 Force two-norm initial, final = 0.725885 1.98508e-11 Force max component initial, final = 0.504559 1.76356e-11 Final line search alpha, max atom move = 1 1.76356e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41548 | 0.41548 | 0.41548 | 0.0 | 74.78 Neigh | 0.038286 | 0.038286 | 0.038286 | 0.0 | 6.89 Comm | 0.035427 | 0.035427 | 0.035427 | 0.0 | 6.38 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.08 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.20 Other | | 0.06487 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 132 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 : 465575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465575 -438.89101 -438.89101 48.824109 -302.18123 -104.23721 552.89076 -438.89101 0 465600 -438.89274 -438.89274 -43.953615 41.863116 -62.007393 -111.71657 -438.89274 0 465700 -438.89292 -438.89292 2.922651 3.7161842 1.9359616 3.1158071 -438.89292 0 465800 -438.89293 -438.89293 -0.11020353 0.076990345 -0.052523014 -0.35507791 -438.89293 0 465900 -438.89293 -438.89293 -0.16602418 0.057958899 -0.14403725 -0.4119942 -438.89293 0 466000 -438.89293 -438.89293 0.086273181 0.035828508 0.12044849 0.10254255 -438.89293 0 466100 -438.89293 -438.89293 0.0054092652 0.0058681686 0.004773354 0.005586273 -438.89293 0 466200 -438.89293 -438.89293 0.0064050608 -0.0024421799 0.013225465 0.0084318968 -438.89293 0 466300 -438.89293 -438.89293 -2.5069913e-05 0.00010824944 -9.5495887e-05 -8.7963288e-05 -438.89293 0 466400 -438.89293 -438.89293 -1.6682265e-08 -2.324399e-08 -7.6779441e-08 4.9976634e-08 -438.89293 0 466500 -438.89293 -438.89293 7.8021956e-10 1.5154713e-08 -1.1524644e-08 -1.2894101e-09 -438.89293 0 466548 -438.89293 -438.89293 -5.1778562e-09 -9.2365802e-09 -4.5363565e-09 -1.7606319e-09 -438.89293 0 Loop time of 0.628845 on 1 procs for 973 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 = -438.891014917 -438.892933559 -438.892933559 Force two-norm initial, final = 0.803454 1.32664e-11 Force max component initial, final = 0.680879 1.13791e-11 Final line search alpha, max atom move = 1 1.13791e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4897 | 0.4897 | 0.4897 | 0.0 | 77.87 Neigh | 0.043172 | 0.043172 | 0.043172 | 0.0 | 6.87 Comm | 0.024876 | 0.024876 | 0.024876 | 0.0 | 3.96 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.06 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.18 Other | | 0.06961 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 466548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466548 -438.80971 -438.80971 -24.852814 -414.39211 -172.3676 512.20126 -438.80971 0 466600 -438.81122 -438.81122 -11.074195 -7.5412705 -14.507522 -11.173792 -438.81122 0 466700 -438.81131 -438.81131 -0.28111194 -0.61002569 -1.4813136 1.2480035 -438.81131 0 466800 -438.81131 -438.81131 1.6383852 1.6237013 1.6222958 1.6691584 -438.81131 0 466900 -438.81131 -438.81131 0.007526247 -0.0057924528 0.10968512 -0.081313924 -438.81131 0 466944 -438.81131 -438.81131 0.011693409 0.053292544 -0.011301469 -0.0069108488 -438.81131 0 Loop time of 0.226375 on 1 procs for 396 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 = -438.809711999 -438.811310328 -438.811310328 Force two-norm initial, final = 0.85106 7.46581e-05 Force max component initial, final = 0.630797 6.56574e-05 Final line search alpha, max atom move = 1 6.56574e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15791 | 0.15791 | 0.15791 | 0.0 | 69.76 Neigh | 0.033387 | 0.033387 | 0.033387 | 0.0 | 14.75 Comm | 0.010419 | 0.010419 | 0.010419 | 0.0 | 4.60 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.18 Other | | 0.02415 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 466944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466944 -438.73228 -438.73228 -70.036657 -469.37961 -197.34707 456.61672 -438.73228 0 467000 -438.73339 -438.73339 -4.0170426 -15.987372 -19.408439 23.344683 -438.73339 0 467100 -438.73344 -438.73344 -3.7093698 4.6091643 -21.336855 5.5995815 -438.73344 0 467200 -438.73346 -438.73346 -0.040765037 -0.13522156 -0.12625001 0.13917646 -438.73346 0 467300 -438.73346 -438.73346 0.11580757 0.14205041 0.0063550013 0.19901729 -438.73346 0 467400 -438.73346 -438.73346 -0.017431917 0.15909458 -0.075167139 -0.13622319 -438.73346 0 467476 -438.73346 -438.73346 0.00083154238 0.0010377258 0.00065936722 0.00079753416 -438.73346 0 Loop time of 0.323007 on 1 procs for 532 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 = -438.732281089 -438.733458795 -438.733458795 Force two-norm initial, final = 0.851006 1.8962e-06 Force max component initial, final = 0.578065 1.27849e-06 Final line search alpha, max atom move = 1 1.27849e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22675 | 0.22675 | 0.22675 | 0.0 | 70.20 Neigh | 0.044629 | 0.044629 | 0.044629 | 0.0 | 13.82 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 4.65 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.06 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.19 Other | | 0.03582 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 163 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 : 467476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467476 -438.66403 -438.66403 -35.565297 -401.62243 -152.38874 447.31528 -438.66403 0 467500 -438.66495 -438.66495 13.87681 -16.432004 42.597646 15.464788 -438.66495 0 467600 -438.66507 -438.66507 -0.92179891 0.48166604 -0.034230846 -3.2128319 -438.66507 0 467700 -438.66508 -438.66508 -0.32370046 0.85914739 -4.0751692 2.2449205 -438.66508 0 467800 -438.66508 -438.66508 -0.065423866 -0.052725879 -0.038923846 -0.10462187 -438.66508 0 467900 -438.66508 -438.66508 0.011838275 0.026751734 0.0053290725 0.0034340177 -438.66508 0 468000 -438.66508 -438.66508 0.00089573946 0.0010178513 0.00078049526 0.00088887183 -438.66508 0 468100 -438.66508 -438.66508 9.0395094e-05 7.8075832e-05 0.00010324417 8.9865279e-05 -438.66508 0 468200 -438.66508 -438.66508 3.5899781e-06 3.6901324e-06 3.4990841e-06 3.5807177e-06 -438.66508 0 468300 -438.66508 -438.66508 -2.3838974e-07 -3.3603125e-07 -2.6296591e-07 -1.1617208e-07 -438.66508 0 468400 -438.66508 -438.66508 1.6965651e-11 3.835232e-10 -9.2428571e-10 5.9165946e-10 -438.66508 0 468500 -438.66508 -438.66508 2.2386242e-09 2.4979768e-09 1.5269582e-09 2.6909376e-09 -438.66508 0 468504 -438.66508 -438.66508 7.3352509e-10 7.8563597e-10 1.2963222e-09 1.1861711e-10 -438.66508 0 Loop time of 0.586669 on 1 procs for 1028 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 = -438.664029463 -438.66508442 -438.66508442 Force two-norm initial, final = 0.772967 2.33522e-12 Force max component initial, final = 0.550882 1.59647e-12 Final line search alpha, max atom move = 1 1.59647e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45066 | 0.45066 | 0.45066 | 0.0 | 76.82 Neigh | 0.029723 | 0.029723 | 0.029723 | 0.0 | 5.07 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 3.90 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.04 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.19 Other | | 0.08206 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 112 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 : 468504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468504 -438.60711 -438.60711 13.725761 -299.43253 -86.921589 427.5314 -438.60711 0 468600 -438.60801 -438.60801 -13.34696 -27.143976 8.5495326 -21.446437 -438.60801 0 468700 -438.60803 -438.60803 -5.4787454 -4.1375992 -5.1802892 -7.1183478 -438.60803 0 468800 -438.60803 -438.60803 -0.28520118 0.30668619 -0.51476577 -0.64752396 -438.60803 0 468900 -438.60803 -438.60803 0.012019265 0.0016231823 -0.027246565 0.061681177 -438.60803 0 469000 -438.60803 -438.60803 0.0027541984 0.054718337 0.017761197 -0.064216938 -438.60803 0 469100 -438.60803 -438.60803 0.00014192228 -8.6778983e-05 0.00013518491 0.00037736092 -438.60803 0 469200 -438.60803 -438.60803 1.6573652e-06 1.9753037e-06 4.094899e-06 -1.098107e-06 -438.60803 0 469300 -438.60803 -438.60803 2.8605929e-07 2.4893347e-07 2.942519e-07 3.1499249e-07 -438.60803 0 469400 -438.60803 -438.60803 -7.5369936e-08 -8.1825208e-08 -3.1506771e-09 -1.4113392e-07 -438.60803 0 469500 -438.60803 -438.60803 -1.5652883e-09 -2.2558104e-09 -1.7424062e-09 -6.9764818e-10 -438.60803 0 469526 -438.60803 -438.60803 5.9880712e-09 8.1406794e-09 7.2230644e-09 2.60047e-09 -438.60803 0 Loop time of 0.768505 on 1 procs for 1022 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 = -438.607111393 -438.608034346 -438.608034346 Force two-norm initial, final = 0.661746 1.39207e-11 Force max component initial, final = 0.526518 1.00284e-11 Final line search alpha, max atom move = 1 1.00284e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6043 | 0.6043 | 0.6043 | 0.0 | 78.63 Neigh | 0.020584 | 0.020584 | 0.020584 | 0.0 | 2.68 Comm | 0.060314 | 0.060314 | 0.060314 | 0.0 | 7.85 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.04 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.13 Other | | 0.08201 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 469526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469526 -438.56357 -438.56357 40.825177 -205.62283 -41.749033 369.8474 -438.56357 0 469600 -438.56423 -438.56423 -2.0809859 -2.8351049 -3.260358 -0.14749472 -438.56423 0 469700 -438.56425 -438.56425 -0.87868392 -2.4011263 -0.66075566 0.42583017 -438.56425 0 469800 -438.56425 -438.56425 0.20708812 0.4570599 0.066134152 0.098070327 -438.56425 0 469900 -438.56425 -438.56425 -0.069350992 -0.020535434 -0.12128333 -0.066234209 -438.56425 0 470000 -438.56425 -438.56425 -0.080731933 -0.012607347 -0.17003053 -0.059557922 -438.56425 0 470100 -438.56425 -438.56425 -0.062417165 0.026424902 -0.066728075 -0.14694832 -438.56425 0 470200 -438.56425 -438.56425 -0.10556738 -0.020125223 -0.038739064 -0.25783784 -438.56425 0 470300 -438.56425 -438.56425 0.028516712 0.043380442 0.024331552 0.017838143 -438.56425 0 470400 -438.56425 -438.56425 0.012646026 0.016896733 -0.0052681544 0.0263095 -438.56425 0 470500 -438.56425 -438.56425 0.0053157368 0.0053161121 0.0058314336 0.0047996647 -438.56425 0 470600 -438.56425 -438.56425 0.00047498264 -0.002811816 0.000727215 0.0035095489 -438.56425 0 470700 -438.56425 -438.56425 -4.4840425e-06 -0.0008483237 6.846835e-05 0.00076640322 -438.56425 0 470800 -438.56425 -438.56425 -6.0324184e-07 -5.1469007e-07 -6.4774108e-07 -6.4729437e-07 -438.56425 0 470840 -438.56425 -438.56425 -4.0347773e-08 -5.3736286e-08 3.4525745e-07 -4.1256448e-07 -438.56425 0 Loop time of 1.06644 on 1 procs for 1314 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 = -438.563568231 -438.564248477 -438.564248477 Force two-norm initial, final = 0.533326 6.75602e-10 Force max component initial, final = 0.455493 5.08012e-10 Final line search alpha, max atom move = 1 5.08012e-10 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8075 | 0.8075 | 0.8075 | 0.0 | 75.72 Neigh | 0.066497 | 0.066497 | 0.066497 | 0.0 | 6.24 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 4.47 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.13 Other | | 0.1428 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 96 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 : 470840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470840 -438.53443 -438.53443 35.919446 -132.41585 -25.26608 265.44026 -438.53443 0 470900 -438.53479 -438.53479 -27.826045 -18.515635 -32.524825 -32.437676 -438.53479 0 471000 -438.5348 -438.5348 1.7582313 0.023080699 5.8668109 -0.6151976 -438.5348 0 471100 -438.5348 -438.5348 -0.23405901 -0.2846614 0.065433405 -0.48294904 -438.5348 0 471200 -438.5348 -438.5348 -0.13953963 0.03097708 -0.23356458 -0.2160314 -438.5348 0 471300 -438.5348 -438.5348 0.00045071331 -0.041187524 0.031736945 0.010802719 -438.5348 0 471400 -438.5348 -438.5348 0.022492277 0.010359031 0.02939107 0.027726729 -438.5348 0 471500 -438.5348 -438.5348 -0.011505527 -0.0071985569 -0.01579317 -0.011524855 -438.5348 0 471590 -438.5348 -438.5348 0.0012362671 0.001058147 0.0038618789 -0.0012112247 -438.5348 0 Loop time of 0.765663 on 1 procs for 750 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 = -438.534430568 -438.534798268 -438.534798268 Force two-norm initial, final = 0.374264 5.33517e-06 Force max component initial, final = 0.326922 4.75652e-06 Final line search alpha, max atom move = 1 4.75652e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5929 | 0.5929 | 0.5929 | 0.0 | 77.44 Neigh | 0.025336 | 0.025336 | 0.025336 | 0.0 | 3.31 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 4.73 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.03 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.11 Other | | 0.1102 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 55 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 : 471590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471590 -438.51942 -438.51942 15.097286 -72.455777 -18.55723 136.30486 -438.51942 0 471600 -438.5195 -438.5195 -8.4618432 -4.0564111 -11.112575 -10.216543 -438.5195 0 471700 -438.51953 -438.51953 -2.0209434 -4.5496713 1.5771574 -3.0903163 -438.51953 0 471800 -438.51953 -438.51953 -0.097061339 0.2670321 -0.03460249 -0.52361363 -438.51953 0 471900 -438.51953 -438.51953 0.0069535043 0.042624307 0.015906238 -0.037670032 -438.51953 0 472000 -438.51953 -438.51953 0.0012521306 -0.00120524 -0.0019153363 0.0068769681 -438.51953 0 472100 -438.51953 -438.51953 0.0022290624 0.0025086865 0.0022289418 0.001949559 -438.51953 0 472200 -438.51953 -438.51953 0.00011160304 0.00011853917 0.00010215766 0.0001141123 -438.51953 0 472300 -438.51953 -438.51953 8.3509908e-06 5.8235565e-06 1.0349735e-05 8.8796807e-06 -438.51953 0 472400 -438.51953 -438.51953 -2.6771969e-09 -8.2947534e-10 -1.6540035e-08 9.3379197e-09 -438.51953 0 472500 -438.51953 -438.51953 -5.2049849e-09 -7.2983528e-09 -2.325023e-09 -5.9915789e-09 -438.51953 0 472543 -438.51953 -438.51953 -1.1978609e-09 -2.5109631e-10 -1.4949195e-09 -1.8475669e-09 -438.51953 0 Loop time of 0.967014 on 1 procs for 953 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.51941829 -438.519529625 -438.519529625 Force two-norm initial, final = 0.195913 3.65692e-12 Force max component initial, final = 0.167882 2.27544e-12 Final line search alpha, max atom move = 1 2.27544e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80417 | 0.80417 | 0.80417 | 0.0 | 83.16 Neigh | 0.012118 | 0.012118 | 0.012118 | 0.0 | 1.25 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 2.11 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.04 Modify | 0.015703 | 0.015703 | 0.015703 | 0.0 | 1.62 Other | | 0.1142 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 472543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472543 -438.51802 -438.51802 1.2141028 -7.3889544 -2.1415978 13.172861 -438.51802 0 472600 -438.51803 -438.51803 -0.42973966 -1.9649151 -0.19122786 0.86692401 -438.51803 0 472700 -438.51804 -438.51804 -0.83221422 1.3637022 -4.3337419 0.47339707 -438.51804 0 472800 -438.51804 -438.51804 -0.3828491 -0.40919198 -0.30995338 -0.42940193 -438.51804 0 472900 -438.51804 -438.51804 -0.010994952 -0.018700109 0.0020857986 -0.016370546 -438.51804 0 473000 -438.51804 -438.51804 -2.8340015e-07 -2.1268618e-05 3.8919139e-05 -1.8500722e-05 -438.51804 0 473100 -438.51804 -438.51804 9.0299787e-07 9.9712352e-07 6.3857664e-07 1.0732934e-06 -438.51804 0 473200 -438.51804 -438.51804 -3.9035353e-09 -1.150561e-09 -1.0276801e-09 -9.532365e-09 -438.51804 0 473243 -438.51804 -438.51804 2.7358071e-09 6.2686745e-10 1.7322438e-09 5.8483099e-09 -438.51804 0 Loop time of 0.721064 on 1 procs for 700 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 = -438.518015078 -438.51803548 -438.51803548 Force two-norm initial, final = 0.0259303 7.67874e-12 Force max component initial, final = 0.0162248 7.20323e-12 Final line search alpha, max atom move = 1 7.20323e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5677 | 0.5677 | 0.5677 | 0.0 | 78.73 Neigh | 0.018635 | 0.018635 | 0.018635 | 0.0 | 2.58 Comm | 0.033497 | 0.033497 | 0.033497 | 0.0 | 4.65 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.11 Other | | 0.1002 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 473243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473243 -438.53022 -438.53022 -9.6296927 59.895638 16.436162 -105.22088 -438.53022 0 473300 -438.53029 -438.53029 0.6879026 0.77938705 -0.13208988 1.4164106 -438.53029 0 473400 -438.53029 -438.53029 -0.96959424 -1.1373083 -0.21736867 -1.5541057 -438.53029 0 473500 -438.53029 -438.53029 0.078425036 0.22728782 -0.10581864 0.11380593 -438.53029 0 473600 -438.53029 -438.53029 -0.026738998 -0.087411412 -0.43144365 0.43863807 -438.53029 0 473700 -438.53029 -438.53029 -0.088473357 -0.057471831 -0.12502626 -0.082921976 -438.53029 0 473800 -438.53029 -438.53029 0.0090937763 0.0058343502 0.036712805 -0.015265827 -438.53029 0 473900 -438.53029 -438.53029 -0.0020975786 -0.0023812861 -0.0025817625 -0.0013296872 -438.53029 0 474000 -438.53029 -438.53029 5.9955281e-08 3.5718516e-06 3.0799681e-06 -6.4719539e-06 -438.53029 0 474065 -438.53029 -438.53029 -7.3996584e-09 -1.596211e-08 -2.1183183e-08 1.4946317e-08 -438.53029 0 Loop time of 0.797903 on 1 procs for 822 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 = -438.530218319 -438.530292803 -438.530292803 Force two-norm initial, final = 0.154077 4.32145e-11 Force max component initial, final = 0.129599 2.60907e-11 Final line search alpha, max atom move = 1 2.60907e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61377 | 0.61377 | 0.61377 | 0.0 | 76.92 Neigh | 0.025316 | 0.025316 | 0.025316 | 0.0 | 3.17 Comm | 0.053622 | 0.053622 | 0.053622 | 0.0 | 6.72 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.11 Other | | 0.1041 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 474065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474065 -438.55633 -438.55633 -27.864388 119.01562 26.61829 -229.22708 -438.55633 0 474100 -438.5566 -438.5566 -2.0810541 9.0680435 -2.6950627 -12.616143 -438.5566 0 474200 -438.55662 -438.55662 5.4629409 2.8982625 6.2397437 7.2508166 -438.55662 0 474300 -438.55663 -438.55663 0.20921256 0.11613795 0.56064473 -0.049145004 -438.55663 0 474400 -438.55663 -438.55663 -0.19890341 0.3280418 -0.23520937 -0.68954267 -438.55663 0 474500 -438.55663 -438.55663 0.013126956 0.034822005 0.0035293681 0.001029493 -438.55663 0 474600 -438.55663 -438.55663 0.0016495221 0.0018146617 0.00031952957 0.0028143751 -438.55663 0 474700 -438.55663 -438.55663 5.4841134e-06 -1.0153916e-05 0.00021712753 -0.00019052127 -438.55663 0 474800 -438.55663 -438.55663 -7.5868344e-06 -4.9438177e-06 -8.758206e-06 -9.0584795e-06 -438.55663 0 474900 -438.55663 -438.55663 8.4287683e-09 1.913079e-08 -1.1037794e-08 1.7193309e-08 -438.55663 0 474976 -438.55663 -438.55663 6.0822541e-09 1.423327e-08 -1.0137613e-09 5.0272536e-09 -438.55663 0 Loop time of 0.652868 on 1 procs for 911 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 = -438.556334485 -438.556626735 -438.556626735 Force two-norm initial, final = 0.326304 2.28883e-11 Force max component initial, final = 0.282333 1.75283e-11 Final line search alpha, max atom move = 1 1.75283e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50636 | 0.50636 | 0.50636 | 0.0 | 77.56 Neigh | 0.028355 | 0.028355 | 0.028355 | 0.0 | 4.34 Comm | 0.03137 | 0.03137 | 0.03137 | 0.0 | 4.81 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.07 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.16 Other | | 0.08528 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 474976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474976 -438.59675 -438.59675 -36.492917 186.43739 38.020356 -333.93649 -438.59675 0 475000 -438.59727 -438.59727 39.916449 67.796321 64.55355 -12.600524 -438.59727 0 475100 -438.59734 -438.59734 -14.035062 -24.354765 -9.2187796 -8.5316423 -438.59734 0 475200 -438.59734 -438.59734 -0.053124775 0.22909394 -0.16124869 -0.22721957 -438.59734 0 475300 -438.59734 -438.59734 -0.0056579247 0.0014318106 0.0057320174 -0.024137602 -438.59734 0 475400 -438.59734 -438.59734 0.00014829078 -0.0024000679 0.00081264055 0.0020322997 -438.59734 0 475500 -438.59734 -438.59734 -8.1509386e-05 -0.00021521605 -8.4057484e-05 5.4745373e-05 -438.59734 0 475600 -438.59734 -438.59734 -3.3352637e-07 -3.4310968e-07 -2.3470115e-07 -4.2276828e-07 -438.59734 0 475700 -438.59734 -438.59734 -1.4235816e-08 -1.2651814e-08 -1.4129564e-08 -1.5926071e-08 -438.59734 0 475793 -438.59734 -438.59734 -1.3403584e-09 1.8341702e-09 -2.7571798e-10 -5.5795275e-09 -438.59734 0 Loop time of 0.691792 on 1 procs for 817 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.596754541 -438.59734303 -438.59734303 Force two-norm initial, final = 0.481928 7.29813e-12 Force max component initial, final = 0.411288 6.87304e-12 Final line search alpha, max atom move = 1 6.87304e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49129 | 0.49129 | 0.49129 | 0.0 | 71.02 Neigh | 0.10404 | 0.10404 | 0.10404 | 0.0 | 15.04 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 2.73 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.05 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.13 Other | | 0.07633 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 475793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475793 -438.65085 -438.65085 -13.956909 275.53416 75.896689 -393.30158 -438.65085 0 475800 -438.65133 -438.65133 -216.35842 -105.62761 -434.60038 -108.84728 -438.65133 0 475900 -438.65168 -438.65168 -5.8157199 -4.8506867 -0.83831879 -11.758154 -438.65168 0 476000 -438.65168 -438.65168 -1.9158182 -2.0811175 -0.94170017 -2.7246368 -438.65168 0 476100 -438.65168 -438.65168 0.046791811 0.011694849 0.10607372 0.022606863 -438.65168 0 476200 -438.65168 -438.65168 0.00012430001 -0.0078756135 0.0080738851 0.00017462851 -438.65168 0 476300 -438.65168 -438.65168 2.3038377e-07 1.7751314e-05 1.4054317e-05 -3.111448e-05 -438.65168 0 476347 -438.65168 -438.65168 -1.2232821e-07 -5.6777415e-06 4.9193974e-06 3.9135944e-07 -438.65168 0 Loop time of 0.384622 on 1 procs for 554 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 = -438.650852934 -438.65168423 -438.65168423 Force two-norm initial, final = 0.607794 9.30795e-09 Force max component initial, final = 0.484382 6.99062e-09 Final line search alpha, max atom move = 1 6.99062e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27326 | 0.27326 | 0.27326 | 0.0 | 71.05 Neigh | 0.01972 | 0.01972 | 0.01972 | 0.0 | 5.13 Comm | 0.027766 | 0.027766 | 0.027766 | 0.0 | 7.22 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.08 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.17 Other | | 0.06289 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 476347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476347 -438.7168 -438.7168 34.318876 375.54423 139.35328 -411.94089 -438.7168 0 476400 -438.71772 -438.71772 -38.066655 -34.182045 -35.613485 -44.404435 -438.71772 0 476500 -438.71776 -438.71776 -2.6683464 -3.4245059 -1.1343496 -3.4461837 -438.71776 0 476600 -438.71776 -438.71776 -0.24474393 -0.19005341 -0.44433197 -0.099846404 -438.71776 0 476700 -438.71776 -438.71776 1.2446627 0.96155891 1.1058948 1.6665344 -438.71776 0 476800 -438.71776 -438.71776 -0.041403293 -0.076273053 0.059397108 -0.10733393 -438.71776 0 476900 -438.71776 -438.71776 -0.057283664 0.18916999 -0.20263927 -0.15838171 -438.71776 0 477000 -438.71776 -438.71776 -0.20333585 -0.17653442 -0.10668932 -0.32678381 -438.71776 0 477100 -438.71776 -438.71776 -0.058302198 -0.083510786 -0.034483816 -0.056911993 -438.71776 0 477200 -438.71776 -438.71776 0.0016823225 0.00083999704 0.0027145718 0.0014923986 -438.71776 0 477300 -438.71776 -438.71776 -7.0785889e-06 -7.1508987e-05 -4.7082614e-05 9.7355834e-05 -438.71776 0 477367 -438.71776 -438.71776 1.8871923e-05 3.1774137e-06 7.9037893e-06 4.5534565e-05 -438.71776 0 Loop time of 0.838099 on 1 procs for 1020 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 = -438.716803058 -438.71776206 -438.71776206 Force two-norm initial, final = 0.715775 8.94021e-08 Force max component initial, final = 0.50732 5.60955e-08 Final line search alpha, max atom move = 1 5.60955e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63877 | 0.63877 | 0.63877 | 0.0 | 76.22 Neigh | 0.056954 | 0.056954 | 0.056954 | 0.0 | 6.80 Comm | 0.038394 | 0.038394 | 0.038394 | 0.0 | 4.58 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.04 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.12 Other | | 0.1026 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 477367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477367 -438.7928 -438.7928 80.404122 459.23376 191.70493 -409.72632 -438.7928 0 477400 -438.79373 -438.79373 4.3893489 -7.1666987 12.102495 8.2322502 -438.79373 0 477500 -438.79381 -438.79381 2.3081657 1.2947813 -0.39293874 6.0226544 -438.79381 0 477600 -438.79381 -438.79381 -2.3803593 0.26556969 -4.5539784 -2.8526691 -438.79381 0 477700 -438.79382 -438.79382 0.023179987 0.053596054 0.0076982783 0.0082456295 -438.79382 0 477800 -438.79382 -438.79382 0.0039225863 0.0020479916 0.0065824022 0.003137365 -438.79382 0 477818 -438.79382 -438.79382 0.00019937489 0.0018203147 0.0031255479 -0.004347738 -438.79382 0 Loop time of 0.224094 on 1 procs for 451 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 = -438.792804784 -438.793815359 -438.793815359 Force two-norm initial, final = 0.800912 7.28674e-06 Force max component initial, final = 0.565559 5.35648e-06 Final line search alpha, max atom move = 1 5.35648e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16444 | 0.16444 | 0.16444 | 0.0 | 73.38 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 10.94 Comm | 0.0095983 | 0.0095983 | 0.0095983 | 0.0 | 4.28 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.08 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.19 Other | | 0.02492 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 96 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 : 477818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477818 -438.87399 -438.87399 38.659074 401.0409 173.60697 -458.67065 -438.87399 0 477900 -438.8753 -438.8753 -26.225169 -33.642327 -48.988371 3.9551891 -438.8753 0 478000 -438.87532 -438.87532 -0.40680443 -0.72126743 -0.81849339 0.31934751 -438.87532 0 478100 -438.87533 -438.87533 -4.5303851 4.7177153 -15.712387 -2.5964834 -438.87533 0 478200 -438.87533 -438.87533 -0.055298033 -0.06466695 -0.026480476 -0.074746671 -438.87533 0 478300 -438.87533 -438.87533 -0.0039823351 -0.010428861 0.015273663 -0.016791808 -438.87533 0 478400 -438.87533 -438.87533 -0.0012598127 -0.00076860246 -0.0028900679 -0.00012076757 -438.87533 0 478442 -438.87533 -438.87533 -0.0030399133 -0.0029494537 -0.0026714202 -0.0034988661 -438.87533 0 Loop time of 0.360705 on 1 procs for 624 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 = -438.873994266 -438.875329256 -438.875329256 Force two-norm initial, final = 0.790289 8.03084e-06 Force max component initial, final = 0.564878 4.31076e-06 Final line search alpha, max atom move = 1 4.31076e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27939 | 0.27939 | 0.27939 | 0.0 | 77.46 Neigh | 0.029724 | 0.029724 | 0.029724 | 0.0 | 8.24 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.83 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.07 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.15 Other | | 0.03696 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 478442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478442 -438.94854 -438.94854 -52.989724 266.36542 102.01674 -527.35132 -438.94854 0 478500 -438.95027 -438.95027 19.481724 14.918273 30.348952 13.177947 -438.95027 0 478600 -438.9503 -438.9503 -10.987414 -15.696553 15.637245 -32.902934 -438.9503 0 478700 -438.95031 -438.95031 -0.32314298 -0.37118776 -0.42802299 -0.1702182 -438.95031 0 478800 -438.95031 -438.95031 0.79869551 1.5766458 0.071287443 0.74815329 -438.95031 0 478900 -438.95031 -438.95031 -0.031345715 -0.079416379 -0.050369348 0.035748581 -438.95031 0 479000 -438.95031 -438.95031 7.3510165e-05 -0.00048824257 -0.00036301936 0.0010717924 -438.95031 0 479059 -438.95031 -438.95031 0.00022853641 0.00016833597 0.00027708108 0.00024019218 -438.95031 0 Loop time of 0.588707 on 1 procs for 617 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 = -438.9485387 -438.950305449 -438.950305449 Force two-norm initial, final = 0.753276 5.03395e-07 Force max component initial, final = 0.649467 3.41225e-07 Final line search alpha, max atom move = 1 3.41225e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42075 | 0.42075 | 0.42075 | 0.0 | 71.47 Neigh | 0.058661 | 0.058661 | 0.058661 | 0.0 | 9.96 Comm | 0.026017 | 0.026017 | 0.026017 | 0.0 | 4.42 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.08252 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 109 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 : 479059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479059 -439.00143 -439.00143 5.3173094 348.9965 100.03144 -433.07601 -439.00143 0 479100 -439.00269 -439.00269 -57.130774 -71.207046 -31.239213 -68.946062 -439.00269 0 479200 -439.00277 -439.00277 -25.849211 -21.261361 -37.724424 -18.561848 -439.00277 0 479300 -439.00278 -439.00278 0.5743639 0.90368665 -2.3433476 3.1627527 -439.00278 0 479400 -439.00278 -439.00278 -0.079261121 -0.074642625 -0.17587551 0.01273477 -439.00278 0 479500 -439.00278 -439.00278 0.001559935 0.041126898 -0.15622394 0.11977685 -439.00278 0 479537 -439.00278 -439.00278 -0.024741125 -0.0069776737 -0.027228266 -0.040017434 -439.00278 0 Loop time of 0.531752 on 1 procs for 478 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 = -439.001429741 -439.002779292 -439.002779292 Force two-norm initial, final = 0.707143 6.33224e-05 Force max component initial, final = 0.53334 4.93004e-05 Final line search alpha, max atom move = 1 4.93004e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35848 | 0.35848 | 0.35848 | 0.0 | 67.41 Neigh | 0.079847 | 0.079847 | 0.079847 | 0.0 | 15.02 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 2.55 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.04 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.11 Other | | 0.07909 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 479537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479537 -439.02332 -439.02332 175.63322 595.08046 132.2396 -200.42038 -439.02332 0 479600 -439.02387 -439.02387 -0.69288445 -4.5312329 -0.76231942 3.214899 -439.02387 0 479700 -439.0239 -439.0239 2.8527109 0.96214895 5.3055763 2.2904075 -439.0239 0 479800 -439.0239 -439.0239 -0.69923597 -0.55854753 -0.86636882 -0.67279156 -439.0239 0 479900 -439.0239 -439.0239 -0.064120183 -0.057178625 0.098795458 -0.23397738 -439.0239 0 480000 -439.0239 -439.0239 -0.05089726 -0.063145779 -0.035531892 -0.054014107 -439.0239 0 480100 -439.0239 -439.0239 0.0024262508 0.00053239678 0.0025539148 0.0041924408 -439.0239 0 480200 -439.0239 -439.0239 -0.00016285951 -0.0015847824 0.0026075854 -0.0015113815 -439.0239 0 480300 -439.0239 -439.0239 1.367511e-10 -1.4883704e-08 2.203329e-08 -6.7393318e-09 -439.0239 0 480400 -439.0239 -439.0239 -3.4016956e-09 -4.08108e-08 3.6531194e-08 -5.9254806e-09 -439.0239 0 480414 -439.0239 -439.0239 8.2970307e-09 7.2657841e-09 1.5297503e-08 2.3278046e-09 -439.0239 0 Loop time of 0.764366 on 1 procs for 877 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.023320472 -439.023900977 -439.023900977 Force two-norm initial, final = 0.792906 2.20591e-11 Force max component initial, final = 0.732851 1.88435e-11 Final line search alpha, max atom move = 1 1.88435e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56098 | 0.56098 | 0.56098 | 0.0 | 73.39 Neigh | 0.030373 | 0.030373 | 0.030373 | 0.0 | 3.97 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 4.56 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.05 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.12 Other | | 0.1368 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 480414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480414 -439.02228 -439.02228 218.04291 556.42739 137.54396 -39.842627 -439.02228 0 480500 -439.02246 -439.02246 4.8811511 5.1433946 3.2919738 6.2080849 -439.02246 0 480600 -439.02246 -439.02246 -0.79083905 0.15672415 -1.4348964 -1.0943449 -439.02246 0 480700 -439.02246 -439.02246 -0.27025742 -0.29174174 -0.033824266 -0.48520625 -439.02246 0 480800 -439.02246 -439.02246 0.054413669 0.042656656 0.042528697 0.078055656 -439.02246 0 480900 -439.02246 -439.02246 1.7362648e-05 -0.00015709559 0.00021927484 -1.0091307e-05 -439.02246 0 480958 -439.02246 -439.02246 8.5231678e-08 -2.2850602e-06 6.9774414e-07 1.8430111e-06 -439.02246 0 Loop time of 0.268596 on 1 procs for 544 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 = -439.022282487 -439.022464214 -439.022464214 Force two-norm initial, final = 0.707811 3.89867e-09 Force max component initial, final = 0.685322 2.81346e-09 Final line search alpha, max atom move = 1 2.81346e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21514 | 0.21514 | 0.21514 | 0.0 | 80.10 Neigh | 0.0060959 | 0.0060959 | 0.0060959 | 0.0 | 2.27 Comm | 0.011116 | 0.011116 | 0.011116 | 0.0 | 4.14 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.05 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.21 Other | | 0.03553 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 480958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480958 -439.02262 -439.02262 29.328408 35.161857 137.0989 -84.275535 -439.02262 0 481000 -439.02281 -439.02281 24.842252 16.875354 13.352328 44.299075 -439.02281 0 481100 -439.02285 -439.02285 0.70156985 0.12225494 1.9781851 0.0042695577 -439.02285 0 481200 -439.02286 -439.02286 -1.4957329 -2.8915711 -2.3818084 0.78618073 -439.02286 0 481300 -439.02286 -439.02286 -0.46349836 0.64169231 -0.8021072 -1.2300802 -439.02286 0 481400 -439.02287 -439.02287 -1.0907723 -1.1150708 -1.1171342 -1.0401121 -439.02287 0 481500 -439.02287 -439.02287 0.012238809 0.0052788975 0.0039973356 0.027440194 -439.02287 0 481600 -439.02287 -439.02287 -0.00027294365 0.00088500569 0.0011020846 -0.0028059212 -439.02287 0 481700 -439.02287 -439.02287 -0.00096925983 -0.00069036765 -0.0011557564 -0.0010616554 -439.02287 0 481800 -439.02287 -439.02287 -9.7225822e-09 -1.7995192e-08 -6.3814859e-09 -4.7910689e-09 -439.02287 0 481816 -439.02287 -439.02287 -1.0280055e-07 -8.8508588e-08 -1.1789684e-07 -1.0199623e-07 -439.02287 0 Loop time of 0.578537 on 1 procs for 858 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 = -439.022616519 -439.022865239 -439.022865239 Force two-norm initial, final = 0.205916 2.24359e-10 Force max component initial, final = 0.168883 1.45212e-10 Final line search alpha, max atom move = 1 1.45212e-10 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45465 | 0.45465 | 0.45465 | 0.0 | 78.59 Neigh | 0.036045 | 0.036045 | 0.036045 | 0.0 | 6.23 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 3.32 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.05 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.14 Other | | 0.06755 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 143 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 : 481816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481816 -439.03727 -439.03727 -196.68906 -545.99346 143.02732 -187.10104 -439.03727 0 481900 -439.03786 -439.03786 7.0657079 0.58810496 13.40307 7.2059491 -439.03786 0 482000 -439.03789 -439.03789 -0.14570956 -0.004167566 -0.26909988 -0.16386124 -439.03789 0 482100 -439.03789 -439.03789 0.033330279 0.085336786 0.018346643 -0.0036925938 -439.03789 0 482200 -439.03789 -439.03789 0.20470919 0.44497145 0.16960684 -0.00045073706 -439.03789 0 482300 -439.03789 -439.03789 0.051351766 0.0044819123 0.13166481 0.017908575 -439.03789 0 482400 -439.03789 -439.03789 0.19339063 0.21263801 0.3521265 0.015407367 -439.03789 0 482500 -439.03789 -439.03789 0.038149601 0.062861342 -0.039751298 0.091338758 -439.03789 0 482600 -439.03789 -439.03789 0.012130157 0.063341663 -0.021195149 -0.0057560428 -439.03789 0 482700 -439.03789 -439.03789 0.014694672 0.063308741 -0.04518318 0.025958455 -439.03789 0 482800 -439.03789 -439.03789 0.022682831 0.0061810617 0.039743974 0.022123456 -439.03789 0 482900 -439.03789 -439.03789 -0.034794871 -0.034300262 -0.040297862 -0.02978649 -439.03789 0 483000 -439.03789 -439.03789 8.0874453e-07 5.3521471e-06 1.0799867e-06 -4.0059002e-06 -439.03789 0 483100 -439.03789 -439.03789 5.3421101e-06 8.6000933e-06 1.5360637e-06 5.8901732e-06 -439.03789 0 483200 -439.03789 -439.03789 1.5464084e-07 1.9978766e-07 7.1223251e-08 1.9291162e-07 -439.03789 0 483300 -439.03789 -439.03789 2.8229822e-09 7.6926512e-09 5.3384502e-09 -4.5621547e-09 -439.03789 0 483400 -439.03789 -439.03789 2.9775038e-09 4.5513052e-09 2.729563e-09 1.6516433e-09 -439.03789 0 483419 -439.03789 -439.03789 4.1460182e-09 4.2995099e-09 1.2413561e-09 6.8971886e-09 -439.03789 0 Loop time of 1.03677 on 1 procs for 1603 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 = -439.037271414 -439.037886411 -439.037886411 Force two-norm initial, final = 0.734718 1.01716e-11 Force max component initial, final = 0.672565 8.49493e-12 Final line search alpha, max atom move = 1 8.49493e-12 Iterations, force evaluations = 1603 3206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80987 | 0.80987 | 0.80987 | 0.0 | 78.12 Neigh | 0.035114 | 0.035114 | 0.035114 | 0.0 | 3.39 Comm | 0.037431 | 0.037431 | 0.037431 | 0.0 | 3.61 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.06 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.18 Other | | 0.1519 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 483419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483419 -439.05117 -439.05117 -224.41715 -750.27149 173.48104 -96.460994 -439.05117 0 483500 -439.052 -439.052 -10.046985 -8.0760848 -13.939572 -8.1252997 -439.052 0 483600 -439.05201 -439.05201 -0.40918771 -2.1661421 1.7227276 -0.78414858 -439.05201 0 483700 -439.05202 -439.05202 -0.14143853 -0.1342396 -0.022735966 -0.26734002 -439.05202 0 483800 -439.05202 -439.05202 0.040742456 -0.087507127 -0.0065264919 0.21626099 -439.05202 0 483900 -439.05202 -439.05202 -0.013568708 -0.0097174332 -0.0056316373 -0.025357053 -439.05202 0 484000 -439.05202 -439.05202 -0.00068531129 -0.00092508751 -0.00041022177 -0.0007206246 -439.05202 0 484100 -439.05202 -439.05202 -6.8282726e-05 -7.8838087e-05 -7.7926991e-05 -4.8083099e-05 -439.05202 0 484200 -439.05202 -439.05202 -7.1002288e-08 -7.8682346e-08 -7.6403231e-08 -5.7921289e-08 -439.05202 0 484286 -439.05202 -439.05202 -3.5889143e-09 -8.6682399e-09 -7.5035269e-09 5.4050239e-09 -439.05202 0 Loop time of 0.4885 on 1 procs for 867 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 = -439.051165781 -439.052016643 -439.052016643 Force two-norm initial, final = 0.957975 1.77163e-11 Force max component initial, final = 0.924038 1.06821e-11 Final line search alpha, max atom move = 1 1.06821e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36851 | 0.36851 | 0.36851 | 0.0 | 75.44 Neigh | 0.031681 | 0.031681 | 0.031681 | 0.0 | 6.49 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 4.63 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.08 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.22 Other | | 0.06419 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 484286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484286 -439.04588 -439.04588 -37.721068 -534.62172 204.80959 216.64893 -439.04588 0 484300 -439.04668 -439.04668 -20.878742 -8.4663 -23.197367 -30.972559 -439.04668 0 484400 -439.04687 -439.04687 3.5841169 6.8429885 -4.8427114 8.7520738 -439.04687 0 484500 -439.04688 -439.04688 3.4693576 3.437124 5.9535777 1.0173712 -439.04688 0 484600 -439.04688 -439.04688 -0.44809996 -0.10778159 -0.5409212 -0.69559707 -439.04688 0 484700 -439.04688 -439.04688 0.018306765 0.020754929 0.015042831 0.019122535 -439.04688 0 484765 -439.04688 -439.04688 -0.0021407018 -0.0015426861 -0.0025286173 -0.002350802 -439.04688 0 Loop time of 0.298222 on 1 procs for 479 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 = -439.045876804 -439.046880346 -439.046880346 Force two-norm initial, final = 0.759885 5.98472e-06 Force max component initial, final = 0.658346 3.11239e-06 Final line search alpha, max atom move = 1 3.11239e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22161 | 0.22161 | 0.22161 | 0.0 | 74.31 Neigh | 0.026499 | 0.026499 | 0.026499 | 0.0 | 8.89 Comm | 0.013065 | 0.013065 | 0.013065 | 0.0 | 4.38 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.09 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.17 Other | | 0.03627 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 93 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 : 484765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484765 -439.01627 -439.01627 167.10965 -178.43712 182.17877 497.58731 -439.01627 0 484800 -439.01816 -439.01816 -16.093014 -19.820538 -8.0149443 -20.44356 -439.01816 0 484900 -439.01829 -439.01829 -10.216833 -10.64047 -6.4217379 -13.588292 -439.01829 0 485000 -439.01829 -439.01829 0.83740521 0.65268373 0.84780227 1.0117296 -439.01829 0 485100 -439.01829 -439.01829 -0.34018459 -0.56339965 -0.043975176 -0.41317893 -439.01829 0 485200 -439.01829 -439.01829 0.00371236 0.065473897 -0.0040478285 -0.050288989 -439.01829 0 485300 -439.01829 -439.01829 -2.0916385e-05 -0.0011545605 -0.00023999937 0.0013318107 -439.01829 0 485400 -439.01829 -439.01829 -8.1449057e-07 -9.4434886e-07 -8.3063836e-07 -6.6848449e-07 -439.01829 0 485500 -439.01829 -439.01829 3.3557207e-08 3.2125684e-08 -1.2779374e-08 8.1325311e-08 -439.01829 0 485591 -439.01829 -439.01829 1.319448e-09 1.0334135e-09 3.5165701e-10 2.5732734e-09 -439.01829 0 Loop time of 0.557065 on 1 procs for 826 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 = -439.016274739 -439.018292176 -439.018292176 Force two-norm initial, final = 0.707639 3.98757e-12 Force max component initial, final = 0.612747 3.16832e-12 Final line search alpha, max atom move = 1 3.16832e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40002 | 0.40002 | 0.40002 | 0.0 | 71.81 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 4.91 Comm | 0.049687 | 0.049687 | 0.049687 | 0.0 | 8.92 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.05 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.16 Other | | 0.07885 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 485591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485591 -438.98318 -438.98318 3.6292524 193.74303 -433.52439 250.66912 -438.98318 0 485600 -438.9836 -438.9836 -85.907173 -158.20845 -54.051546 -45.46152 -438.9836 0 485700 -438.98372 -438.98372 6.3158525 3.258107 9.2396154 6.4498352 -438.98372 0 485800 -438.98372 -438.98372 -0.17403674 0.022988342 -0.402015 -0.14308356 -438.98372 0 485900 -438.98372 -438.98372 -0.28673878 -0.19735377 -0.016647387 -0.64621519 -438.98372 0 486000 -438.98372 -438.98372 0.028342313 -0.042660775 0.059533505 0.06815421 -438.98372 0 486100 -438.98372 -438.98372 0.022121546 0.080117342 0.039491268 -0.053243971 -438.98372 0 486126 -438.98372 -438.98372 -0.020696775 0.016639891 -0.047799305 -0.03093091 -438.98372 0 Loop time of 0.300834 on 1 procs for 535 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 = -438.983184232 -438.983719723 -438.983719723 Force two-norm initial, final = 0.664595 7.89091e-05 Force max component initial, final = 0.533929 5.89004e-05 Final line search alpha, max atom move = 1 5.89004e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23261 | 0.23261 | 0.23261 | 0.0 | 77.32 Neigh | 0.016411 | 0.016411 | 0.016411 | 0.0 | 5.46 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 4.14 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.08 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.19 Other | | 0.03856 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 486126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486126 -438.9205 -438.9205 100.11596 -153.62448 -87.906205 541.87855 -438.9205 0 486200 -438.92232 -438.92232 22.96167 4.1925268 49.44061 15.251873 -438.92232 0 486300 -438.92237 -438.92237 0.32520619 0.55338486 0.12102181 0.30121189 -438.92237 0 486400 -438.92237 -438.92237 1.0193626 1.3723952 0.50729901 1.1783936 -438.92237 0 486500 -438.92237 -438.92237 -0.034081307 -0.01694988 -0.059233974 -0.026060066 -438.92237 0 486600 -438.92237 -438.92237 -0.067300826 -0.031485222 -0.082827895 -0.08758936 -438.92237 0 486700 -438.92237 -438.92237 -0.0026069642 0.0055652757 -0.0091877141 -0.0041984541 -438.92237 0 486800 -438.92237 -438.92237 -0.003374956 -0.0048691069 0.0078581647 -0.013113926 -438.92237 0 486900 -438.92237 -438.92237 0.00017936239 0.00017522668 0.00015587357 0.00020698693 -438.92237 0 487000 -438.92237 -438.92237 1.8127211e-06 1.5845648e-06 2.1542979e-06 1.6993007e-06 -438.92237 0 487086 -438.92237 -438.92237 6.5682102e-09 2.1421979e-08 6.8952684e-09 -8.6126169e-09 -438.92237 0 Loop time of 0.730816 on 1 procs for 960 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 = -438.9205025 -438.922367996 -438.922367996 Force two-norm initial, final = 0.720517 3.03723e-11 Force max component initial, final = 0.66737 2.63904e-11 Final line search alpha, max atom move = 1 2.63904e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58659 | 0.58659 | 0.58659 | 0.0 | 80.26 Neigh | 0.037406 | 0.037406 | 0.037406 | 0.0 | 5.12 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 3.38 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.05 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.15 Other | | 0.08058 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 487086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487086 -438.8492 -438.8492 -23.770749 -314.06452 -206.00131 448.75358 -438.8492 0 487100 -438.85018 -438.85018 -15.077063 5.8212783 4.4238738 -55.476341 -438.85018 0 487200 -438.85044 -438.85044 -0.97250449 -3.5922091 -1.6589224 2.333618 -438.85044 0 487300 -438.85046 -438.85046 -0.43733781 -1.3985934 0.93869225 -0.85211224 -438.85046 0 487400 -438.85046 -438.85046 -0.043852344 0.059723175 -0.09517972 -0.096100488 -438.85046 0 487500 -438.85046 -438.85046 -0.058416096 -0.048508932 -0.04209652 -0.084642837 -438.85046 0 487583 -438.85046 -438.85046 0.010029231 0.0011436954 0.014148997 0.014795 -438.85046 0 Loop time of 0.407208 on 1 procs for 497 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.849201474 -438.850462599 -438.850462599 Force two-norm initial, final = 0.731879 2.59248e-05 Force max component initial, final = 0.552719 1.8216e-05 Final line search alpha, max atom move = 1 1.8216e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2948 | 0.2948 | 0.2948 | 0.0 | 72.39 Neigh | 0.038434 | 0.038434 | 0.038434 | 0.0 | 9.44 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 6.40 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.07 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.14 Other | | 0.04707 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 487583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487583 -438.77919 -438.77919 -112.64624 -441.1771 -246.87483 350.1132 -438.77919 0 487600 -438.77977 -438.77977 14.271627 -10.237169 -14.457427 67.509476 -438.77977 0 487700 -438.77991 -438.77991 2.4023211 3.9082177 -0.67264381 3.9713895 -438.77991 0 487800 -438.77992 -438.77992 -0.097701896 0.042991413 -0.39435218 0.058255084 -438.77992 0 487900 -438.77992 -438.77992 -0.03491605 0.060568238 -0.042499048 -0.12281734 -438.77992 0 488000 -438.77992 -438.77992 -0.013905785 -0.014021631 -0.022169287 -0.0055264382 -438.77992 0 488100 -438.77992 -438.77992 -0.00035361406 -0.00031243849 -0.00036129743 -0.00038710624 -438.77992 0 488200 -438.77992 -438.77992 -9.7371587e-05 -0.00013355938 -6.4880214e-05 -9.3675164e-05 -438.77992 0 488300 -438.77992 -438.77992 4.5292491e-09 1.3435716e-08 1.9766335e-08 -1.9614304e-08 -438.77992 0 488400 -438.77992 -438.77992 -5.1186933e-08 -4.8544315e-08 -5.0272689e-08 -5.4743795e-08 -438.77992 0 488500 -438.77992 -438.77992 -3.6621216e-08 -3.4957085e-08 -3.2738028e-08 -4.2168535e-08 -438.77992 0 488600 -438.77992 -438.77992 -6.8386714e-09 -2.4614751e-09 -7.5540301e-09 -1.0500509e-08 -438.77992 0 488700 -438.77992 -438.77992 5.0589003e-10 6.0595052e-10 -1.0960045e-09 2.0077241e-09 -438.77992 0 488706 -438.77992 -438.77992 1.0687227e-09 1.4130491e-09 -8.1638175e-10 2.6095007e-09 -438.77992 0 Loop time of 0.967126 on 1 procs for 1123 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 = -438.779188494 -438.779917881 -438.779917881 Force two-norm initial, final = 0.762689 5.00049e-12 Force max component initial, final = 0.54339 3.21278e-12 Final line search alpha, max atom move = 1 3.21278e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76695 | 0.76695 | 0.76695 | 0.0 | 79.30 Neigh | 0.039804 | 0.039804 | 0.039804 | 0.0 | 4.12 Comm | 0.041677 | 0.041677 | 0.041677 | 0.0 | 4.31 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Modify | 0.013585 | 0.013585 | 0.013585 | 0.0 | 1.40 Other | | 0.1046 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 94 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 : 488706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488706 -438.71676 -438.71676 -103.29659 -413.38629 -212.30419 315.8007 -438.71676 0 488800 -438.71731 -438.71731 4.4444168 3.744007 6.782453 2.8067903 -438.71731 0 488900 -438.71731 -438.71731 -0.90363056 -3.1667654 -1.2754427 1.7313164 -438.71731 0 489000 -438.71732 -438.71732 0.19993945 0.21234089 0.18131101 0.20616646 -438.71732 0 489100 -438.71732 -438.71732 0.023498187 -0.0064142018 0.051411968 0.025496794 -438.71732 0 489130 -438.71732 -438.71732 -0.00017691237 -0.0009373341 3.2542406e-05 0.00037405458 -438.71732 0 Loop time of 0.434811 on 1 procs for 424 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 = -438.716761021 -438.717315218 -438.717315218 Force two-norm initial, final = 0.696419 5.68419e-06 Force max component initial, final = 0.509136 1.49183e-06 Final line search alpha, max atom move = 1 1.49183e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33514 | 0.33514 | 0.33514 | 0.0 | 77.08 Neigh | 0.052277 | 0.052277 | 0.052277 | 0.0 | 12.02 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 2.45 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.11 Other | | 0.0361 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 110 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 : 489130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489130 -438.6648 -438.6648 -56.781197 -317.60122 -148.43461 295.69223 -438.6648 0 489200 -438.66524 -438.66524 -1.3671329 -2.0878692 -1.9157091 -0.097820292 -438.66524 0 489300 -438.66526 -438.66526 -0.81369643 -0.14773415 -0.69762011 -1.595735 -438.66526 0 489400 -438.66526 -438.66526 0.025181342 0.026946019 -0.058544542 0.10714255 -438.66526 0 489500 -438.66526 -438.66526 0.0078755908 0.023986972 -0.023699056 0.023338856 -438.66526 0 489600 -438.66526 -438.66526 -0.011036773 -0.043047394 -0.01415441 0.024091485 -438.66526 0 489700 -438.66526 -438.66526 -0.00061636222 -0.00066379039 -0.0033711849 0.0021858886 -438.66526 0 489800 -438.66526 -438.66526 -1.8407195e-05 0.00025862213 -0.00026121402 -5.2629697e-05 -438.66526 0 489900 -438.66526 -438.66526 -2.3811986e-08 -8.2406119e-08 4.1166765e-08 -3.0196605e-08 -438.66526 0 490000 -438.66526 -438.66526 6.6120006e-08 3.809146e-08 5.7875071e-08 1.0239349e-07 -438.66526 0 490041 -438.66526 -438.66526 1.1147725e-08 1.1528125e-08 -1.3684954e-08 3.5600005e-08 -438.66526 0 Loop time of 0.480926 on 1 procs for 911 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 = -438.664802404 -438.665258933 -438.665258933 Force two-norm initial, final = 0.569741 5.04796e-11 Force max component initial, final = 0.391147 4.38318e-11 Final line search alpha, max atom move = 1 4.38318e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37408 | 0.37408 | 0.37408 | 0.0 | 77.78 Neigh | 0.02112 | 0.02112 | 0.02112 | 0.0 | 4.39 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 4.42 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.22 Other | | 0.06301 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 490041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490041 -438.62547 -438.62547 -19.102514 -217.73381 -90.041614 250.46788 -438.62547 0 490100 -438.62577 -438.62577 -8.2374763 -24.113557 -15.441938 14.843066 -438.62577 0 490200 -438.62579 -438.62579 -0.61754891 -2.7431833 -1.7809368 2.6714734 -438.62579 0 490300 -438.62579 -438.62579 0.24350748 -0.20377583 0.20718412 0.72711414 -438.62579 0 490400 -438.62579 -438.62579 0.011062251 0.013311776 0.023056358 -0.0031813803 -438.62579 0 490500 -438.62579 -438.62579 0.020030105 0.049228504 -0.0075027479 0.01836456 -438.62579 0 490600 -438.62579 -438.62579 0.046792852 0.044834989 0.031205315 0.064338252 -438.62579 0 490700 -438.62579 -438.62579 0.010068717 0.016530484 0.0085278444 0.0051478213 -438.62579 0 490800 -438.62579 -438.62579 8.1791048e-06 7.1324572e-06 2.1054523e-05 -3.6496661e-06 -438.62579 0 490900 -438.62579 -438.62579 -2.8210611e-06 -2.6946158e-06 -2.895316e-06 -2.8732514e-06 -438.62579 0 490913 -438.62579 -438.62579 1.3586755e-08 6.5384962e-08 -3.3736868e-08 9.1121722e-09 -438.62579 0 Loop time of 0.889385 on 1 procs for 872 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 = -438.625468624 -438.625788005 -438.625788005 Force two-norm initial, final = 0.428431 1.36409e-10 Force max component initial, final = 0.308463 8.05384e-11 Final line search alpha, max atom move = 1 8.05384e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7015 | 0.7015 | 0.7015 | 0.0 | 78.87 Neigh | 0.027507 | 0.027507 | 0.027507 | 0.0 | 3.09 Comm | 0.033034 | 0.033034 | 0.033034 | 0.0 | 3.71 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.04 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.10 Other | | 0.1261 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 490913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490913 -438.60063 -438.60063 2.2231603 -124.31408 -43.386148 174.36971 -438.60063 0 491000 -438.6008 -438.6008 -1.3767401 -0.89194169 -2.2197903 -1.0184883 -438.6008 0 491100 -438.6008 -438.6008 -1.5173359 -2.9122625 -1.1919768 -0.44776825 -438.6008 0 491200 -438.6008 -438.6008 -0.074611248 0.040833793 -0.057881242 -0.20678629 -438.6008 0 491300 -438.6008 -438.6008 -0.0054247989 0.072946069 -0.067273289 -0.021947178 -438.6008 0 491400 -438.6008 -438.6008 -1.1832845e-05 7.1683147e-05 -8.3118148e-06 -9.8869867e-05 -438.6008 0 491500 -438.6008 -438.6008 -2.2099199e-06 8.9391082e-06 6.9714367e-06 -2.2540305e-05 -438.6008 0 491600 -438.6008 -438.6008 -3.300672e-06 -5.8632307e-06 -1.5984309e-06 -2.4403544e-06 -438.6008 0 491700 -438.6008 -438.6008 5.7722361e-09 4.7888499e-09 1.0106318e-08 2.4215405e-09 -438.6008 0 491790 -438.6008 -438.6008 3.1465112e-11 5.7047196e-10 -5.1149572e-10 3.5419093e-11 -438.6008 0 Loop time of 0.874428 on 1 procs for 877 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.600634496 -438.600798481 -438.600798481 Force two-norm initial, final = 0.273287 2.28837e-12 Force max component initial, final = 0.214745 7.02644e-13 Final line search alpha, max atom move = 1 7.02644e-13 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64258 | 0.64258 | 0.64258 | 0.0 | 73.49 Neigh | 0.028537 | 0.028537 | 0.028537 | 0.0 | 3.26 Comm | 0.066803 | 0.066803 | 0.066803 | 0.0 | 7.64 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.03 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.11 Other | | 0.1353 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 491790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491790 -438.59129 -438.59129 4.7012454 -43.775818 -12.318428 70.197983 -438.59129 0 491800 -438.59133 -438.59133 -2.9596367 -4.6061199 1.352474 -5.6252644 -438.59133 0 491900 -438.59134 -438.59134 7.644196 17.421957 10.082023 -4.5713915 -438.59134 0 492000 -438.59134 -438.59134 0.22521428 0.23314989 0.21597295 0.22651999 -438.59134 0 492100 -438.59134 -438.59134 0.10764092 0.036554284 0.090604585 0.19576389 -438.59134 0 492166 -438.59134 -438.59134 -0.0012462358 0.0071294911 0.00019618645 -0.011064385 -438.59134 0 Loop time of 0.427624 on 1 procs for 376 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 = -438.591292552 -438.59133697 -438.59133697 Force two-norm initial, final = 0.10611 1.92998e-05 Force max component initial, final = 0.0864534 1.3626e-05 Final line search alpha, max atom move = 1 1.3626e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28948 | 0.28948 | 0.28948 | 0.0 | 67.70 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 2.84 Comm | 0.051643 | 0.051643 | 0.051643 | 0.0 | 12.08 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.05 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.10 Other | | 0.07373 | | | 17.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 492166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492166 -438.59756 -438.59756 -2.7184106 29.075789 8.1900926 -45.421114 -438.59756 0 492200 -438.59758 -438.59758 -2.1537741 -2.6655914 -1.6992041 -2.0965268 -438.59758 0 492300 -438.59759 -438.59759 -0.2211878 -0.41310433 -0.013706988 -0.23675208 -438.59759 0 492400 -438.59759 -438.59759 0.073963777 0.22225732 0.070415171 -0.070781165 -438.59759 0 492500 -438.59759 -438.59759 0.064631305 0.11730077 0.054171718 0.022421424 -438.59759 0 492600 -438.59759 -438.59759 -0.021163958 -0.026911876 -0.027485204 -0.0090947931 -438.59759 0 492700 -438.59759 -438.59759 0.00088504002 0.0046101966 0.0011826357 -0.0031377122 -438.59759 0 492800 -438.59759 -438.59759 0.00021758161 -0.0027911643 -0.0026320302 0.0060759393 -438.59759 0 492900 -438.59759 -438.59759 0.002576538 0.0021067792 0.0030248023 0.0025980326 -438.59759 0 493000 -438.59759 -438.59759 4.2540697e-07 5.6683468e-06 -2.9233961e-05 2.4841836e-05 -438.59759 0 493100 -438.59759 -438.59759 -1.3222611e-07 -2.2211691e-07 -4.3001411e-08 -1.3156e-07 -438.59759 0 493200 -438.59759 -438.59759 1.2663731e-08 1.1633422e-07 -1.0661843e-08 -6.768118e-08 -438.59759 0 493300 -438.59759 -438.59759 5.8727406e-09 9.4791775e-09 8.5489837e-09 -4.0993938e-10 -438.59759 0 493376 -438.59759 -438.59759 -6.44104e-09 -7.8150613e-09 -7.4176708e-09 -4.0903879e-09 -438.59759 0 Loop time of 0.68394 on 1 procs for 1210 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.597557962 -438.597588024 -438.597588024 Force two-norm initial, final = 0.0703183 1.42828e-11 Force max component initial, final = 0.0559395 9.62455e-12 Final line search alpha, max atom move = 1 9.62455e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55126 | 0.55126 | 0.55126 | 0.0 | 80.60 Neigh | 0.0051653 | 0.0051653 | 0.0051653 | 0.0 | 0.76 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 3.63 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.07 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.19 Other | | 0.1009 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 493376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493376 -438.61933 -438.61933 -3.4657434 105.92207 35.38536 -151.70466 -438.61933 0 493400 -438.61944 -438.61944 -3.9255288 -6.3651033 -0.24992947 -5.1615538 -438.61944 0 493500 -438.61946 -438.61946 -1.6971972 -2.1003049 2.007989 -4.9992758 -438.61946 0 493600 -438.61946 -438.61946 0.035791461 0.073599248 0.069686885 -0.03591175 -438.61946 0 493700 -438.61946 -438.61946 -0.13023804 -0.14996122 -0.086984337 -0.15376858 -438.61946 0 493800 -438.61946 -438.61946 -0.0019910891 0.0078609049 -0.014476158 0.00064198578 -438.61946 0 493900 -438.61946 -438.61946 5.3199115e-06 -1.2221539e-05 2.6788494e-06 2.5502424e-05 -438.61946 0 494000 -438.61946 -438.61946 -3.2620012e-07 -7.2244152e-07 -3.4979437e-07 9.3635537e-08 -438.61946 0 494100 -438.61946 -438.61946 2.1310709e-08 2.6919729e-08 2.8053292e-08 8.9591057e-09 -438.61946 0 494200 -438.61946 -438.61946 -8.2390519e-09 -4.0759225e-09 -1.2557291e-08 -8.083942e-09 -438.61946 0 494257 -438.61946 -438.61946 8.1816028e-10 5.0099069e-09 1.1335064e-09 -3.6889325e-09 -438.61946 0 Loop time of 0.498236 on 1 procs for 881 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.619328073 -438.619460645 -438.619460645 Force two-norm initial, final = 0.235813 8.27609e-12 Force max component initial, final = 0.186835 6.16943e-12 Final line search alpha, max atom move = 1 6.16943e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40203 | 0.40203 | 0.40203 | 0.0 | 80.69 Neigh | 0.0095704 | 0.0095704 | 0.0095704 | 0.0 | 1.92 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 4.07 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.07 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.19 Other | | 0.06501 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 494257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494257 -438.65583 -438.65583 15.175851 195.98308 78.930405 -229.38593 -438.65583 0 494300 -438.65608 -438.65608 -1.4190359 -0.26814739 5.748849 -9.7378093 -438.65608 0 494400 -438.65611 -438.65611 -0.24116607 1.0430646 -0.74141153 -1.0251513 -438.65611 0 494500 -438.65611 -438.65611 -0.25859224 0.11289024 -0.15289872 -0.73576825 -438.65611 0 494600 -438.65611 -438.65611 -0.012045308 -0.0097111659 -0.021317651 -0.0051071056 -438.65611 0 494700 -438.65611 -438.65611 0.0015302052 0.0013497619 0.0015962015 0.0016446522 -438.65611 0 494800 -438.65611 -438.65611 9.4110732e-05 -0.00027263563 0.00016196054 0.00039300728 -438.65611 0 494805 -438.65611 -438.65611 -2.7540823e-05 -0.00021591266 -3.3535354e-05 0.00016682554 -438.65611 0 Loop time of 0.624652 on 1 procs for 548 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 = -438.655831305 -438.65610941 -438.65610941 Force two-norm initial, final = 0.388595 3.4224e-07 Force max component initial, final = 0.282501 2.65865e-07 Final line search alpha, max atom move = 1 2.65865e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38645 | 0.38645 | 0.38645 | 0.0 | 61.87 Neigh | 0.068909 | 0.068909 | 0.068909 | 0.0 | 11.03 Comm | 0.015268 | 0.015268 | 0.015268 | 0.0 | 2.44 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.04 Modify | 0.012856 | 0.012856 | 0.012856 | 0.0 | 2.06 Other | | 0.1409 | | | 22.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 92 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 : 494805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494805 -438.70536 -438.70536 53.946096 295.40057 137.00303 -270.56531 -438.70536 0 494900 -438.70576 -438.70576 3.8962135 11.662232 -3.7138101 3.7402181 -438.70576 0 495000 -438.70576 -438.70576 0.33591378 0.53489113 0.19856676 0.27428344 -438.70576 0 495100 -438.70576 -438.70576 -0.033436124 -0.042777385 0.012252139 -0.069783124 -438.70576 0 495200 -438.70576 -438.70576 0.002603409 -0.019425186 -0.097989412 0.12522482 -438.70576 0 495300 -438.70576 -438.70576 -9.6262063e-05 0.00019212968 8.1806594e-05 -0.00056272246 -438.70576 0 495333 -438.70576 -438.70576 1.7352577e-05 -7.0623337e-05 8.1905384e-05 4.0775685e-05 -438.70576 0 Loop time of 0.569535 on 1 procs for 528 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 = -438.705362504 -438.705762151 -438.705762151 Force two-norm initial, final = 0.525794 3.44857e-07 Force max component initial, final = 0.363799 1.05045e-07 Final line search alpha, max atom move = 1 1.05045e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48848 | 0.48848 | 0.48848 | 0.0 | 85.77 Neigh | 0.016395 | 0.016395 | 0.016395 | 0.0 | 2.88 Comm | 0.013341 | 0.013341 | 0.013341 | 0.0 | 2.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.11 Other | | 0.05051 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 495333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495333 -438.76585 -438.76585 101.44139 391.70117 200.18406 -287.56106 -438.76585 0 495400 -438.76631 -438.76631 -0.14558863 8.1156043 -6.0092598 -2.5431104 -438.76631 0 495500 -438.76633 -438.76633 8.2369937 2.2492889 9.1557697 13.305922 -438.76633 0 495600 -438.76633 -438.76633 -0.072596554 -0.072030189 -0.0832301 -0.062529373 -438.76633 0 495669 -438.76633 -438.76633 0.021955585 0.060289054 0.050434496 -0.044856797 -438.76633 0 Loop time of 0.43266 on 1 procs for 336 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 = -438.765846243 -438.76633024 -438.76633024 Force two-norm initial, final = 0.651089 0.00012006 Force max component initial, final = 0.482405 7.42316e-05 Final line search alpha, max atom move = 1 7.42316e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3081 | 0.3081 | 0.3081 | 0.0 | 71.21 Neigh | 0.021046 | 0.021046 | 0.021046 | 0.0 | 4.86 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 9.37 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.09 Other | | 0.06245 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 75 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 : 495669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495669 -438.83494 -438.83494 125.89817 437.74212 243.86135 -303.90897 -438.83494 0 495700 -438.83546 -438.83546 0.55920851 5.0180497 0.46730549 -3.8077297 -438.83546 0 495800 -438.83551 -438.83551 1.0708786 -0.37583719 -0.05904685 3.6475199 -438.83551 0 495900 -438.83551 -438.83551 -1.5773253 -2.7520056 1.0649576 -3.044928 -438.83551 0 496000 -438.83551 -438.83551 -0.04054214 -0.0082614648 -0.034428949 -0.078936005 -438.83551 0 496100 -438.83551 -438.83551 0.0069192423 0.0068629606 0.0068973155 0.0069974508 -438.83551 0 496200 -438.83551 -438.83551 -4.0176128e-05 -3.5806369e-05 -0.00011042735 2.5705335e-05 -438.83551 0 496300 -438.83551 -438.83551 1.3422643e-06 1.729528e-06 8.8790091e-07 1.4093641e-06 -438.83551 0 496306 -438.83551 -438.83551 3.1370276e-07 3.6843471e-07 3.4261374e-07 2.3005984e-07 -438.83551 0 Loop time of 0.706284 on 1 procs for 637 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 = -438.834935801 -438.835514481 -438.835514481 Force two-norm initial, final = 0.725769 7.10002e-10 Force max component initial, final = 0.53913 4.53651e-10 Final line search alpha, max atom move = 1 4.53651e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53703 | 0.53703 | 0.53703 | 0.0 | 76.04 Neigh | 0.048419 | 0.048419 | 0.048419 | 0.0 | 6.86 Comm | 0.016917 | 0.016917 | 0.016917 | 0.0 | 2.40 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.05 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.1029 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 496306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496306 -438.90664 -438.90664 49.680619 323.94252 209.92033 -384.82099 -438.90664 0 496400 -438.9076 -438.9076 0.77485979 -5.0397538 2.7670324 4.5973008 -438.9076 0 496500 -438.90761 -438.90761 -0.70054135 -0.041753895 0.50954376 -2.5694139 -438.90761 0 496600 -438.90761 -438.90761 -1.137187 -1.3162179 -1.725154 -0.37018914 -438.90761 0 496700 -438.90761 -438.90761 0.089978164 0.06684765 0.065935821 0.13715102 -438.90761 0 496744 -438.90761 -438.90761 0.028025912 0.078618962 -0.0093202914 0.014779064 -438.90761 0 Loop time of 0.514684 on 1 procs for 438 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 = -438.906641084 -438.907606858 -438.907606858 Force two-norm initial, final = 0.679819 0.000123579 Force max component initial, final = 0.47398 9.68102e-05 Final line search alpha, max atom move = 1 9.68102e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38083 | 0.38083 | 0.38083 | 0.0 | 73.99 Neigh | 0.057401 | 0.057401 | 0.057401 | 0.0 | 11.15 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 2.40 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.10 Other | | 0.06339 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8490 Ave neighs/atom = 73.1897 Neighbor list builds = 88 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 : 496744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496744 -438.97012 -438.97012 -76.505029 135.99332 116.83553 -482.34395 -438.97012 0 496800 -438.97157 -438.97157 -16.799224 -17.107993 -8.9770123 -24.312665 -438.97157 0 496900 -438.97163 -438.97163 5.4689279 -4.2386694 23.733878 -3.0884248 -438.97163 0 497000 -438.97164 -438.97164 0.74916498 1.6507961 0.18435757 0.41234129 -438.97164 0 497100 -438.97164 -438.97164 -0.011959277 -0.036950226 -0.021921886 0.022994279 -438.97164 0 497200 -438.97164 -438.97164 -0.037014947 -0.044015194 -0.00064440485 -0.066385244 -438.97164 0 497300 -438.97164 -438.97164 -0.0079736762 -0.011362875 -0.0094807917 -0.0030773616 -438.97164 0 497400 -438.97164 -438.97164 -9.0731399e-07 -3.060987e-05 2.6626262e-05 1.2616658e-06 -438.97164 0 497500 -438.97164 -438.97164 -2.5977782e-08 -1.987837e-07 4.4410808e-08 7.6439547e-08 -438.97164 0 497600 -438.97164 -438.97164 9.7451548e-09 1.7757775e-08 1.0162951e-09 1.0461394e-08 -438.97164 0 497700 -438.97164 -438.97164 1.5746746e-09 1.6704977e-09 1.9331361e-09 1.1203901e-09 -438.97164 0 497800 -438.97164 -438.97164 -3.9034128e-09 -2.927443e-09 -2.1122744e-09 -6.6705212e-09 -438.97164 0 497811 -438.97164 -438.97164 -6.1421475e-09 -4.7051034e-09 -8.4298653e-09 -5.2914738e-09 -438.97164 0 Loop time of 0.907147 on 1 procs for 1067 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.970124937 -438.971640692 -438.971640692 Force two-norm initial, final = 0.648869 1.35778e-11 Force max component initial, final = 0.594109 1.03817e-11 Final line search alpha, max atom move = 1 1.03817e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69616 | 0.69616 | 0.69616 | 0.0 | 76.74 Neigh | 0.096567 | 0.096567 | 0.096567 | 0.0 | 10.65 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.86 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.13 Other | | 0.08684 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 149 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 : 497811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497811 -439.01406 -439.01406 -79.894037 175.32739 32.481592 -447.49109 -439.01406 0 497900 -439.01546 -439.01546 -2.7472804 -13.541108 -2.9291404 8.2284073 -439.01546 0 498000 -439.01548 -439.01548 0.75181482 2.108844 -1.2255637 1.3721641 -439.01548 0 498100 -439.01548 -439.01548 1.4456679 1.1446388 2.9584512 0.23391382 -439.01548 0 498200 -439.01548 -439.01548 0.15025298 0.55732106 -0.71870315 0.61214102 -439.01548 0 498300 -439.01548 -439.01548 0.19393049 0.37118873 0.35171677 -0.14111403 -439.01548 0 498321 -439.01548 -439.01548 -0.025393563 -0.045518264 -0.010729334 -0.01993309 -439.01548 0 Loop time of 0.505903 on 1 procs for 510 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 = -439.014059004 -439.015484197 -439.015484197 Force two-norm initial, final = 0.607549 8.43967e-05 Force max component initial, final = 0.55115 5.60433e-05 Final line search alpha, max atom move = 1 5.60433e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37893 | 0.37893 | 0.37893 | 0.0 | 74.90 Neigh | 0.060418 | 0.060418 | 0.060418 | 0.0 | 11.94 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 2.93 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.04 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.12 Other | | 0.05087 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 108 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 : 498321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498321 -439.03184 -439.03184 64.171956 471.86063 -21.41145 -257.93331 -439.03184 0 498400 -439.03258 -439.03258 -5.5534413 -4.8976703 -1.260078 -10.502576 -439.03258 0 498500 -439.0326 -439.0326 -2.9230271 -3.8887901 -0.53623442 -4.3440567 -439.0326 0 498600 -439.0326 -439.0326 -0.45895291 -1.5320036 0.17655945 -0.021414528 -439.0326 0 498700 -439.0326 -439.0326 -0.01259622 0.19956971 -0.068276598 -0.16908177 -439.0326 0 498800 -439.0326 -439.0326 -0.0059622896 -0.0091263452 -0.00507 -0.0036905235 -439.0326 0 498900 -439.0326 -439.0326 -0.00015889834 -0.0012064155 4.7837813e-05 0.00068188268 -439.0326 0 498930 -439.0326 -439.0326 0.00040302898 -0.00010030881 0.00045866943 0.00085072632 -439.0326 0 Loop time of 0.502095 on 1 procs for 609 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.031842743 -439.032604292 -439.032604292 Force two-norm initial, final = 0.66764 1.22932e-06 Force max component initial, final = 0.581128 1.04804e-06 Final line search alpha, max atom move = 1 1.04804e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38072 | 0.38072 | 0.38072 | 0.0 | 75.83 Neigh | 0.021599 | 0.021599 | 0.021599 | 0.0 | 4.30 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.07 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.05 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.13 Other | | 0.08343 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 88 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 : 498930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498930 -439.02536 -439.02536 201.95167 675.2054 -32.653573 -36.696824 -439.02536 0 499000 -439.02583 -439.02583 4.0979697 -4.9276061 14.579124 2.6423913 -439.02583 0 499100 -439.02584 -439.02584 -0.73493075 -0.45306867 -0.25199246 -1.4997311 -439.02584 0 499200 -439.02585 -439.02585 0.0086735592 0.060774133 0.01465267 -0.049406126 -439.02585 0 499300 -439.02585 -439.02585 -0.0077725529 0.0063960172 0.027440838 -0.057154514 -439.02585 0 499400 -439.02585 -439.02585 3.0432826e-05 2.6426043e-05 3.1191135e-05 3.3681301e-05 -439.02585 0 499500 -439.02585 -439.02585 -6.4898489e-06 -2.5511601e-06 -7.7215442e-06 -9.1968424e-06 -439.02585 0 499600 -439.02585 -439.02585 -4.7744815e-09 -1.4588511e-09 -1.6560969e-10 -1.2698984e-08 -439.02585 0 499634 -439.02585 -439.02585 6.1650791e-09 8.1951619e-09 4.867483e-09 5.4325926e-09 -439.02585 0 Loop time of 0.491627 on 1 procs for 704 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 = -439.025357864 -439.025847126 -439.025847126 Force two-norm initial, final = 0.834718 1.40164e-11 Force max component initial, final = 0.831575 1.00879e-11 Final line search alpha, max atom move = 1 1.00879e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34855 | 0.34855 | 0.34855 | 0.0 | 70.90 Neigh | 0.053913 | 0.053913 | 0.053913 | 0.0 | 10.97 Comm | 0.034668 | 0.034668 | 0.034668 | 0.0 | 7.05 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.07 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.15 Other | | 0.05341 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 499634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499634 -439.0129 -439.0129 189.87851 524.2038 -28.371125 73.802865 -439.0129 0 499700 -439.01331 -439.01331 -5.1086367 -7.5588128 -6.090548 -1.6765493 -439.01331 0 499800 -439.01332 -439.01332 -5.5598349 -4.8078887 -7.1925076 -4.6791084 -439.01332 0 499900 -439.01332 -439.01332 -0.019718665 -0.050629469 -0.21521395 0.20668742 -439.01332 0 500000 -439.01332 -439.01332 -0.65956821 -0.60942332 -0.75804604 -0.61123526 -439.01332 0 500100 -439.01332 -439.01332 0.0084795503 -0.019653877 0.025638743 0.019453785 -439.01332 0 500200 -439.01332 -439.01332 0.006775593 0.010154378 -0.0012935824 0.011465983 -439.01332 0 500300 -439.01332 -439.01332 0.00042213495 0.00020228189 0.00052940936 0.00053471361 -439.01332 0 500400 -439.01332 -439.01332 -1.1182167e-06 -1.2849655e-06 -1.553986e-06 -5.1569867e-07 -439.01332 0 500482 -439.01332 -439.01332 -1.5786199e-08 -6.7390488e-09 -1.9989739e-08 -2.0629809e-08 -439.01332 0 Loop time of 0.427339 on 1 procs for 848 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 = -439.012902451 -439.013319217 -439.013319217 Force two-norm initial, final = 0.654316 3.80839e-11 Force max component initial, final = 0.645697 2.54174e-11 Final line search alpha, max atom move = 1 2.54174e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33393 | 0.33393 | 0.33393 | 0.0 | 78.14 Neigh | 0.022415 | 0.022415 | 0.022415 | 0.0 | 5.25 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 4.14 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.08 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.18 Other | | 0.05218 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 500482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500482 -439.01501 -439.01501 -81.453361 -100.93482 -51.783981 -91.641279 -439.01501 0 500500 -439.01567 -439.01567 -8.2839413 -4.986715 -2.4259114 -17.439198 -439.01567 0 500600 -439.01586 -439.01586 -7.2614967 -9.5289974 -9.5250895 -2.730403 -439.01586 0 500700 -439.0159 -439.0159 4.0919949 0.47621947 7.6210815 4.1786838 -439.0159 0 500800 -439.01591 -439.01591 1.2047496 1.3704437 0.83298269 1.4108225 -439.01591 0 500900 -439.01591 -439.01591 -0.27404777 0.023101139 -0.56777601 -0.27746843 -439.01591 0 501000 -439.01591 -439.01591 -0.51527908 -0.67270985 -0.5753917 -0.29773568 -439.01591 0 501100 -439.01591 -439.01591 0.013439502 -0.0040242664 0.014583247 0.029759526 -439.01591 0 501200 -439.01591 -439.01591 -6.1978921e-05 -0.0010846467 -0.001340246 0.0022389559 -439.01591 0 501300 -439.01591 -439.01591 -1.7250611e-08 -7.434414e-09 -2.3346915e-08 -2.0970505e-08 -439.01591 0 501400 -439.01591 -439.01591 1.9190173e-08 -4.4050815e-09 8.7336103e-08 -2.5360503e-08 -439.01591 0 501477 -439.01591 -439.01591 2.4833242e-09 3.454155e-10 6.353472e-09 7.5108521e-10 -439.01591 0 Loop time of 1.20479 on 1 procs for 995 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 = -439.015005724 -439.01591095 -439.01591095 Force two-norm initial, final = 0.195553 8.63749e-12 Force max component initial, final = 0.124353 7.82745e-12 Final line search alpha, max atom move = 1 7.82745e-12 Iterations, force evaluations = 995 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87888 | 0.87888 | 0.87888 | 0.0 | 72.95 Neigh | 0.10688 | 0.10688 | 0.10688 | 0.0 | 8.87 Comm | 0.070734 | 0.070734 | 0.070734 | 0.0 | 5.87 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.04 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.11 Other | | 0.1465 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 501477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501477 -439.02666 -439.02666 -307.95562 -666.94449 -58.999202 -197.92316 -439.02666 0 501500 -439.02746 -439.02746 33.88065 23.8707 18.534049 59.237201 -439.02746 0 501600 -439.02757 -439.02757 -25.171733 -36.1262 -20.405898 -18.983099 -439.02757 0 501700 -439.02759 -439.02759 -0.99767929 0.6310023 -2.0034858 -1.6205544 -439.02759 0 501800 -439.02759 -439.02759 -0.12295539 -0.12727546 0.012674852 -0.25426556 -439.02759 0 501900 -439.02759 -439.02759 -0.13997678 -0.47325379 0.21320281 -0.15987935 -439.02759 0 502000 -439.02759 -439.02759 -0.00070072071 -0.00033563002 -0.00081245525 -0.00095407685 -439.02759 0 502100 -439.02759 -439.02759 -5.3914853e-05 -0.00013987138 -0.00030307865 0.00028120547 -439.02759 0 502200 -439.02759 -439.02759 -1.0359202e-06 -1.3264397e-06 -4.8262109e-07 -1.2986998e-06 -439.02759 0 502300 -439.02759 -439.02759 1.6501202e-08 1.2207244e-08 2.9571e-08 7.7253613e-09 -439.02759 0 502346 -439.02759 -439.02759 -9.0543894e-09 -7.6138758e-09 -1.1532959e-08 -8.0163328e-09 -439.02759 0 Loop time of 1.08782 on 1 procs for 869 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 = -439.026655341 -439.027592549 -439.027592549 Force two-norm initial, final = 0.863312 2.0978e-11 Force max component initial, final = 0.821663 1.42016e-11 Final line search alpha, max atom move = 1 1.42016e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80415 | 0.80415 | 0.80415 | 0.0 | 73.92 Neigh | 0.081138 | 0.081138 | 0.081138 | 0.0 | 7.46 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 4.04 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.04 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.10 Other | | 0.1571 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 150 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 : 502346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502346 -439.0238 -439.0238 -202.5437 -653.13248 -14.455054 59.956424 -439.0238 0 502400 -439.02438 -439.02438 5.3970757 0.34271721 1.5955891 14.252921 -439.02438 0 502500 -439.0244 -439.0244 -3.9571697 -10.35586 3.9567702 -5.4724194 -439.0244 0 502600 -439.0244 -439.0244 -0.88875594 -0.73970396 -0.41788799 -1.5086759 -439.0244 0 502700 -439.0244 -439.0244 -0.31438927 -0.3695067 -0.29093649 -0.28272461 -439.0244 0 502800 -439.0244 -439.0244 -0.032075121 -0.055638745 -0.026646347 -0.013940271 -439.0244 0 502900 -439.0244 -439.0244 -0.0079063401 -0.011590249 -0.017503163 0.0053743913 -439.0244 0 503000 -439.0244 -439.0244 -0.014607933 -0.016068843 -0.013512294 -0.014242662 -439.0244 0 503100 -439.0244 -439.0244 -3.305282e-05 0.00011256506 0.00019306969 -0.00040479321 -439.0244 0 503200 -439.0244 -439.0244 -1.1083069e-06 -1.1305528e-06 -1.2990057e-06 -8.9536222e-07 -439.0244 0 503272 -439.0244 -439.0244 8.9809439e-08 -9.9770082e-08 1.7643429e-07 1.927641e-07 -439.0244 0 Loop time of 0.893685 on 1 procs for 926 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.023803864 -439.02440022 -439.02440022 Force two-norm initial, final = 0.81082 3.79606e-10 Force max component initial, final = 0.804448 2.37342e-10 Final line search alpha, max atom move = 1 2.37342e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67868 | 0.67868 | 0.67868 | 0.0 | 75.94 Neigh | 0.04128 | 0.04128 | 0.04128 | 0.0 | 4.62 Comm | 0.048315 | 0.048315 | 0.048315 | 0.0 | 5.41 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.03 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.11 Other | | 0.1241 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 503272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503272 -438.99137 -438.99137 -6.9279668 -369.31781 -20.303747 368.83766 -438.99137 0 503300 -438.99245 -438.99245 -17.195001 -6.9983177 -27.654534 -16.932152 -438.99245 0 503400 -438.99254 -438.99254 -13.265313 -24.806776 -1.5195985 -13.469565 -438.99254 0 503500 -438.99255 -438.99255 -0.19443946 1.3863389 -1.0276192 -0.94203808 -438.99255 0 503600 -438.99255 -438.99255 5.7831331 9.4977586 4.4852617 3.3663791 -438.99255 0 503700 -438.99255 -438.99255 0.014050682 -0.041940448 0.082641021 0.0014514729 -438.99255 0 503800 -438.99255 -438.99255 0.0053863726 0.0037967026 0.0066290257 0.0057333895 -438.99255 0 503900 -438.99255 -438.99255 0.0015329212 -0.0024963165 -0.0039556299 0.01105071 -438.99255 0 504000 -438.99255 -438.99255 6.3872433e-06 1.623893e-05 2.5171801e-05 -2.2249002e-05 -438.99255 0 504100 -438.99255 -438.99255 -1.6364564e-09 -1.7396321e-09 -3.2625951e-10 -2.8434775e-09 -438.99255 0 504115 -438.99255 -438.99255 1.7503638e-09 -1.5607971e-09 2.7560978e-09 4.0557908e-09 -438.99255 0 Loop time of 0.810299 on 1 procs for 843 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.991370761 -438.992547589 -438.992547589 Force two-norm initial, final = 0.655074 8.80757e-12 Force max component initial, final = 0.454825 4.99323e-12 Final line search alpha, max atom move = 1 4.99323e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58701 | 0.58701 | 0.58701 | 0.0 | 72.44 Neigh | 0.059363 | 0.059363 | 0.059363 | 0.0 | 7.33 Comm | 0.031692 | 0.031692 | 0.031692 | 0.0 | 3.91 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.03 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.11 Other | | 0.131 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 504115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504115 -438.93243 -438.93243 83.916624 -200.43741 -78.607404 530.79469 -438.93243 0 504200 -438.9342 -438.9342 3.4519717 6.0285677 5.3955118 -1.0681644 -438.9342 0 504300 -438.93424 -438.93424 -3.0872113 -4.6262951 -1.7116007 -2.9237381 -438.93424 0 504400 -438.93424 -438.93424 -0.070062639 -0.44966323 0.062010769 0.17746455 -438.93424 0 504500 -438.93424 -438.93424 -0.0056478261 0.00022714676 -0.010979534 -0.0061910907 -438.93424 0 504600 -438.93424 -438.93424 -3.8320287e-05 -0.00010908532 2.2818636e-05 -2.8694177e-05 -438.93424 0 504700 -438.93424 -438.93424 -1.0683731e-07 6.2846355e-07 4.6194549e-07 -1.410921e-06 -438.93424 0 504800 -438.93424 -438.93424 -5.5278694e-08 -3.7631401e-08 -7.4826086e-08 -5.3378595e-08 -438.93424 0 504900 -438.93424 -438.93424 -6.7984925e-09 -1.6267242e-08 2.4081816e-09 -6.5364171e-09 -438.93424 0 504921 -438.93424 -438.93424 4.6768026e-09 1.209465e-08 5.6973256e-09 -3.7615673e-09 -438.93424 0 Loop time of 0.516959 on 1 procs for 806 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 = -438.932433229 -438.934240508 -438.934240508 Force two-norm initial, final = 0.723374 2.59812e-11 Force max component initial, final = 0.65369 1.48997e-11 Final line search alpha, max atom move = 1 1.48997e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40251 | 0.40251 | 0.40251 | 0.0 | 77.86 Neigh | 0.031688 | 0.031688 | 0.031688 | 0.0 | 6.13 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 3.97 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.04 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.17 Other | | 0.06117 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 504921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504921 -438.85925 -438.85925 16.399582 -288.71277 -168.44865 506.36017 -438.85925 0 505000 -438.86079 -438.86079 -2.5859784 -7.9328847 -2.8897314 3.0646809 -438.86079 0 505100 -438.86084 -438.86084 -6.941625 -7.7182112 -9.110881 -3.9957828 -438.86084 0 505200 -438.86084 -438.86084 -1.3311706 -2.1742398 -0.35936367 -1.4599085 -438.86084 0 505300 -438.86084 -438.86084 0.10276523 0.10411718 0.084085616 0.1200929 -438.86084 0 505400 -438.86084 -438.86084 0.0056515554 0.014404087 3.1368668e-05 0.0025192111 -438.86084 0 505500 -438.86084 -438.86084 0.0022804941 0.002970665 0.0071677002 -0.0032968828 -438.86084 0 505600 -438.86084 -438.86084 0.0026565163 0.0035702859 0.0023589777 0.0020402852 -438.86084 0 505700 -438.86084 -438.86084 -1.6815549e-06 -1.6882425e-06 -1.5620636e-06 -1.7943585e-06 -438.86084 0 505800 -438.86084 -438.86084 7.4316347e-08 9.6245389e-08 1.1034095e-08 1.1566956e-07 -438.86084 0 505855 -438.86084 -438.86084 1.16975e-09 2.5135817e-10 6.29276e-11 3.1949643e-09 -438.86084 0 Loop time of 0.898825 on 1 procs for 934 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 = -438.859252103 -438.860842064 -438.860842064 Force two-norm initial, final = 0.761334 4.59192e-12 Force max component initial, final = 0.623635 3.93353e-12 Final line search alpha, max atom move = 1 3.93353e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68266 | 0.68266 | 0.68266 | 0.0 | 75.95 Neigh | 0.054728 | 0.054728 | 0.054728 | 0.0 | 6.09 Comm | 0.05299 | 0.05299 | 0.05299 | 0.0 | 5.90 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.03 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.13 Other | | 0.107 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 505855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505855 -438.78534 -438.78534 -82.282449 -428.74366 -227.33688 409.23319 -438.78534 0 505900 -438.78629 -438.78629 -3.9248538 -1.4226586 -7.1810173 -3.1708855 -438.78629 0 506000 -438.78634 -438.78634 0.45534509 0.091621627 1.4950833 -0.22066963 -438.78634 0 506100 -438.78634 -438.78634 0.1785891 0.22060459 0.33862462 -0.023461894 -438.78634 0 506200 -438.78634 -438.78634 -0.063717948 0.083659872 -0.11647529 -0.15833842 -438.78634 0 506300 -438.78634 -438.78634 -0.017189775 -0.01415833 -0.019720615 -0.01769038 -438.78634 0 506400 -438.78634 -438.78634 0.00036951656 0.00038048308 0.00031243897 0.00041562762 -438.78634 0 506500 -438.78634 -438.78634 -4.9430691e-07 -1.1075285e-06 3.2972524e-07 -7.0511746e-07 -438.78634 0 506565 -438.78634 -438.78634 1.4228797e-08 1.9782345e-08 1.5984605e-09 2.1305584e-08 -438.78634 0 Loop time of 0.580573 on 1 procs for 710 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.785337458 -438.786337084 -438.786337084 Force two-norm initial, final = 0.78945 3.67639e-11 Force max component initial, final = 0.528058 2.62302e-11 Final line search alpha, max atom move = 1 2.62302e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40577 | 0.40577 | 0.40577 | 0.0 | 69.89 Neigh | 0.04533 | 0.04533 | 0.04533 | 0.0 | 7.81 Comm | 0.035874 | 0.035874 | 0.035874 | 0.0 | 6.18 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.14 Other | | 0.09228 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 88 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 : 506565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506565 -438.71798 -438.71798 -95.776933 -436.68221 -212.86148 362.2129 -438.71798 0 506600 -438.71864 -438.71864 6.6922146 4.4620642 5.4715871 10.142993 -438.71864 0 506700 -438.71871 -438.71871 0.57174283 3.800211 -4.1235028 2.0385203 -438.71871 0 506800 -438.71871 -438.71871 0.27801501 0.59476026 -0.29664792 0.53593271 -438.71871 0 506900 -438.71871 -438.71871 0.10233643 -0.033439625 0.061902394 0.27854653 -438.71871 0 507000 -438.71871 -438.71871 -0.0030593076 -0.0056063502 0.003939646 -0.0075112186 -438.71871 0 507100 -438.71871 -438.71871 -2.3530726e-06 -1.0893707e-05 3.8553135e-06 -2.0824382e-08 -438.71871 0 507200 -438.71871 -438.71871 1.286831e-07 1.1591666e-07 2.3442217e-07 3.5710465e-08 -438.71871 0 507300 -438.71871 -438.71871 -2.2356376e-09 4.9326217e-08 -4.1764303e-08 -1.4268827e-08 -438.71871 0 507400 -438.71871 -438.71871 -5.656275e-09 -4.7102161e-09 -1.1041127e-08 -1.2174819e-09 -438.71871 0 507447 -438.71871 -438.71871 8.2437687e-10 1.8827332e-10 4.6149448e-10 1.8233628e-09 -438.71871 0 Loop time of 0.750645 on 1 procs for 882 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 = -438.717981973 -438.718711155 -438.718711155 Force two-norm initial, final = 0.751997 3.46592e-12 Force max component initial, final = 0.53782 2.24481e-12 Final line search alpha, max atom move = 1 2.24481e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56093 | 0.56093 | 0.56093 | 0.0 | 74.73 Neigh | 0.033359 | 0.033359 | 0.033359 | 0.0 | 4.44 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.69 Output | 0.01523 | 0.01523 | 0.01523 | 0.0 | 2.03 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.13 Other | | 0.1199 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 105 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 : 507447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507447 -438.66058 -438.66058 -47.338027 -343.20934 -148.18524 349.38049 -438.66058 0 507500 -438.66118 -438.66118 5.4202423 7.4616886 3.286987 5.5120512 -438.66118 0 507600 -438.66121 -438.66121 0.31601354 -1.6762838 4.0876865 -1.463362 -438.66121 0 507700 -438.66121 -438.66121 0.29300614 0.12140377 0.19064562 0.56696904 -438.66121 0 507800 -438.66121 -438.66121 0.64966337 0.18695007 1.5168715 0.24516856 -438.66121 0 507900 -438.66121 -438.66121 -0.042798318 -0.10286276 -0.021932853 -0.0035993454 -438.66121 0 508000 -438.66121 -438.66121 -0.032542567 -0.050912324 -0.029630503 -0.017084875 -438.66121 0 508091 -438.66121 -438.66121 0.0067149997 0.0061208698 0.0043348076 0.0096893217 -438.66121 0 Loop time of 0.70362 on 1 procs for 644 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 = -438.660577261 -438.661213461 -438.661213461 Force two-norm initial, final = 0.636593 2.41939e-05 Force max component initial, final = 0.430283 1.19294e-05 Final line search alpha, max atom move = 1 1.19294e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52277 | 0.52277 | 0.52277 | 0.0 | 74.30 Neigh | 0.064083 | 0.064083 | 0.064083 | 0.0 | 9.11 Comm | 0.039494 | 0.039494 | 0.039494 | 0.0 | 5.61 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.07643 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 508091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508091 -438.61538 -438.61538 -7.9539158 -244.97213 -88.433527 309.54391 -438.61538 0 508100 -438.61569 -438.61569 99.719048 134.49514 231.92328 -67.261279 -438.61569 0 508200 -438.61585 -438.61585 2.1450093 8.0065895 -2.1412188 0.5696572 -438.61585 0 508300 -438.61586 -438.61586 -0.033118031 -0.57289919 -1.4364035 1.9099486 -438.61586 0 508400 -438.61586 -438.61586 0.42134739 -0.57721544 1.3750458 0.46621185 -438.61586 0 508500 -438.61586 -438.61586 0.057929503 0.06727947 0.069553774 0.036955265 -438.61586 0 508600 -438.61586 -438.61586 -0.0037129553 -0.0039397392 -0.0026341778 -0.004564949 -438.61586 0 508700 -438.61586 -438.61586 0.0061921829 0.0061118293 0.0041547476 0.0083099718 -438.61586 0 508800 -438.61586 -438.61586 7.6512772e-05 0.00071540422 -0.00066663411 0.0001807682 -438.61586 0 508823 -438.61586 -438.61586 -6.0163103e-06 2.2215346e-05 1.359344e-05 -5.3857717e-05 -438.61586 0 Loop time of 0.528573 on 1 procs for 732 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 = -438.61537977 -438.615863786 -438.615863786 Force two-norm initial, final = 0.504806 1.4017e-07 Force max component initial, final = 0.381218 6.63145e-08 Final line search alpha, max atom move = 1 6.63145e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36035 | 0.36035 | 0.36035 | 0.0 | 68.17 Neigh | 0.08891 | 0.08891 | 0.08891 | 0.0 | 16.82 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 3.83 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.04 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.17 Other | | 0.05798 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 128 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 : 508823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508823 -438.5842 -438.5842 10.844751 -154.97764 -46.709865 234.22176 -438.5842 0 508900 -438.58448 -438.58448 -6.6159855 -10.540631 -3.0023934 -6.3049318 -438.58448 0 509000 -438.58449 -438.58449 1.1567926 1.305354 2.2168745 -0.051850735 -438.58449 0 509100 -438.58449 -438.58449 -0.42963729 -0.33098802 -0.75074165 -0.2071822 -438.58449 0 509200 -438.58449 -438.58449 -0.27126283 -0.45494196 -0.18071636 -0.17813016 -438.58449 0 509300 -438.58449 -438.58449 -0.46364309 -0.53925815 -0.40312474 -0.4485464 -438.58449 0 509400 -438.58449 -438.58449 0.031706293 0.028367366 0.030549775 0.03620174 -438.58449 0 509500 -438.58449 -438.58449 1.1832012e-05 0.00010347515 -2.6067276e-05 -4.1911835e-05 -438.58449 0 509600 -438.58449 -438.58449 -1.413915e-08 -1.431157e-07 4.5027011e-09 9.6195552e-08 -438.58449 0 509700 -438.58449 -438.58449 3.4496337e-08 3.8553123e-08 4.0201035e-08 2.4734854e-08 -438.58449 0 509760 -438.58449 -438.58449 2.2316619e-09 1.9522459e-09 3.3224773e-09 1.4202625e-09 -438.58449 0 Loop time of 0.532563 on 1 procs for 937 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 = -438.584202654 -438.584486696 -438.584486696 Force two-norm initial, final = 0.35637 8.13146e-12 Force max component initial, final = 0.288459 4.09193e-12 Final line search alpha, max atom move = 1 4.09193e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41305 | 0.41305 | 0.41305 | 0.0 | 77.56 Neigh | 0.022824 | 0.022824 | 0.022824 | 0.0 | 4.29 Comm | 0.0229 | 0.0229 | 0.0229 | 0.0 | 4.30 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.06 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.21 Other | | 0.07237 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 73 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 : 509760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509760 -438.56792 -438.56792 9.9828069 -77.50516 -21.471817 128.9254 -438.56792 0 509800 -438.56802 -438.56802 17.864923 26.467143 3.5281248 23.599501 -438.56802 0 509900 -438.56802 -438.56802 -1.8233695 -1.9338636 -1.712896 -1.8233489 -438.56802 0 510000 -438.56802 -438.56802 -0.49944343 -0.96425782 -0.24426503 -0.28980742 -438.56802 0 510100 -438.56802 -438.56802 -0.24416509 -0.19352863 -0.45822743 -0.080739204 -438.56802 0 510200 -438.56802 -438.56802 0.0034510629 0.0040347783 0.0032600706 0.0030583399 -438.56802 0 510300 -438.56802 -438.56802 0.0050637351 0.0080320624 0.00055055258 0.0066085903 -438.56802 0 510400 -438.56802 -438.56802 7.7271409e-07 4.3273739e-06 -4.676244e-06 2.6670124e-06 -438.56802 0 510500 -438.56802 -438.56802 1.4125282e-08 -2.4035153e-09 3.409112e-07 -2.9613184e-07 -438.56802 0 510600 -438.56802 -438.56802 3.7984582e-09 5.734069e-09 -5.7007046e-09 1.136201e-08 -438.56802 0 510633 -438.56802 -438.56802 -1.9185654e-10 6.3601474e-10 -6.1652479e-10 -5.9505957e-10 -438.56802 0 Loop time of 0.608208 on 1 procs for 873 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 = -438.567919766 -438.568021543 -438.568021543 Force two-norm initial, final = 0.1911 1.99001e-12 Force max component initial, final = 0.158783 7.8337e-13 Final line search alpha, max atom move = 1 7.8337e-13 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48217 | 0.48217 | 0.48217 | 0.0 | 79.28 Neigh | 0.011198 | 0.011198 | 0.011198 | 0.0 | 1.84 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 3.42 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.04 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.16 Other | | 0.0928 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 42 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 : 510633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510633 -438.56659 -438.56659 0.91641649 -6.6109962 -1.9047941 11.26504 -438.56659 0 510700 -438.56661 -438.56661 -0.18644328 -0.33821176 -0.088414358 -0.13270373 -438.56661 0 510800 -438.56661 -438.56661 -0.10157571 -0.085330039 -0.018358983 -0.2010381 -438.56661 0 510900 -438.56661 -438.56661 -0.50806666 -1.0874259 -0.49424097 0.057466927 -438.56661 0 511000 -438.56661 -438.56661 -0.57330309 -0.6584201 -0.44520552 -0.61628366 -438.56661 0 511100 -438.56661 -438.56661 0.14856861 0.14667524 0.18421082 0.11481977 -438.56661 0 511200 -438.56661 -438.56661 -8.0513715e-05 0.00041606817 -0.0011264399 0.00046883063 -438.56661 0 511300 -438.56661 -438.56661 -3.1051541e-07 -1.1731221e-06 2.4403113e-06 -2.1987355e-06 -438.56661 0 511308 -438.56661 -438.56661 -2.5885732e-07 -9.0196857e-07 5.015321e-07 -3.761355e-07 -438.56661 0 Loop time of 0.415277 on 1 procs for 675 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 = -438.566590628 -438.566610985 -438.566610985 Force two-norm initial, final = 0.0239395 1.58119e-09 Force max component initial, final = 0.0138741 1.11088e-09 Final line search alpha, max atom move = 1 1.11088e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33358 | 0.33358 | 0.33358 | 0.0 | 80.33 Neigh | 0.0079224 | 0.0079224 | 0.0079224 | 0.0 | 1.91 Comm | 0.016813 | 0.016813 | 0.016813 | 0.0 | 4.05 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.07 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.21 Other | | 0.05579 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 511308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511308 -438.58019 -438.58019 -6.8812213 64.810428 18.491221 -103.94531 -438.58019 0 511400 -438.58026 -438.58026 0.30215045 0.20462444 -0.39972489 1.1015518 -438.58026 0 511500 -438.58026 -438.58026 -0.55392151 -0.38210015 0.84110599 -2.1207704 -438.58026 0 511600 -438.58026 -438.58026 -0.022898102 0.25004375 0.060265281 -0.37900334 -438.58026 0 511700 -438.58026 -438.58026 0.00027881653 -8.1649489e-07 0.00012705735 0.00071020874 -438.58026 0 511800 -438.58026 -438.58026 -3.6222938e-05 -4.4986276e-05 -2.3226427e-05 -4.0456112e-05 -438.58026 0 511900 -438.58026 -438.58026 -3.9651574e-10 2.8915317e-09 -8.2783266e-09 4.1972477e-09 -438.58026 0 512000 -438.58026 -438.58026 -5.7318221e-09 -7.3415681e-09 -4.6511261e-09 -5.202772e-09 -438.58026 0 512010 -438.58026 -438.58026 -5.0596719e-10 2.2555981e-09 -3.4123408e-09 -3.6115892e-10 -438.58026 0 Loop time of 0.390026 on 1 procs for 702 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 = -438.580185971 -438.580259591 -438.580259591 Force two-norm initial, final = 0.155944 5.61233e-12 Force max component initial, final = 0.12802 4.20261e-12 Final line search alpha, max atom move = 1 4.20261e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31077 | 0.31077 | 0.31077 | 0.0 | 79.68 Neigh | 0.0061879 | 0.0061879 | 0.0061879 | 0.0 | 1.59 Comm | 0.016413 | 0.016413 | 0.016413 | 0.0 | 4.21 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.06 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.20 Other | | 0.05565 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 512010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512010 -438.60865 -438.60865 -10.236783 138.34901 40.915071 -209.97443 -438.60865 0 512100 -438.60889 -438.60889 1.0959569 -2.4803428 -0.2289317 5.9971451 -438.60889 0 512200 -438.60889 -438.60889 -1.0714209 0.51331674 -3.0586753 -0.66890409 -438.60889 0 512300 -438.60889 -438.60889 -0.54191617 -0.56570562 -0.49396188 -0.56608101 -438.60889 0 512400 -438.60889 -438.60889 0.0051260665 0.0052648739 0.0042283974 0.0058849281 -438.60889 0 512500 -438.60889 -438.60889 -0.00049120235 -0.0015191101 -0.0010814201 0.0011269231 -438.60889 0 512600 -438.60889 -438.60889 3.5550675e-06 3.9982454e-06 9.1356289e-06 -2.468672e-06 -438.60889 0 512613 -438.60889 -438.60889 -9.5844467e-07 1.7764887e-05 -9.6266314e-06 -1.101359e-05 -438.60889 0 Loop time of 0.345487 on 1 procs for 603 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 = -438.608653554 -438.608894502 -438.608894502 Force two-norm initial, final = 0.318942 2.92937e-08 Force max component initial, final = 0.258603 2.18761e-08 Final line search alpha, max atom move = 1 2.18761e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26238 | 0.26238 | 0.26238 | 0.0 | 75.94 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 5.09 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 4.73 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.08 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.19 Other | | 0.04824 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 512613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512613 -438.65132 -438.65132 6.3569854 224.91716 79.667051 -285.51326 -438.65132 0 512700 -438.65174 -438.65174 -3.078562 3.6568827 -14.184479 1.2919106 -438.65174 0 512800 -438.65175 -438.65175 -0.54985042 -0.92462387 -0.065988183 -0.6589392 -438.65175 0 512900 -438.65175 -438.65175 -0.033394236 0.086128313 -0.074210632 -0.11210039 -438.65175 0 513000 -438.65175 -438.65175 0.054947878 0.058177517 0.045818737 0.06084738 -438.65175 0 513100 -438.65175 -438.65175 -0.00073905158 -0.0061460068 -0.0078873282 0.01181618 -438.65175 0 513200 -438.65175 -438.65175 -7.0055358e-06 3.6959181e-05 -9.0908144e-05 3.2932355e-05 -438.65175 0 513239 -438.65175 -438.65175 3.0001529e-05 8.8829999e-05 7.1275991e-05 -7.0101402e-05 -438.65175 0 Loop time of 0.375485 on 1 procs for 626 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 = -438.651320992 -438.651752225 -438.651752225 Force two-norm initial, final = 0.464254 1.79123e-07 Force max component initial, final = 0.351629 1.09378e-07 Final line search alpha, max atom move = 1 1.09378e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29354 | 0.29354 | 0.29354 | 0.0 | 78.18 Neigh | 0.020132 | 0.020132 | 0.020132 | 0.0 | 5.36 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 4.13 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.19 Other | | 0.04543 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 513239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513239 -438.70657 -438.70657 46.277066 322.52335 137.616 -321.30814 -438.70657 0 513300 -438.70712 -438.70712 -9.6255996 -7.2152611 -13.343803 -8.3177345 -438.70712 0 513400 -438.70714 -438.70714 -4.2560091 -4.3840329 -5.8151002 -2.5688942 -438.70714 0 513500 -438.70714 -438.70714 -0.30016152 0.1025189 -0.52675172 -0.47625175 -438.70714 0 513600 -438.70714 -438.70714 0.11608312 0.060063752 0.13563903 0.15254656 -438.70714 0 513700 -438.70714 -438.70714 0.0098293019 0.012369074 0.011155622 0.0059632097 -438.70714 0 513800 -438.70714 -438.70714 2.1833123e-06 0.00020341573 5.8751389e-05 -0.00025561718 -438.70714 0 513900 -438.70714 -438.70714 -2.7439816e-07 1.9642857e-06 -2.3894521e-06 -3.9802809e-07 -438.70714 0 514000 -438.70714 -438.70714 -1.6132667e-08 -1.135185e-07 -8.2798632e-09 7.3400365e-08 -438.70714 0 514032 -438.70714 -438.70714 -3.1298421e-08 -1.4539075e-08 -3.7617993e-08 -4.1738194e-08 -438.70714 0 Loop time of 0.635347 on 1 procs for 793 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 = -438.7065688 -438.70713594 -438.70713594 Force two-norm initial, final = 0.59145 7.20031e-11 Force max component initial, final = 0.397203 5.14168e-11 Final line search alpha, max atom move = 1 5.14168e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45404 | 0.45404 | 0.45404 | 0.0 | 71.46 Neigh | 0.072854 | 0.072854 | 0.072854 | 0.0 | 11.47 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 3.55 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.06 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.14 Other | | 0.08466 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 514032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514032 -438.77234 -438.77234 97.406433 418.53216 203.26563 -329.57849 -438.77234 0 514100 -438.77296 -438.77296 9.1031778 -17.447501 26.525174 18.23186 -438.77296 0 514200 -438.77298 -438.77298 5.757731 6.5514528 1.4475967 9.2741434 -438.77298 0 514300 -438.77298 -438.77298 -1.5673297 0.06330869 -0.49134469 -4.2739531 -438.77298 0 514400 -438.77298 -438.77298 0.082491377 0.51523767 0.17065221 -0.43841575 -438.77298 0 514500 -438.77298 -438.77298 -0.022947316 -0.064469235 -0.019233215 0.014860501 -438.77298 0 514600 -438.77298 -438.77298 -0.0032122876 0.0019961488 -0.0086760641 -0.0029569475 -438.77298 0 514700 -438.77298 -438.77298 -0.0023646053 -0.0029638138 0.0044735157 -0.0086035178 -438.77298 0 514800 -438.77298 -438.77298 -0.004945222 -0.0033034695 -0.0016720641 -0.0098601323 -438.77298 0 514900 -438.77298 -438.77298 -3.4456934e-05 -3.3430973e-05 -3.449112e-05 -3.5448709e-05 -438.77298 0 515000 -438.77298 -438.77298 2.1350111e-09 5.3115768e-08 2.8063935e-08 -7.477467e-08 -438.77298 0 515100 -438.77298 -438.77298 -8.7318664e-10 1.7600791e-08 -1.7198407e-08 -3.0219441e-09 -438.77298 0 515200 -438.77298 -438.77298 1.669039e-08 2.8404746e-08 4.5391512e-09 1.7127274e-08 -438.77298 0 515300 -438.77298 -438.77298 -1.3441126e-08 8.4792056e-09 -1.6879103e-08 -3.1923482e-08 -438.77298 0 515327 -438.77298 -438.77298 -2.9183276e-09 4.8301156e-09 -4.3359543e-09 -9.2491442e-09 -438.77298 0 Loop time of 0.74867 on 1 procs for 1295 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 = -438.772339206 -438.772979807 -438.772979807 Force two-norm initial, final = 0.707065 1.41831e-11 Force max component initial, final = 0.515446 1.13949e-11 Final line search alpha, max atom move = 1 1.13949e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58185 | 0.58185 | 0.58185 | 0.0 | 77.72 Neigh | 0.031753 | 0.031753 | 0.031753 | 0.0 | 4.24 Comm | 0.031753 | 0.031753 | 0.031753 | 0.0 | 4.24 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.20 Other | | 0.1013 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 515327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515327 -438.84571 -438.84571 97.487204 426.41448 225.06402 -359.01689 -438.84571 0 515400 -438.84649 -438.84649 5.2986494 10.213687 8.4864807 -2.8042197 -438.84649 0 515500 -438.84651 -438.84651 0.93069509 3.7131358 -2.8671809 1.9461303 -438.84651 0 515600 -438.84652 -438.84652 -0.27041963 -0.15878409 0.01822024 -0.67069505 -438.84652 0 515700 -438.84652 -438.84652 -0.058659306 -0.026586816 -0.045687739 -0.10370336 -438.84652 0 515800 -438.84652 -438.84652 -0.0046170685 -0.0042048177 -0.0086782328 -0.00096815491 -438.84652 0 515900 -438.84652 -438.84652 -0.00015266694 -0.00018168519 -0.00032027883 4.396319e-05 -438.84652 0 516000 -438.84652 -438.84652 -2.1218451e-05 -3.4938551e-05 -1.4604268e-05 -1.4112535e-05 -438.84652 0 516100 -438.84652 -438.84652 -2.5899308e-07 -3.7310287e-07 -1.6120284e-07 -2.4267354e-07 -438.84652 0 516200 -438.84652 -438.84652 -2.9046655e-08 -2.1060663e-08 -2.8982147e-08 -3.7097156e-08 -438.84652 0 516219 -438.84652 -438.84652 1.682803e-09 -6.2368798e-09 -4.1255318e-09 1.541082e-08 -438.84652 0 Loop time of 0.492535 on 1 procs for 892 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 = -438.845711128 -438.846515573 -438.846515573 Force two-norm initial, final = 0.746246 2.56454e-11 Force max component initial, final = 0.525173 1.89874e-11 Final line search alpha, max atom move = 1 1.89874e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37957 | 0.37957 | 0.37957 | 0.0 | 77.06 Neigh | 0.029185 | 0.029185 | 0.029185 | 0.0 | 5.93 Comm | 0.020296 | 0.020296 | 0.020296 | 0.0 | 4.12 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.06 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.19 Other | | 0.06225 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 516219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516219 -438.91944 -438.91944 0.83982389 280.09867 170.8074 -448.3866 -438.91944 0 516300 -438.92068 -438.92068 -4.6700472 -4.8289876 -4.7037866 -4.4773672 -438.92068 0 516400 -438.92072 -438.92072 1.976893 -0.16631481 3.8183317 2.278662 -438.92072 0 516500 -438.92072 -438.92072 -0.033539225 0.028706698 -0.08437594 -0.044948435 -438.92072 0 516600 -438.92072 -438.92072 0.025715246 0.016559656 0.030510525 0.030075558 -438.92072 0 516700 -438.92072 -438.92072 1.3438049e-06 -3.6486747e-06 -2.8419351e-05 3.6099441e-05 -438.92072 0 516800 -438.92072 -438.92072 -7.0999003e-08 6.0990491e-08 -8.6945755e-08 -1.8704174e-07 -438.92072 0 516838 -438.92072 -438.92072 -9.3927312e-09 4.0517813e-09 -1.0733195e-08 -2.149678e-08 -438.92072 0 Loop time of 0.381551 on 1 procs for 619 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 = -438.919436021 -438.920721408 -438.920721408 Force two-norm initial, final = 0.695907 3.0771e-11 Force max component initial, final = 0.552256 2.64857e-11 Final line search alpha, max atom move = 1 2.64857e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27619 | 0.27619 | 0.27619 | 0.0 | 72.39 Neigh | 0.035521 | 0.035521 | 0.035521 | 0.0 | 9.31 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 5.10 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.20 Other | | 0.04946 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 516838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516838 -438.9808 -438.9808 -77.124422 164.32266 98.911364 -494.60729 -438.9808 0 516900 -438.98234 -438.98234 -32.533616 -31.45329 -61.721084 -4.426474 -438.98234 0 517000 -438.98238 -438.98238 -10.557869 -12.445508 -8.7604219 -10.467677 -438.98238 0 517100 -438.98239 -438.98239 0.65725707 0.82727595 1.128607 0.015888251 -438.98239 0 517200 -438.98239 -438.98239 -0.25473921 -0.24987025 -0.16115127 -0.35319612 -438.98239 0 517300 -438.98239 -438.98239 0.012705964 0.027478626 -0.0045356953 0.015174963 -438.98239 0 517400 -438.98239 -438.98239 0.068466505 0.068773844 0.073127011 0.063498659 -438.98239 0 517500 -438.98239 -438.98239 0.017144541 0.012126201 0.01960353 0.019703891 -438.98239 0 517600 -438.98239 -438.98239 0.0090955424 0.014290666 0.00047078751 0.012525173 -438.98239 0 517700 -438.98239 -438.98239 -0.00010897409 -0.00014076896 -7.3404374e-05 -0.00011274895 -438.98239 0 517760 -438.98239 -438.98239 -1.9049418e-06 -8.9878972e-06 2.3533245e-06 9.1974734e-07 -438.98239 0 Loop time of 0.60614 on 1 procs for 922 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 = -438.980801395 -438.982389184 -438.982389184 Force two-norm initial, final = 0.668571 1.1722e-08 Force max component initial, final = 0.609179 1.10667e-08 Final line search alpha, max atom move = 1 1.10667e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46768 | 0.46768 | 0.46768 | 0.0 | 77.16 Neigh | 0.032268 | 0.032268 | 0.032268 | 0.0 | 5.32 Comm | 0.026615 | 0.026615 | 0.026615 | 0.0 | 4.39 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.07 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.18 Other | | 0.07808 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 517760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517760 -439.01828 -439.01828 -3.1106821 316.48206 54.343533 -380.15764 -439.01828 0 517800 -439.01932 -439.01932 -70.125116 -67.380458 -135.6573 -7.3375963 -439.01932 0 517900 -439.01939 -439.01939 6.2412217 15.784713 5.0646637 -2.1257117 -439.01939 0 518000 -439.01939 -439.01939 0.58949159 -0.40565234 2.1423304 0.031796743 -439.01939 0 518100 -439.0194 -439.0194 1.1627355 2.6689951 0.59863071 0.22058063 -439.0194 0 518200 -439.0194 -439.0194 -0.011727403 -0.0072989497 -0.013384929 -0.014498331 -439.0194 0 518300 -439.0194 -439.0194 -0.0020371272 0.010807313 -0.018807392 0.0018886969 -439.0194 0 518400 -439.0194 -439.0194 -0.0011882618 -0.0012022185 -0.0020631473 -0.00029941965 -439.0194 0 518500 -439.0194 -439.0194 0.00015841698 -0.0013086056 0.0016001033 0.0001837532 -439.0194 0 518600 -439.0194 -439.0194 -1.6678937e-08 -9.6373992e-09 4.6752104e-08 -8.7151517e-08 -439.0194 0 518700 -439.0194 -439.0194 1.2523826e-08 2.2403822e-08 6.0363712e-09 9.131283e-09 -439.0194 0 518723 -439.0194 -439.0194 4.0512016e-09 3.8580077e-09 6.5880865e-09 1.7075106e-09 -439.0194 0 Loop time of 0.540751 on 1 procs for 963 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 = -439.018279803 -439.019395734 -439.019395734 Force two-norm initial, final = 0.622901 9.80395e-12 Force max component initial, final = 0.468193 8.11425e-12 Final line search alpha, max atom move = 1 8.11425e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41534 | 0.41534 | 0.41534 | 0.0 | 76.81 Neigh | 0.027614 | 0.027614 | 0.027614 | 0.0 | 5.11 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 4.29 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.07 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.20 Other | | 0.07313 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 518723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518723 -439.02709 -439.02709 166.85183 618.54278 29.691814 -147.67909 -439.02709 0 518800 -439.02761 -439.02761 -28.743018 -37.559633 -17.225073 -31.444348 -439.02761 0 518900 -439.02762 -439.02762 -1.5038449 0.79055116 -4.8494908 -0.45259493 -439.02762 0 519000 -439.02763 -439.02763 2.682719 1.9170962 2.2314398 3.8996211 -439.02763 0 519100 -439.02763 -439.02763 0.15641709 0.10949176 0.20536308 0.15439645 -439.02763 0 519200 -439.02763 -439.02763 0.017654546 0.072954287 0.0099024183 -0.029893068 -439.02763 0 519300 -439.02763 -439.02763 -0.0021379349 -0.0099453527 -0.018503335 0.022034883 -439.02763 0 519400 -439.02763 -439.02763 -5.4257449e-05 -0.0031590734 0.00060483675 0.0023914643 -439.02763 0 519500 -439.02763 -439.02763 -1.5693236e-06 -2.3907281e-05 -3.8692567e-05 5.7891876e-05 -439.02763 0 519600 -439.02763 -439.02763 1.1602478e-08 -4.7820608e-08 6.4461723e-08 1.816632e-08 -439.02763 0 519700 -439.02763 -439.02763 -8.7595695e-09 -1.6270153e-08 -2.4668275e-08 1.465972e-08 -439.02763 0 519770 -439.02763 -439.02763 -6.188924e-09 -1.270694e-08 -1.0983243e-09 -4.7615077e-09 -439.02763 0 Loop time of 0.620589 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 = -439.027087995 -439.027626551 -439.027626551 Force two-norm initial, final = 0.78605 1.68114e-11 Force max component initial, final = 0.761771 1.56413e-11 Final line search alpha, max atom move = 1 1.56413e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47189 | 0.47189 | 0.47189 | 0.0 | 76.04 Neigh | 0.030601 | 0.030601 | 0.030601 | 0.0 | 4.93 Comm | 0.028564 | 0.028564 | 0.028564 | 0.0 | 4.60 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.05 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.22 Other | | 0.08784 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 519770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519770 -439.01702 -439.01702 229.85689 625.8272 31.594399 32.149081 -439.01702 0 519800 -439.01739 -439.01739 5.4083254 -0.99018071 15.785189 1.4299681 -439.01739 0 519900 -439.01743 -439.01743 -3.8466643 -3.2363636 -0.29693923 -8.0066902 -439.01743 0 520000 -439.01745 -439.01745 18.027094 8.8950866 37.334432 7.8517622 -439.01745 0 520100 -439.01745 -439.01745 -1.17669 -1.6648818 -0.85292533 -1.0122629 -439.01745 0 520200 -439.01745 -439.01745 0.090040131 0.16094989 -0.14181666 0.25098717 -439.01745 0 520300 -439.01745 -439.01745 0.037932747 0.052688787 -0.014640783 0.075750238 -439.01745 0 520400 -439.01745 -439.01745 0.033039535 0.047554044 0.0064222886 0.045142272 -439.01745 0 520500 -439.01745 -439.01745 0.00056050194 -0.0082972422 -0.02857531 0.038554058 -439.01745 0 520600 -439.01745 -439.01745 -3.0299258e-06 2.2349203e-05 0.0001082125 -0.00013965148 -439.01745 0 520624 -439.01745 -439.01745 -0.00022597381 -0.00021880933 -0.00014523445 -0.00031387766 -439.01745 0 Loop time of 0.875823 on 1 procs for 854 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 = -439.017017183 -439.017449025 -439.017449025 Force two-norm initial, final = 0.773618 5.04634e-07 Force max component initial, final = 0.770817 3.86724e-07 Final line search alpha, max atom move = 1 3.86724e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66285 | 0.66285 | 0.66285 | 0.0 | 75.68 Neigh | 0.034612 | 0.034612 | 0.034612 | 0.0 | 3.95 Comm | 0.053643 | 0.053643 | 0.053643 | 0.0 | 6.12 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.05 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.11 Other | | 0.1234 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 520624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520624 -439.01223 -439.01223 50.508265 142.53029 34.312135 -25.317633 -439.01223 0 520700 -439.01262 -439.01262 7.0325612 3.9860173 7.0093935 10.102273 -439.01262 0 520800 -439.01264 -439.01264 -2.3992739 -0.33644299 2.9549052 -9.8162838 -439.01264 0 520900 -439.01266 -439.01266 1.4759763 3.6760842 1.6025688 -0.85072418 -439.01266 0 521000 -439.01266 -439.01266 -0.03144953 0.13987947 -0.062638039 -0.17159002 -439.01266 0 521100 -439.01266 -439.01266 0.0019517872 0.00069249687 0.0028666376 0.0022962272 -439.01266 0 521138 -439.01266 -439.01266 -6.4084275e-05 0.00039462093 -0.00046889475 -0.000117979 -439.01266 0 Loop time of 0.364832 on 1 procs for 514 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 = -439.012231568 -439.012662484 -439.012662484 Force two-norm initial, final = 0.188816 7.87768e-07 Force max component initial, final = 0.175588 5.77696e-07 Final line search alpha, max atom move = 1 5.77696e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26399 | 0.26399 | 0.26399 | 0.0 | 72.36 Neigh | 0.051025 | 0.051025 | 0.051025 | 0.0 | 13.99 Comm | 0.0146 | 0.0146 | 0.0146 | 0.0 | 4.00 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.16 Other | | 0.03446 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 521138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521138 -439.02399 -439.02399 -198.57117 -457.19602 23.984932 -162.50243 -439.02399 0 521200 -439.02443 -439.02443 -0.7936685 -20.25935 17.883571 -0.0052257647 -439.02443 0 521300 -439.02446 -439.02446 -3.1650227 -0.46024323 -8.1449607 -0.88986419 -439.02446 0 521400 -439.02446 -439.02446 0.43654333 0.53775266 0.27184913 0.50002821 -439.02446 0 521500 -439.02446 -439.02446 0.024899237 0.28993917 -0.067002572 -0.14823889 -439.02446 0 521600 -439.02446 -439.02446 0.0079066477 0.0065604987 0.0063629577 0.010796487 -439.02446 0 521700 -439.02446 -439.02446 -0.0047868966 0.0081607962 -0.0027264622 -0.019795024 -439.02446 0 521788 -439.02446 -439.02446 0.0074165816 0.0076801829 0.0014330201 0.013136542 -439.02446 0 Loop time of 0.468942 on 1 procs for 650 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.023990755 -439.024460219 -439.024460219 Force two-norm initial, final = 0.601216 1.89587e-05 Force max component initial, final = 0.56326 1.61815e-05 Final line search alpha, max atom move = 1 1.61815e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38425 | 0.38425 | 0.38425 | 0.0 | 81.94 Neigh | 0.023786 | 0.023786 | 0.023786 | 0.0 | 5.07 Comm | 0.015641 | 0.015641 | 0.015641 | 0.0 | 3.34 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.05 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.14 Other | | 0.04435 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 88 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 : 521788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521788 -439.03388 -439.03388 -266.92746 -723.94114 26.49908 -103.34033 -439.03388 0 521800 -439.03451 -439.03451 6.706601 13.360182 11.461558 -4.7019368 -439.03451 0 521900 -439.03464 -439.03464 9.6689305 8.5582282 6.2405484 14.208015 -439.03464 0 522000 -439.03465 -439.03465 -7.457116 0.68291753 -8.2563208 -14.797945 -439.03465 0 522100 -439.03465 -439.03465 1.0448396 2.9768876 0.63829386 -0.4806625 -439.03465 0 522200 -439.03466 -439.03466 1.282549 1.21789 1.1818889 1.4478683 -439.03466 0 522300 -439.03466 -439.03466 -0.052740957 -0.074051158 -0.072905671 -0.011266042 -439.03466 0 522400 -439.03466 -439.03466 -0.00043893956 -0.0012461348 0.00089842092 -0.00096910482 -439.03466 0 522500 -439.03466 -439.03466 -3.8404367e-07 -2.5342517e-06 -1.4429449e-07 1.5264151e-06 -439.03466 0 522600 -439.03466 -439.03466 1.0046471e-07 1.6879667e-07 3.5597354e-08 9.7000107e-08 -439.03466 0 522629 -439.03466 -439.03466 -1.8631897e-08 -1.7342533e-08 -8.1982347e-08 4.3429189e-08 -439.03466 0 Loop time of 0.401351 on 1 procs for 841 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 = -439.033877388 -439.03465897 -439.03465897 Force two-norm initial, final = 0.903947 1.18179e-10 Force max component initial, final = 0.891736 1.00932e-10 Final line search alpha, max atom move = 1 1.00932e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30919 | 0.30919 | 0.30919 | 0.0 | 77.04 Neigh | 0.022736 | 0.022736 | 0.022736 | 0.0 | 5.66 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 4.29 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.06 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.19 Other | | 0.05123 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 522629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522629 -439.02166 -439.02166 -86.467832 -530.40802 57.807432 213.19709 -439.02166 0 522700 -439.02246 -439.02246 9.3542281 -8.0810938 17.523815 18.619964 -439.02246 0 522800 -439.02248 -439.02248 2.3519693 -10.780183 13.868538 3.967553 -439.02248 0 522900 -439.02249 -439.02249 0.49465367 0.62436097 1.84606 -0.98646 -439.02249 0 523000 -439.02249 -439.02249 -0.25164686 -0.67988065 -0.098129009 0.023069084 -439.02249 0 523100 -439.02249 -439.02249 -0.10437 -0.14490144 -0.11434833 -0.053860247 -439.02249 0 523200 -439.02249 -439.02249 -0.065298034 -0.17604327 0.036938829 -0.056789657 -439.02249 0 523300 -439.02249 -439.02249 -0.12818194 -0.1559457 -0.10120584 -0.12739426 -439.02249 0 523346 -439.02249 -439.02249 0.0044229254 0.067715212 -0.024131344 -0.030315092 -439.02249 0 Loop time of 0.346798 on 1 procs for 717 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 = -439.021660555 -439.022488309 -439.022488309 Force two-norm initial, final = 0.713585 0.000103136 Force max component initial, final = 0.653227 8.34411e-05 Final line search alpha, max atom move = 1 8.34411e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25989 | 0.25989 | 0.25989 | 0.0 | 74.94 Neigh | 0.028036 | 0.028036 | 0.028036 | 0.0 | 8.08 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 4.40 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.07 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.18 Other | | 0.04274 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 110 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 : 523346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523346 -438.98119 -438.98119 88.391758 -225.74898 14.596881 476.32738 -438.98119 0 523400 -438.98276 -438.98276 5.7202523 4.2335565 4.7044611 8.2227394 -438.98276 0 523500 -438.98283 -438.98283 22.682207 8.6071388 52.91086 6.528624 -438.98283 0 523600 -438.98283 -438.98283 -3.7779883 -1.2897786 -4.3048832 -5.739303 -438.98283 0 523700 -438.98283 -438.98283 1.308308 1.7191414 0.31622584 1.8895567 -438.98283 0 523800 -438.98283 -438.98283 0.010302018 0.037025914 -0.028869774 0.022749914 -438.98283 0 523900 -438.98283 -438.98283 -0.03070923 -0.027182823 -0.017772445 -0.047172422 -438.98283 0 524000 -438.98283 -438.98283 0.004167192 0.0046744916 0.0037074597 0.0041196245 -438.98283 0 524100 -438.98283 -438.98283 1.967796e-06 4.4879907e-06 2.3707493e-06 -9.5535205e-07 -438.98283 0 524132 -438.98283 -438.98283 3.320848e-06 3.3592158e-06 3.1994802e-06 3.403848e-06 -438.98283 0 Loop time of 0.378183 on 1 procs for 786 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 = -438.981193607 -438.982833698 -438.982833698 Force two-norm initial, final = 0.666577 7.17984e-09 Force max component initial, final = 0.586601 4.19076e-09 Final line search alpha, max atom move = 1 4.19076e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28525 | 0.28525 | 0.28525 | 0.0 | 75.43 Neigh | 0.028806 | 0.028806 | 0.028806 | 0.0 | 7.62 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 4.40 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.07 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.19 Other | | 0.04647 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 524132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524132 -438.94699 -438.94699 -53.333899 151.54418 -517.90782 206.36195 -438.94699 0 524200 -438.94741 -438.94741 -13.710982 0.64696819 -12.537772 -29.242142 -438.94741 0 524300 -438.94741 -438.94741 0.53003857 0.55670342 0.73303333 0.30037895 -438.94741 0 524400 -438.94742 -438.94742 -1.934502 -2.9358488 0.21038956 -3.0780468 -438.94742 0 524500 -438.94742 -438.94742 -0.6352566 -0.30888692 -0.769943 -0.82693988 -438.94742 0 524600 -438.94742 -438.94742 -0.039687574 -0.053434269 -0.094219909 0.028591458 -438.94742 0 524700 -438.94742 -438.94742 -0.017660249 -0.050986517 0.012445208 -0.014439439 -438.94742 0 524800 -438.94742 -438.94742 -0.020055563 -0.00853961 0.024852622 -0.076479702 -438.94742 0 524900 -438.94742 -438.94742 -0.031172315 -0.030195523 0.10948087 -0.17280229 -438.94742 0 525000 -438.94742 -438.94742 -4.46839e-05 7.132948e-05 0.00028501962 -0.0004904008 -438.94742 0 525100 -438.94742 -438.94742 6.7034808e-07 -6.3087959e-06 4.000288e-07 7.9198113e-06 -438.94742 0 525132 -438.94742 -438.94742 -4.3006978e-06 -2.277316e-06 -5.0851304e-06 -5.5396471e-06 -438.94742 0 Loop time of 0.602313 on 1 procs for 1000 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 = -438.946994784 -438.947416996 -438.947416996 Force two-norm initial, final = 0.713273 1.00947e-08 Force max component initial, final = 0.637849 6.82087e-09 Final line search alpha, max atom move = 1 6.82087e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48414 | 0.48414 | 0.48414 | 0.0 | 80.38 Neigh | 0.020672 | 0.020672 | 0.020672 | 0.0 | 3.43 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 3.46 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.06 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.17 Other | | 0.07526 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 525132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525132 -438.87183 -438.87183 43.479898 -280.88872 -132.07792 543.40634 -438.87183 0 525200 -438.87361 -438.87361 33.784186 43.169749 28.546659 29.636151 -438.87361 0 525300 -438.87365 -438.87365 0.7060079 0.50795141 0.86867662 0.74139566 -438.87365 0 525400 -438.87366 -438.87366 -1.194675 0.52659019 -2.2281064 -1.8825089 -438.87366 0 525500 -438.87366 -438.87366 0.65583346 0.36276425 0.60400762 1.0007285 -438.87366 0 525600 -438.87366 -438.87366 0.0064315755 0.026155268 -0.0031162401 -0.0037443014 -438.87366 0 525660 -438.87366 -438.87366 0.0097460873 0.0064279583 0.014832792 0.0079775121 -438.87366 0 Loop time of 0.302404 on 1 procs for 528 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 = -438.871827016 -438.873657915 -438.873657915 Force two-norm initial, final = 0.786978 2.43028e-05 Force max component initial, final = 0.669224 1.82689e-05 Final line search alpha, max atom move = 1 1.82689e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21693 | 0.21693 | 0.21693 | 0.0 | 71.73 Neigh | 0.032452 | 0.032452 | 0.032452 | 0.0 | 10.73 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 4.86 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.08 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.19 Other | | 0.03751 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 525660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525660 -438.79399 -438.79399 -50.255465 -414.96184 -202.74938 466.94482 -438.79399 0 525700 -438.7952 -438.7952 25.379698 83.032842 -28.348121 21.454372 -438.7952 0 525800 -438.79529 -438.79529 11.823545 7.1624971 24.258629 4.0495089 -438.79529 0 525900 -438.79529 -438.79529 -1.9869601 1.4649668 -3.9515153 -3.4743318 -438.79529 0 526000 -438.7953 -438.7953 -0.10317785 0.10108816 -0.36401595 -0.04660577 -438.7953 0 526100 -438.7953 -438.7953 0.0079281434 0.010824022 0.040190481 -0.027230072 -438.7953 0 526200 -438.7953 -438.7953 0.00034163256 -0.00012207294 -0.002188654 0.0033356246 -438.7953 0 526300 -438.7953 -438.7953 -0.00058667768 -0.00075189766 0.0010989505 -0.0021070858 -438.7953 0 526400 -438.7953 -438.7953 -4.7262286e-05 4.901043e-05 -0.00012647037 -6.4326915e-05 -438.7953 0 526479 -438.7953 -438.7953 1.3578019e-06 1.3254669e-06 1.3239709e-06 1.4239678e-06 -438.7953 0 Loop time of 0.408815 on 1 procs for 819 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 = -438.793985833 -438.795296396 -438.795296396 Force two-norm initial, final = 0.81906 3.20804e-09 Force max component initial, final = 0.575085 1.75304e-09 Final line search alpha, max atom move = 1 1.75304e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30735 | 0.30735 | 0.30735 | 0.0 | 75.18 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 7.53 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 4.66 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.08 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.22 Other | | 0.05041 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 124 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 : 526479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526479 -438.72173 -438.72173 -84.337666 -455.72198 -207.05052 409.7595 -438.72173 0 526500 -438.72254 -438.72254 7.6702875 0.87340319 5.7101507 16.427309 -438.72254 0 526600 -438.72266 -438.72266 -2.1885492 -1.0029883 -2.8144007 -2.7482585 -438.72266 0 526700 -438.72267 -438.72267 5.5599248 0.58574961 10.933816 5.1602091 -438.72267 0 526800 -438.72267 -438.72267 -0.035974894 -0.087599254 -0.057229312 0.036903885 -438.72267 0 526900 -438.72267 -438.72267 -0.018845984 -0.072791487 0.0067683056 0.0094852313 -438.72267 0 527000 -438.72267 -438.72267 -0.0035943873 -0.0048961018 -0.0019082867 -0.0039787734 -438.72267 0 527100 -438.72267 -438.72267 -0.0010577724 0.0016523303 0.00053135533 -0.0053570029 -438.72267 0 527200 -438.72267 -438.72267 -3.5982979e-05 -3.3587992e-05 -5.6031267e-05 -1.8329678e-05 -438.72267 0 527243 -438.72267 -438.72267 3.6062545e-06 -2.4192353e-05 -1.619942e-05 5.1210536e-05 -438.72267 0 Loop time of 0.381828 on 1 procs for 764 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 = -438.721734602 -438.722670841 -438.722670841 Force two-norm initial, final = 0.803815 7.37184e-08 Force max component initial, final = 0.561258 6.30449e-08 Final line search alpha, max atom move = 1 6.30449e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28366 | 0.28366 | 0.28366 | 0.0 | 74.29 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 8.17 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 4.10 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.05 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.18 Other | | 0.05045 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 527243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527243 -438.659 -438.659 -37.655009 -367.66117 -147.94247 402.63861 -438.659 0 527300 -438.65981 -438.65981 -2.8262876 -2.0868711 -1.0701457 -5.3218461 -438.65981 0 527400 -438.65985 -438.65985 -0.49515778 -1.492018 -0.23809354 0.24463823 -438.65985 0 527500 -438.65985 -438.65985 0.0064082979 -0.073883012 0.0093899789 0.083717926 -438.65985 0 527600 -438.65985 -438.65985 -0.07760612 -0.09086467 -0.06579699 -0.076156701 -438.65985 0 527700 -438.65985 -438.65985 -0.0109636 -0.028957996 -0.0088378771 0.0049050719 -438.65985 0 527800 -438.65985 -438.65985 0.00011532501 0.00015228284 0.00044541004 -0.00025171785 -438.65985 0 527900 -438.65985 -438.65985 -5.0646338e-07 -6.4123991e-06 -1.54765e-06 6.4406589e-06 -438.65985 0 528000 -438.65985 -438.65985 2.1478833e-07 -5.602058e-09 3.750232e-07 2.7494386e-07 -438.65985 0 528100 -438.65985 -438.65985 -1.1478914e-11 1.242643e-08 -4.5003815e-09 -7.9604857e-09 -438.65985 0 528200 -438.65985 -438.65985 -1.2779877e-10 4.6490822e-09 -4.5671857e-09 -4.6529274e-10 -438.65985 0 528300 -438.65985 -438.65985 -5.9511026e-10 -5.5826018e-09 2.2741546e-09 1.5231165e-09 -438.65985 0 528324 -438.65985 -438.65985 1.102524e-09 1.7497701e-09 1.5362542e-09 2.1547778e-11 -438.65985 0 Loop time of 0.562677 on 1 procs for 1081 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.659001161 -438.659848127 -438.659848127 Force two-norm initial, final = 0.703787 3.11441e-12 Force max component initial, final = 0.495867 2.15556e-12 Final line search alpha, max atom move = 1 2.15556e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45197 | 0.45197 | 0.45197 | 0.0 | 80.32 Neigh | 0.023542 | 0.023542 | 0.023542 | 0.0 | 4.18 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 3.80 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.06 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.17 Other | | 0.06447 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 528324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528324 -438.60809 -438.60809 4.4408363 -270.55531 -85.601185 369.479 -438.60809 0 528400 -438.60876 -438.60876 -1.0603769 0.71804803 -1.1709772 -2.7282017 -438.60876 0 528500 -438.60877 -438.60877 -3.1313274 -4.5566176 -3.885602 -0.9517627 -438.60877 0 528600 -438.60878 -438.60878 -0.94323379 -1.1314622 -0.3523877 -1.3458515 -438.60878 0 528700 -438.60878 -438.60878 0.011333126 -0.061927915 0.074545438 0.021381856 -438.60878 0 528800 -438.60878 -438.60878 0.016535779 0.018218423 0.0069028885 0.024486025 -438.60878 0 528900 -438.60878 -438.60878 0.014314583 -0.0055806168 -0.038981122 0.087505487 -438.60878 0 529000 -438.60878 -438.60878 0.012814425 0.028762682 0.012147016 -0.0024664233 -438.60878 0 529100 -438.60878 -438.60878 -3.1310432e-05 1.7366846e-05 1.333384e-05 -0.00012463198 -438.60878 0 529200 -438.60878 -438.60878 2.2772936e-06 1.9085171e-06 2.3563865e-06 2.5669772e-06 -438.60878 0 529240 -438.60878 -438.60878 5.9688001e-09 -1.3035053e-09 -3.3884695e-09 2.2598375e-08 -438.60878 0 Loop time of 0.681212 on 1 procs for 916 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 = -438.608089026 -438.608776727 -438.608776727 Force two-norm initial, final = 0.582133 5.16744e-11 Force max component initial, final = 0.455029 2.78245e-11 Final line search alpha, max atom move = 1 2.78245e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5274 | 0.5274 | 0.5274 | 0.0 | 77.42 Neigh | 0.058732 | 0.058732 | 0.058732 | 0.0 | 8.62 Comm | 0.02743 | 0.02743 | 0.02743 | 0.0 | 4.03 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.03 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.14 Other | | 0.06651 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 106 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 : 529240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529240 -438.57091 -438.57091 25.242628 -179.85483 -44.814296 300.39701 -438.57091 0 529300 -438.57134 -438.57134 4.6600019 6.1272376 2.2917722 5.5609959 -438.57134 0 529400 -438.57136 -438.57136 0.048821721 0.62770123 -0.98546363 0.50422756 -438.57136 0 529500 -438.57136 -438.57136 -0.1423692 0.060476572 -0.25386719 -0.23371699 -438.57136 0 529600 -438.57136 -438.57136 -0.016251119 -0.01725487 -0.020162185 -0.011336301 -438.57136 0 529700 -438.57136 -438.57136 -0.002606657 -0.012875631 -0.0066459088 0.011701569 -438.57136 0 529800 -438.57136 -438.57136 -0.00011478681 -0.00041800299 -0.00086878625 0.00094242882 -438.57136 0 529900 -438.57136 -438.57136 -0.00053443355 -0.00051017649 -0.00097357259 -0.00011955156 -438.57136 0 530000 -438.57136 -438.57136 1.9145925e-06 6.9038617e-06 -4.1534691e-06 2.9933848e-06 -438.57136 0 530100 -438.57136 -438.57136 -2.4030927e-08 9.481704e-10 -4.1631907e-08 -3.1409046e-08 -438.57136 0 530175 -438.57136 -438.57136 -1.6222945e-09 -5.5692184e-09 5.2575467e-10 1.765803e-10 -438.57136 0 Loop time of 0.509876 on 1 procs for 935 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.570906903 -438.571361665 -438.571361665 Force two-norm initial, final = 0.442336 7.32303e-12 Force max component initial, final = 0.36996 6.86019e-12 Final line search alpha, max atom move = 1 6.86019e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38637 | 0.38637 | 0.38637 | 0.0 | 75.78 Neigh | 0.019816 | 0.019816 | 0.019816 | 0.0 | 3.89 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 4.22 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.05 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.20 Other | | 0.08089 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 530175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530175 -438.54825 -438.54825 20.81677 -105.80098 -25.393328 193.64462 -438.54825 0 530200 -438.54844 -438.54844 7.2705087 5.2478366 9.1992301 7.3644593 -438.54844 0 530300 -438.54846 -438.54846 1.6687824 5.6553813 -1.0523174 0.4032832 -438.54846 0 530400 -438.54846 -438.54846 -0.10629976 0.053542022 -0.45356811 0.081126807 -438.54846 0 530500 -438.54846 -438.54846 -0.0014514581 0.072173944 -0.11355701 0.03702869 -438.54846 0 530600 -438.54846 -438.54846 -0.030641985 -0.028789045 0.0050664666 -0.068203378 -438.54846 0 530700 -438.54846 -438.54846 -0.00021052213 -0.00052822953 0.00038542285 -0.0004887597 -438.54846 0 530800 -438.54846 -438.54846 2.40287e-08 6.2934022e-07 6.320718e-06 -6.8779721e-06 -438.54846 0 530900 -438.54846 -438.54846 2.347908e-08 5.6073837e-08 3.2311053e-08 -1.794765e-08 -438.54846 0 531000 -438.54846 -438.54846 2.2927103e-10 -5.4526858e-10 -8.9258943e-11 1.3223406e-09 -438.54846 0 531019 -438.54846 -438.54846 2.0191156e-09 3.2493745e-10 1.0013006e-09 4.7311088e-09 -438.54846 0 Loop time of 0.567155 on 1 procs for 844 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 = -438.548250733 -438.548456972 -438.548456972 Force two-norm initial, final = 0.279186 6.68356e-12 Force max component initial, final = 0.238495 5.82634e-12 Final line search alpha, max atom move = 1 5.82634e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44564 | 0.44564 | 0.44564 | 0.0 | 78.57 Neigh | 0.029582 | 0.029582 | 0.029582 | 0.0 | 5.22 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 3.27 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.06 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.15 Other | | 0.0722 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 531019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531019 -438.53998 -438.53998 5.5947878 -41.014566 -11.612669 69.411599 -438.53998 0 531100 -438.54002 -438.54002 -0.26714878 0.79548611 -0.64644986 -0.9504826 -438.54002 0 531200 -438.54002 -438.54002 -0.76252902 -0.46473601 -1.8124738 -0.010377193 -438.54002 0 531300 -438.54002 -438.54002 0.1728616 0.22716856 0.25017727 0.041238969 -438.54002 0 531400 -438.54002 -438.54002 -0.074212983 -0.12662814 -0.15171635 0.055705544 -438.54002 0 531500 -438.54002 -438.54002 -0.07219852 -0.095529921 -0.10391058 -0.01715506 -438.54002 0 531600 -438.54002 -438.54002 -0.045205737 -0.050334294 0.027097948 -0.11238086 -438.54002 0 531700 -438.54002 -438.54002 -0.015046774 -0.011330978 -0.049210617 0.015401273 -438.54002 0 531800 -438.54002 -438.54002 -5.6082404e-05 -4.8981092e-05 -7.9157662e-05 -4.0108458e-05 -438.54002 0 531881 -438.54002 -438.54002 5.4402202e-07 9.333632e-06 7.6659217e-06 -1.5367488e-05 -438.54002 0 Loop time of 0.741735 on 1 procs for 862 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.539975435 -438.540018391 -438.540018391 Force two-norm initial, final = 0.103515 2.50101e-08 Force max component initial, final = 0.0854899 1.89265e-08 Final line search alpha, max atom move = 1 1.89265e-08 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 79.05 Neigh | 0.010047 | 0.010047 | 0.010047 | 0.0 | 1.35 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 2.67 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.05 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.13 Other | | 0.1242 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 531881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531881 -438.54594 -438.54594 -3.5528614 29.067564 8.22539 -47.951538 -438.54594 0 531900 -438.54596 -438.54596 -0.76107236 -0.40126373 -2.8170816 0.93512829 -438.54596 0 532000 -438.54597 -438.54597 -0.8125442 -0.76970188 -3.1518266 1.4838959 -438.54597 0 532100 -438.54597 -438.54597 -4.9907194 -5.075514 -3.8523478 -6.0442963 -438.54597 0 532200 -438.54597 -438.54597 0.028556204 0.03987721 0.016159616 0.029631785 -438.54597 0 532300 -438.54597 -438.54597 -2.6773708e-06 -9.1372374e-05 8.6419696e-05 -3.0794343e-06 -438.54597 0 532400 -438.54597 -438.54597 -6.2364421e-08 -7.8999122e-08 -5.4452275e-08 -5.3641865e-08 -438.54597 0 532496 -438.54597 -438.54597 -2.4067071e-09 1.0788362e-10 -1.4571261e-09 -5.8708787e-09 -438.54597 0 Loop time of 0.312654 on 1 procs for 615 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 = -438.54593837 -438.54596917 -438.54596917 Force two-norm initial, final = 0.0730052 7.83498e-12 Force max component initial, final = 0.0590593 7.23102e-12 Final line search alpha, max atom move = 1 7.23102e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24837 | 0.24837 | 0.24837 | 0.0 | 79.44 Neigh | 0.0068312 | 0.0068312 | 0.0068312 | 0.0 | 2.18 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 4.32 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.07 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.24 Other | | 0.04298 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 532496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532496 -438.56619 -438.56619 -15.364929 95.245426 25.093244 -166.43346 -438.56619 0 532500 -438.56622 -438.56622 43.087007 7.7822331 40.303603 81.175185 -438.56622 0 532600 -438.56635 -438.56635 -2.9936826 -2.7313391 -3.3281065 -2.9216023 -438.56635 0 532700 -438.56635 -438.56635 3.2793908 10.923915 1.3550212 -2.4407639 -438.56635 0 532800 -438.56635 -438.56635 0.0096972298 0.11131457 -0.12552277 0.043299882 -438.56635 0 532900 -438.56635 -438.56635 -0.048532504 -0.065857953 -0.08990778 0.010168221 -438.56635 0 533000 -438.56635 -438.56635 3.0796153e-06 -1.5380793e-05 -1.9756078e-05 4.4375717e-05 -438.56635 0 533100 -438.56635 -438.56635 4.8498299e-08 5.2661601e-07 3.2819014e-07 -7.0931125e-07 -438.56635 0 533200 -438.56635 -438.56635 -1.8102175e-09 -2.0112273e-09 -1.5574204e-09 -1.8620047e-09 -438.56635 0 533210 -438.56635 -438.56635 -4.9860007e-09 -4.0258157e-09 -2.9883836e-09 -7.943803e-09 -438.56635 0 Loop time of 0.345184 on 1 procs for 714 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 = -438.566191923 -438.566353328 -438.566353328 Force two-norm initial, final = 0.242963 1.17984e-11 Force max component initial, final = 0.204986 9.78471e-12 Final line search alpha, max atom move = 1 9.78471e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26862 | 0.26862 | 0.26862 | 0.0 | 77.82 Neigh | 0.016302 | 0.016302 | 0.016302 | 0.0 | 4.72 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 4.37 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.08 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.19 Other | | 0.04425 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 60 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 : 533210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533210 -438.6009 -438.6009 -21.552041 165.56983 41.603723 -271.82967 -438.6009 0 533300 -438.60128 -438.60128 -18.929435 -22.552243 -8.5402115 -25.695849 -438.60128 0 533400 -438.6013 -438.6013 -0.93825677 -0.968806 -1.2863739 -0.55959039 -438.6013 0 533500 -438.6013 -438.6013 -0.22368956 -0.23239175 -0.021647076 -0.41702986 -438.6013 0 533600 -438.6013 -438.6013 -0.077432306 -0.016999797 -0.011845568 -0.20345155 -438.6013 0 533700 -438.6013 -438.6013 -0.063049627 -0.06272175 -0.15282317 0.026396041 -438.6013 0 533800 -438.6013 -438.6013 0.070623988 0.12363951 0.10397422 -0.015741761 -438.6013 0 533900 -438.6013 -438.6013 -0.0011241487 0.028508554 0.011681565 -0.043562565 -438.6013 0 533910 -438.6013 -438.6013 0.014971016 0.030418169 0.0072888012 0.0072060787 -438.6013 0 Loop time of 0.363349 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 = -438.60090312 -438.60129755 -438.60129755 Force two-norm initial, final = 0.402139 4.2955e-05 Force max component initial, final = 0.33479 3.74568e-05 Final line search alpha, max atom move = 1 3.74568e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27259 | 0.27259 | 0.27259 | 0.0 | 75.02 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 7.86 Comm | 0.016151 | 0.016151 | 0.016151 | 0.0 | 4.44 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.06 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.20 Other | | 0.04508 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 533910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533910 -438.64952 -438.64952 -4.5431229 251.16648 77.373794 -342.16964 -438.64952 0 534000 -438.65013 -438.65013 1.7754393 -7.9429958 3.976005 9.2933086 -438.65013 0 534100 -438.65014 -438.65014 1.1452061 1.3401474 3.461865 -1.3663943 -438.65014 0 534200 -438.65014 -438.65014 1.1045779 1.9556738 -0.071039234 1.4290992 -438.65014 0 534300 -438.65014 -438.65014 0.034401071 0.25479622 0.0069014056 -0.15849441 -438.65014 0 534400 -438.65014 -438.65014 0.0022963911 -0.0082255561 0.00025912019 0.014855609 -438.65014 0 534500 -438.65014 -438.65014 2.767099e-05 2.9083371e-05 2.8596827e-05 2.5332774e-05 -438.65014 0 534600 -438.65014 -438.65014 2.6461093e-06 3.0034326e-06 3.3842945e-06 1.5506007e-06 -438.65014 0 534700 -438.65014 -438.65014 -6.1179626e-08 -2.6623847e-08 -3.3698492e-08 -1.2321654e-07 -438.65014 0 534732 -438.65014 -438.65014 1.3213126e-08 1.3084818e-08 1.5190376e-08 1.1364183e-08 -438.65014 0 Loop time of 0.569567 on 1 procs for 822 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.649517294 -438.650140347 -438.650140347 Force two-norm initial, final = 0.538949 2.85344e-11 Force max component initial, final = 0.421408 1.87077e-11 Final line search alpha, max atom move = 1 1.87077e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41252 | 0.41252 | 0.41252 | 0.0 | 72.43 Neigh | 0.024109 | 0.024109 | 0.024109 | 0.0 | 4.23 Comm | 0.029499 | 0.029499 | 0.029499 | 0.0 | 5.18 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.04 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.14 Other | | 0.1024 | | | 17.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 534732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534732 -438.71032 -438.71032 38.670892 348.30074 138.18296 -370.47103 -438.71032 0 534800 -438.71107 -438.71107 -4.5452684 -4.4163629 -6.3436324 -2.87581 -438.71107 0 534900 -438.71109 -438.71109 3.9717966 3.3001737 4.5505706 4.0646455 -438.71109 0 535000 -438.71109 -438.71109 0.093672229 0.24166376 0.386251 -0.34689808 -438.71109 0 535100 -438.71109 -438.71109 0.085359163 0.04894701 0.11360768 0.093522804 -438.71109 0 535200 -438.71109 -438.71109 0.065733964 0.062511461 0.039795489 0.094894942 -438.71109 0 535300 -438.71109 -438.71109 0.011199713 0.021261245 0.014466204 -0.0021283114 -438.71109 0 535400 -438.71109 -438.71109 0.0025804818 -0.0067955613 0.012311125 0.0022258814 -438.71109 0 535403 -438.71109 -438.71109 -0.0079889227 0.024707625 -0.013467522 -0.03520687 -438.71109 0 Loop time of 0.416389 on 1 procs for 671 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 = -438.710324121 -438.711086823 -438.711086823 Force two-norm initial, final = 0.656 5.7612e-05 Force max component initial, final = 0.456252 4.33718e-05 Final line search alpha, max atom move = 1 4.33718e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30758 | 0.30758 | 0.30758 | 0.0 | 73.87 Neigh | 0.047847 | 0.047847 | 0.047847 | 0.0 | 11.49 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 3.79 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.06 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.17 Other | | 0.04424 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 123 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 : 535403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535403 -438.78133 -438.78133 90.578841 442.21675 200.44998 -370.93021 -438.78133 0 535500 -438.78214 -438.78214 7.1318021 -0.40502007 15.175752 6.624674 -438.78214 0 535600 -438.78215 -438.78215 -0.0034197126 -0.16642181 0.27312855 -0.11696587 -438.78215 0 535700 -438.78215 -438.78215 -0.25787852 -0.53057166 -0.026904122 -0.21615978 -438.78215 0 535800 -438.78215 -438.78215 -0.0012031958 -0.0075329211 0.0044916228 -0.00056828918 -438.78215 0 535805 -438.78215 -438.78215 0.052588071 0.054956983 0.046346515 0.056460715 -438.78215 0 Loop time of 0.217087 on 1 procs for 402 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 = -438.781330156 -438.782148515 -438.782148515 Force two-norm initial, final = 0.758411 0.000113338 Force max component initial, final = 0.544609 6.95603e-05 Final line search alpha, max atom move = 1 6.95603e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16244 | 0.16244 | 0.16244 | 0.0 | 74.83 Neigh | 0.017801 | 0.017801 | 0.017801 | 0.0 | 8.20 Comm | 0.0096235 | 0.0096235 | 0.0096235 | 0.0 | 4.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.06 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.18 Other | | 0.02671 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 535805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535805 -438.8588 -438.8588 65.508061 408.87704 200.97176 -413.32461 -438.8588 0 535900 -438.85985 -438.85985 -30.403786 -38.202393 -50.307069 -2.7018964 -438.85985 0 536000 -438.85988 -438.85988 -0.036965196 -0.41207512 0.10476375 0.19641579 -438.85988 0 536100 -438.85988 -438.85988 -0.13730084 -0.095505423 -0.00077419156 -0.31562292 -438.85988 0 536200 -438.85988 -438.85988 0.11198451 -0.25103671 0.45790152 0.12908874 -438.85988 0 536300 -438.85988 -438.85988 -0.0012555104 0.031450419 -0.0079533432 -0.027263607 -438.85988 0 536400 -438.85988 -438.85988 0.0014397444 0.011284821 -0.0050087927 -0.0019567951 -438.85988 0 536500 -438.85988 -438.85988 0.00091137266 -0.0020430997 0.0013936642 0.0033835534 -438.85988 0 536600 -438.85988 -438.85988 -1.1572471e-06 -1.5076931e-05 -1.5888974e-05 2.7494163e-05 -438.85988 0 536700 -438.85988 -438.85988 1.3571085e-08 6.7728964e-07 -2.5795434e-07 -3.7862204e-07 -438.85988 0 536800 -438.85988 -438.85988 -1.9592993e-07 -2.0472596e-07 -2.3075516e-07 -1.5230867e-07 -438.85988 0 536900 -438.85988 -438.85988 -8.8295573e-08 -1.485226e-07 -1.199282e-07 3.5640778e-09 -438.85988 0 537000 -438.85988 -438.85988 1.5788189e-09 4.9441416e-10 -5.2270938e-09 9.4691363e-09 -438.85988 0 537100 -438.85988 -438.85988 -2.3009257e-09 -1.3669991e-09 -2.5415153e-09 -2.9942626e-09 -438.85988 0 537115 -438.85988 -438.85988 4.6596868e-10 1.2727167e-09 6.6984516e-10 -5.4465582e-10 -438.85988 0 Loop time of 0.827401 on 1 procs for 1310 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 = -438.858804307 -438.859880437 -438.859880437 Force two-norm initial, final = 0.76573 2.15742e-12 Force max component initial, final = 0.509043 1.56694e-12 Final line search alpha, max atom move = 1 1.56694e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66041 | 0.66041 | 0.66041 | 0.0 | 79.82 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 3.46 Comm | 0.030046 | 0.030046 | 0.030046 | 0.0 | 3.63 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.17 Other | | 0.1065 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 537115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537115 -438.93365 -438.93365 -37.033679 258.27623 130.56589 -499.94315 -438.93365 0 537200 -438.9352 -438.9352 -12.961214 -34.382009 17.187115 -21.688747 -438.9352 0 537300 -438.93522 -438.93522 -2.0022215 0.99938055 -0.87161408 -6.1344309 -438.93522 0 537400 -438.93523 -438.93523 -1.1453764 -1.7176446 0.78780234 -2.5062869 -438.93523 0 537500 -438.93523 -438.93523 -0.0052163953 -0.011453207 0.00035285627 -0.0045488349 -438.93523 0 537600 -438.93523 -438.93523 1.0016391e-05 -0.0011945086 0.00059728659 0.00062727115 -438.93523 0 537700 -438.93523 -438.93523 -6.160442e-07 -1.9775945e-05 1.8022565e-05 -9.4751919e-08 -438.93523 0 537726 -438.93523 -438.93523 7.3919149e-08 1.8666384e-06 -1.8227172e-06 1.7783621e-07 -438.93523 0 Loop time of 0.696979 on 1 procs for 611 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 = -438.933647675 -438.935226882 -438.935226882 Force two-norm initial, final = 0.725408 1.08885e-08 Force max component initial, final = 0.615734 2.97749e-09 Final line search alpha, max atom move = 1 2.97749e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.508 | 0.508 | 0.508 | 0.0 | 72.89 Neigh | 0.065504 | 0.065504 | 0.065504 | 0.0 | 9.40 Comm | 0.047838 | 0.047838 | 0.047838 | 0.0 | 6.86 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.04 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.0747 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 537726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537726 -438.99152 -438.99152 -46.683957 242.32076 94.016699 -476.38932 -438.99152 0 537800 -438.993 -438.993 47.880412 23.512642 19.854699 100.2739 -438.993 0 537900 -438.99303 -438.99303 5.4859515 4.3016985 26.792195 -14.636039 -438.99303 0 538000 -438.99303 -438.99303 0.69065096 -0.56162034 1.2516189 1.3819543 -438.99303 0 538100 -438.99303 -438.99303 0.058630322 0.076614896 0.036826338 0.062449731 -438.99303 0 538192 -438.99303 -438.99303 0.00015049292 -0.0010561939 -0.00099163362 0.0024993063 -438.99303 0 Loop time of 0.316528 on 1 procs for 466 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.991523917 -438.993034826 -438.993034826 Force two-norm initial, final = 0.682172 3.57952e-06 Force max component initial, final = 0.586707 3.07907e-06 Final line search alpha, max atom move = 1 3.07907e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20451 | 0.20451 | 0.20451 | 0.0 | 64.61 Neigh | 0.048497 | 0.048497 | 0.048497 | 0.0 | 15.32 Comm | 0.012633 | 0.012633 | 0.012633 | 0.0 | 3.99 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.15 Other | | 0.05033 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 538192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538192 -439.02126 -439.02126 93.619062 478.07783 90.491518 -287.71216 -439.02126 0 538200 -439.02173 -439.02173 195.7877 65.062529 209.52201 312.77857 -439.02173 0 538300 -439.02205 -439.02205 -2.4726634 -5.0826054 -5.8104577 3.4750728 -439.02205 0 538400 -439.02206 -439.02206 -0.76849548 -1.0031378 -1.9056451 0.60329652 -439.02206 0 538500 -439.02207 -439.02207 -0.034759367 0.10594071 -0.63136884 0.42115003 -439.02207 0 538600 -439.02207 -439.02207 0.0030109618 9.4103585e-05 0.0033682908 0.0055704911 -439.02207 0 538700 -439.02207 -439.02207 0.012248186 0.007272772 0.028127026 0.0013447601 -439.02207 0 538800 -439.02207 -439.02207 0.00021029282 1.239409e-05 0.00028315879 0.00033532559 -439.02207 0 538900 -439.02207 -439.02207 9.6272567e-07 -6.3960603e-08 -5.3442442e-06 8.2963818e-06 -439.02207 0 539000 -439.02207 -439.02207 -3.2887379e-09 -5.6981299e-09 -4.6224372e-09 4.5435322e-10 -439.02207 0 539100 -439.02207 -439.02207 -2.8188007e-09 5.1974594e-09 -1.4286363e-08 6.3250212e-10 -439.02207 0 539143 -439.02207 -439.02207 1.1465619e-09 3.3717957e-10 -1.0955491e-09 4.1980553e-09 -439.02207 0 Loop time of 0.673277 on 1 procs for 951 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 = -439.021264058 -439.022065045 -439.022065045 Force two-norm initial, final = 0.701558 5.62944e-12 Force max component initial, final = 0.588768 5.17198e-12 Final line search alpha, max atom move = 1 5.17198e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53224 | 0.53224 | 0.53224 | 0.0 | 79.05 Neigh | 0.032723 | 0.032723 | 0.032723 | 0.0 | 4.86 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 3.40 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.04 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.17 Other | | 0.08405 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 539143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539143 -439.02292 -439.02292 214.17508 633.0597 85.243808 -75.778259 -439.02292 0 539200 -439.02326 -439.02326 5.9220224 3.4671048 7.8446507 6.4543119 -439.02326 0 539300 -439.02327 -439.02327 -0.15491542 -0.58849291 -0.49842659 0.62217322 -439.02327 0 539400 -439.02327 -439.02327 1.0679177 7.6375045 -2.7785948 -1.6551566 -439.02327 0 539500 -439.02327 -439.02327 0.38543339 0.43804091 0.47473129 0.24352798 -439.02327 0 539600 -439.02327 -439.02327 -0.0077199555 -0.075366319 0.0021148661 0.050091586 -439.02327 0 539700 -439.02327 -439.02327 0.031116145 0.014588883 0.047132005 0.031627546 -439.02327 0 539800 -439.02327 -439.02327 0.0063065022 -0.0078832699 -0.00094033458 0.027743111 -439.02327 0 539900 -439.02327 -439.02327 3.1587336e-05 4.4752532e-05 4.4204759e-05 5.8047163e-06 -439.02327 0 539994 -439.02327 -439.02327 1.0828899e-08 3.8569899e-07 -1.8547071e-08 -3.3466522e-07 -439.02327 0 Loop time of 0.531049 on 1 procs for 851 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.022924506 -439.023272665 -439.023272665 Force two-norm initial, final = 0.792932 6.91887e-10 Force max component initial, final = 0.779671 4.74815e-10 Final line search alpha, max atom move = 1 4.74815e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39514 | 0.39514 | 0.39514 | 0.0 | 74.41 Neigh | 0.0419 | 0.0419 | 0.0419 | 0.0 | 7.89 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 4.35 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.07 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.19 Other | | 0.06953 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 99 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 : 539994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539994 -439.01554 -439.01554 170.30863 404.01965 90.511639 16.394601 -439.01554 0 540000 -439.01562 -439.01562 -29.076056 -78.850588 0.4327544 -8.8103337 -439.01562 0 540100 -439.01569 -439.01569 -0.73635986 -4.2869197 3.2742204 -1.1963803 -439.01569 0 540200 -439.01569 -439.01569 0.14936603 0.11797456 0.19002386 0.14009967 -439.01569 0 540300 -439.01569 -439.01569 -0.028743988 -0.037284727 -0.02757404 -0.021373198 -439.01569 0 540381 -439.01569 -439.01569 0.0051496428 0.005055558 0.0055753522 0.0048180183 -439.01569 0 Loop time of 0.223198 on 1 procs for 387 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 = -439.015536202 -439.015689747 -439.015689747 Force two-norm initial, final = 0.511098 1.19113e-05 Force max component initial, final = 0.497658 6.86915e-06 Final line search alpha, max atom move = 1 6.86915e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17307 | 0.17307 | 0.17307 | 0.0 | 77.54 Neigh | 0.011419 | 0.011419 | 0.011419 | 0.0 | 5.12 Comm | 0.0090866 | 0.0090866 | 0.0090866 | 0.0 | 4.07 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.06 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.18 Other | | 0.02909 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 540381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540381 -439.02112 -439.02112 -83.24979 -222.51842 94.935177 -122.16613 -439.02112 0 540400 -439.02157 -439.02157 -123.16377 -243.1435 -107.3773 -18.970524 -439.02157 0 540500 -439.02178 -439.02178 -5.966196 -7.5579729 -3.3313462 -7.0092688 -439.02178 0 540600 -439.02181 -439.02181 0.10114813 1.2262682 -8.8513515 7.9285277 -439.02181 0 540700 -439.02182 -439.02182 -1.686805 -0.90589828 -1.8737422 -2.2807746 -439.02182 0 540800 -439.02182 -439.02182 0.26647283 -12.101821 2.6207988 10.280441 -439.02182 0 540900 -439.02182 -439.02182 0.013473915 -0.0083114887 0.015480012 0.033253221 -439.02182 0 541000 -439.02182 -439.02182 0.0086226037 -0.004312574 0.022087931 0.0080924539 -439.02182 0 541040 -439.02182 -439.02182 0.0085971718 -0.0039380667 0.0063857349 0.023343847 -439.02182 0 Loop time of 0.475349 on 1 procs for 659 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 = -439.021121178 -439.021824761 -439.021824761 Force two-norm initial, final = 0.34036 3.10419e-05 Force max component initial, final = 0.27413 2.87579e-05 Final line search alpha, max atom move = 1 2.87579e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34807 | 0.34807 | 0.34807 | 0.0 | 73.22 Neigh | 0.056503 | 0.056503 | 0.056503 | 0.0 | 11.89 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 4.12 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.05 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.15 Other | | 0.05024 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 180 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 : 541040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541040 -439.0368 -439.0368 -271.89181 -724.80387 101.08804 -191.95961 -439.0368 0 541100 -439.03769 -439.03769 -6.5229183 -12.135926 -12.93119 5.4983616 -439.03769 0 541200 -439.03773 -439.03773 9.1035372 7.1269432 6.2993558 13.884313 -439.03773 0 541300 -439.03774 -439.03774 -0.071398785 -0.37474898 -0.29938594 0.45993857 -439.03774 0 541400 -439.03774 -439.03774 -0.006169615 -0.032825761 0.019627183 -0.0053102674 -439.03774 0 541500 -439.03774 -439.03774 0.00064894455 0.00083123081 0.0014867974 -0.00037119459 -439.03774 0 541600 -439.03774 -439.03774 -2.2614711e-07 -9.8513882e-06 6.0648297e-06 3.1081171e-06 -439.03774 0 541603 -439.03774 -439.03774 -4.4373701e-06 9.2856141e-07 -1.1014629e-05 -3.2260429e-06 -439.03774 0 Loop time of 0.55097 on 1 procs for 563 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 = -439.036797879 -439.037744078 -439.037744078 Force two-norm initial, final = 0.934297 1.67221e-08 Force max component initial, final = 0.892855 1.356e-08 Final line search alpha, max atom move = 1 1.356e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37424 | 0.37424 | 0.37424 | 0.0 | 67.92 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 20.62 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 3.19 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.05 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.0446 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 541603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541603 -439.04059 -439.04059 -165.1039 -669.08446 120.5087 53.26405 -439.04059 0 541700 -439.04132 -439.04132 -1.8956976 -8.8322663 -0.77157847 3.916752 -439.04132 0 541800 -439.04132 -439.04132 -2.9731368 -2.3794913 -3.9923604 -2.5475588 -439.04132 0 541900 -439.04133 -439.04133 0.22121491 0.099273289 0.3743435 0.19002794 -439.04133 0 542000 -439.04133 -439.04133 0.060095187 0.048621561 0.058271912 0.073392089 -439.04133 0 542100 -439.04133 -439.04133 0.0016707158 0.0013910326 0.0018933808 0.0017277341 -439.04133 0 542200 -439.04133 -439.04133 0.00013166955 -0.00014113432 0.00099591197 -0.000459769 -439.04133 0 542300 -439.04133 -439.04133 2.29281e-05 0.00011495078 0.00025409564 -0.00030026212 -439.04133 0 542400 -439.04133 -439.04133 2.4773256e-08 2.4392593e-08 3.3586172e-08 1.6341003e-08 -439.04133 0 542500 -439.04133 -439.04133 -1.4158743e-08 -9.8871372e-09 -8.5353795e-09 -2.4053712e-08 -439.04133 0 542564 -439.04133 -439.04133 -1.5150245e-09 -2.8295656e-09 2.4228151e-09 -4.138323e-09 -439.04133 0 Loop time of 0.526989 on 1 procs for 961 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 = -439.040594168 -439.041328417 -439.041328417 Force two-norm initial, final = 0.842823 7.0915e-12 Force max component initial, final = 0.82403 5.09527e-12 Final line search alpha, max atom move = 1 5.09527e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40916 | 0.40916 | 0.40916 | 0.0 | 77.64 Neigh | 0.02279 | 0.02279 | 0.02279 | 0.0 | 4.32 Comm | 0.02234 | 0.02234 | 0.02234 | 0.0 | 4.24 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.06 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.20 Other | | 0.07129 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 542564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542564 -439.01885 -439.01885 53.721687 -342.35034 128.07711 375.43829 -439.01885 0 542600 -439.02014 -439.02014 0.83773274 11.437304 -8.0751443 -0.84896179 -439.02014 0 542700 -439.02021 -439.02021 -2.4086922 1.0247123 -5.5904551 -2.6603337 -439.02021 0 542800 -439.02022 -439.02022 0.45667682 0.40052734 0.56044582 0.4090573 -439.02022 0 542900 -439.02022 -439.02022 -0.81279316 -1.2391446 -0.57056231 -0.62867261 -439.02022 0 543000 -439.02022 -439.02022 -0.32153217 -0.17177255 0.043679052 -0.83650302 -439.02022 0 543100 -439.02022 -439.02022 -0.049270351 -0.11279892 -0.042791047 0.0077789088 -439.02022 0 543200 -439.02022 -439.02022 -0.15377136 0.0078684956 -0.47002069 0.00083812218 -439.02022 0 543300 -439.02022 -439.02022 -0.016615107 -0.023265241 -0.03974784 0.013167761 -439.02022 0 543400 -439.02022 -439.02022 -0.0007902224 0.00152376 -0.0065249812 0.002630554 -439.02022 0 543500 -439.02022 -439.02022 -4.1961988e-05 -4.3042077e-05 -3.4716946e-05 -4.8126941e-05 -439.02022 0 543600 -439.02022 -439.02022 -1.1464552e-05 -1.676351e-05 -5.2186551e-06 -1.2411491e-05 -439.02022 0 543700 -439.02022 -439.02022 1.506648e-07 9.1058512e-08 1.9052446e-07 1.7041143e-07 -439.02022 0 543767 -439.02022 -439.02022 1.113397e-08 8.193017e-09 1.057157e-08 1.4637321e-08 -439.02022 0 Loop time of 0.687608 on 1 procs for 1203 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 = -439.018853204 -439.020216318 -439.020216318 Force two-norm initial, final = 0.658236 2.49534e-11 Force max component initial, final = 0.46234 1.80212e-11 Final line search alpha, max atom move = 1 1.80212e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54528 | 0.54528 | 0.54528 | 0.0 | 79.30 Neigh | 0.044929 | 0.044929 | 0.044929 | 0.0 | 6.53 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 3.37 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.05 Modify | 0.0051994 | 0.0051994 | 0.0051994 | 0.0 | 0.76 Other | | 0.06871 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 543767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543767 -438.97274 -438.97274 157.42201 -106.66721 35.547893 543.38533 -438.97274 0 543800 -438.97454 -438.97454 0.3930368 -1.5986859 -10.699002 13.476799 -438.97454 0 543900 -438.97472 -438.97472 1.1140964 0.33122997 0.24682422 2.7642349 -438.97472 0 544000 -438.97474 -438.97474 -1.3319221 -1.4893164 -2.8612564 0.35480656 -438.97474 0 544100 -438.97474 -438.97474 0.0085075135 0.11030562 -0.062613858 -0.022169224 -438.97474 0 544200 -438.97474 -438.97474 -0.028899607 -0.019000472 -0.032223323 -0.035475025 -438.97474 0 544300 -438.97474 -438.97474 -0.00031836425 -0.001946 0.00016736269 0.00082354459 -438.97474 0 544400 -438.97474 -438.97474 -1.7630208e-05 2.5562332e-05 -3.4639548e-05 -4.3813408e-05 -438.97474 0 544500 -438.97474 -438.97474 -3.2078171e-07 8.6853389e-07 2.0835497e-07 -2.039234e-06 -438.97474 0 544575 -438.97474 -438.97474 -5.9928573e-09 -3.7880956e-09 -1.7475579e-08 3.2851025e-09 -438.97474 0 Loop time of 0.373987 on 1 procs for 808 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 = -438.972735256 -438.974741954 -438.974741954 Force two-norm initial, final = 0.70378 3.18757e-11 Force max component initial, final = 0.669198 2.15236e-11 Final line search alpha, max atom move = 1 2.15236e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28374 | 0.28374 | 0.28374 | 0.0 | 75.87 Neigh | 0.031102 | 0.031102 | 0.031102 | 0.0 | 8.32 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 4.11 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.05 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.19 Other | | 0.04289 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 544575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544575 -438.90988 -438.90988 86.772983 -146.10382 -114.38366 520.80643 -438.90988 0 544600 -438.9114 -438.9114 27.469838 43.955153 13.441822 25.012539 -438.9114 0 544700 -438.91158 -438.91158 -8.7992868 -32.675662 -28.025006 34.302808 -438.91158 0 544800 -438.91162 -438.91162 5.9814071 7.6272928 3.0797191 7.2372095 -438.91162 0 544900 -438.91162 -438.91162 -0.065691003 -0.18979757 0.039668173 -0.046943611 -438.91162 0 545000 -438.91162 -438.91162 0.33824487 0.71574535 0.98481377 -0.6858245 -438.91162 0 545100 -438.91162 -438.91162 0.17956934 0.29760444 0.24490435 -0.0038007662 -438.91162 0 545200 -438.91162 -438.91162 0.28400669 0.022164248 0.35671229 0.47314354 -438.91162 0 545300 -438.91162 -438.91162 0.89379295 1.176025 0.61382955 0.8915243 -438.91162 0 545400 -438.91162 -438.91162 0.026389815 0.0075817322 0.04601126 0.025576454 -438.91162 0 545402 -438.91162 -438.91162 -0.015228531 0.027706543 -0.034997046 -0.038395088 -438.91162 0 Loop time of 0.489105 on 1 procs for 827 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 = -438.909881768 -438.911623422 -438.911623422 Force two-norm initial, final = 0.698264 7.62372e-05 Force max component initial, final = 0.641462 4.72766e-05 Final line search alpha, max atom move = 1 4.72766e-05 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3687 | 0.3687 | 0.3687 | 0.0 | 75.38 Neigh | 0.039487 | 0.039487 | 0.039487 | 0.0 | 8.07 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.72 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.07 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.15 Other | | 0.0617 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 545402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545402 -438.84114 -438.84114 -76.821675 -361.39807 -241.88588 372.81892 -438.84114 0 545500 -438.84201 -438.84201 -1.5641789 8.8261231 14.31679 -27.83545 -438.84201 0 545600 -438.84203 -438.84203 -0.41602387 -0.69964067 -0.91450986 0.36607892 -438.84203 0 545700 -438.84203 -438.84203 -0.91598978 -1.4368084 -1.1199198 -0.19124115 -438.84203 0 545800 -438.84203 -438.84203 -0.086741562 -0.09215313 -0.065117976 -0.10295358 -438.84203 0 545900 -438.84203 -438.84203 -0.0062778606 -0.0067261121 -0.013422338 0.0013148682 -438.84203 0 546000 -438.84203 -438.84203 -0.035537127 -0.059517767 0.060370321 -0.10746394 -438.84203 0 546100 -438.84203 -438.84203 -0.030186627 -0.0090829771 -0.10194097 0.020464072 -438.84203 0 546200 -438.84203 -438.84203 0.0039983421 0.0087710541 0.013628976 -0.010405004 -438.84203 0 546300 -438.84203 -438.84203 0.0049332425 0.0068276142 0.0048475485 0.0031245648 -438.84203 0 546400 -438.84203 -438.84203 0.00026510949 -0.0001530777 -0.00051347943 0.0014618856 -438.84203 0 546500 -438.84203 -438.84203 4.8789229e-06 6.5436907e-05 1.2868562e-05 -6.36687e-05 -438.84203 0 546600 -438.84203 -438.84203 1.0838816e-08 4.8046279e-08 -1.3919563e-08 -1.6102669e-09 -438.84203 0 546700 -438.84203 -438.84203 -7.563868e-09 -2.8585996e-09 7.6176458e-09 -2.745065e-08 -438.84203 0 546713 -438.84203 -438.84203 -1.6961231e-08 -1.4456408e-08 -2.4788088e-08 -1.1639196e-08 -438.84203 0 Loop time of 0.898349 on 1 procs for 1311 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 = -438.841135327 -438.842026858 -438.842026858 Force two-norm initial, final = 0.712952 3.82261e-11 Force max component initial, final = 0.459222 3.05356e-11 Final line search alpha, max atom move = 1 3.05356e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7135 | 0.7135 | 0.7135 | 0.0 | 79.42 Neigh | 0.059561 | 0.059561 | 0.059561 | 0.0 | 6.63 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 3.37 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.16 Other | | 0.09306 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 546713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546713 -438.7755 -438.7755 -141.09192 -448.2488 -262.03965 287.0127 -438.7755 0 546800 -438.77599 -438.77599 -16.467508 -8.4380077 -10.13149 -30.833025 -438.77599 0 546900 -438.776 -438.776 0.40242887 0.74293195 0.079430528 0.38492414 -438.776 0 547000 -438.776 -438.776 -0.36870007 0.13121703 -0.18383549 -1.0534818 -438.776 0 547100 -438.776 -438.776 0.13409032 0.13770204 0.13214919 0.13241972 -438.776 0 547200 -438.776 -438.776 -0.042084979 -0.072538527 0.011206905 -0.064923314 -438.776 0 547300 -438.776 -438.776 -0.089635254 -0.15465216 -0.088102336 -0.026151262 -438.776 0 547400 -438.776 -438.776 -0.041950991 -0.084065121 -0.09057273 0.048784877 -438.776 0 547500 -438.776 -438.776 0.00043443316 0.00381516 -0.0034205413 0.00090868079 -438.776 0 547600 -438.776 -438.776 0.00012438044 -7.2706749e-05 0.00021744054 0.00022840752 -438.776 0 547700 -438.776 -438.776 5.7369113e-06 6.4465517e-06 5.3432547e-06 5.4209275e-06 -438.776 0 547770 -438.776 -438.776 -1.1040699e-08 -9.7655595e-09 -1.1474692e-08 -1.1881844e-08 -438.776 0 Loop time of 0.681791 on 1 procs for 1057 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 = -438.775500515 -438.775997842 -438.775997842 Force two-norm initial, final = 0.733986 3.93176e-11 Force max component initial, final = 0.552117 1.46293e-11 Final line search alpha, max atom move = 1 1.46293e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55668 | 0.55668 | 0.55668 | 0.0 | 81.65 Neigh | 0.025629 | 0.025629 | 0.025629 | 0.0 | 3.76 Comm | 0.024147 | 0.024147 | 0.024147 | 0.0 | 3.54 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.06 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.17 Other | | 0.07375 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 547770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547770 -438.71849 -438.71849 -110.10652 -386.03864 -210.15058 265.86966 -438.71849 0 547800 -438.71884 -438.71884 -19.554659 -4.4697276 -6.1723018 -48.021949 -438.71884 0 547900 -438.71888 -438.71888 -1.6823371 -1.7780061 -2.2789592 -0.99004613 -438.71888 0 548000 -438.71888 -438.71888 -1.4717354 -1.3774803 -3.3810133 0.3432875 -438.71888 0 548100 -438.71888 -438.71888 0.07405435 -0.085450795 0.20188119 0.10573266 -438.71888 0 548200 -438.71888 -438.71888 0.014499882 0.017602604 0.01834505 0.0075519917 -438.71888 0 548300 -438.71888 -438.71888 -8.2620319e-05 0.00055470478 -0.00045547193 -0.00034709381 -438.71888 0 548400 -438.71888 -438.71888 -2.7550723e-07 7.5833115e-06 -1.0636153e-05 2.2263195e-06 -438.71888 0 548500 -438.71888 -438.71888 -2.9019031e-08 3.1946939e-07 -2.6589015e-07 -1.4063634e-07 -438.71888 0 548514 -438.71888 -438.71888 -4.8152642e-09 -1.7867947e-08 -2.0851823e-08 2.4273978e-08 -438.71888 0 Loop time of 0.507387 on 1 procs for 744 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 = -438.718486094 -438.718881899 -438.718881899 Force two-norm initial, final = 0.635859 8.64183e-11 Force max component initial, final = 0.475459 3.2617e-11 Final line search alpha, max atom move = 1 3.2617e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3938 | 0.3938 | 0.3938 | 0.0 | 77.61 Neigh | 0.042704 | 0.042704 | 0.042704 | 0.0 | 8.42 Comm | 0.01823 | 0.01823 | 0.01823 | 0.0 | 3.59 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.05 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.16 Other | | 0.0516 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 548514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548514 -438.67249 -438.67249 -66.579333 -288.94945 -148.87216 238.08362 -438.67249 0 548600 -438.67278 -438.67278 -0.030963433 -1.9186039 1.6420579 0.18365575 -438.67278 0 548700 -438.67279 -438.67279 -0.71771281 -0.5160575 -0.57519188 -1.0618891 -438.67279 0 548800 -438.67279 -438.67279 -0.67153203 -0.55346938 -1.005553 -0.45557368 -438.67279 0 548900 -438.67279 -438.67279 0.00090558285 0.0051126172 0.0033909126 -0.0057867812 -438.67279 0 549000 -438.67279 -438.67279 0.0020501381 0.002105895 0.0096016657 -0.0055571464 -438.67279 0 549100 -438.67279 -438.67279 -0.0017893764 -0.0040521315 -0.0049805437 0.0036645461 -438.67279 0 549139 -438.67279 -438.67279 -0.00086504378 -0.017048965 0.0042604085 0.010193425 -438.67279 0 Loop time of 0.342742 on 1 procs for 625 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 = -438.672491874 -438.672791186 -438.672791186 Force two-norm initial, final = 0.499622 2.63556e-05 Force max component initial, final = 0.355862 2.10008e-05 Final line search alpha, max atom move = 1 2.10008e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25444 | 0.25444 | 0.25444 | 0.0 | 74.24 Neigh | 0.030464 | 0.030464 | 0.030464 | 0.0 | 8.89 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 4.43 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.07 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.18 Other | | 0.04179 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 110 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 : 549139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549139 -438.63976 -438.63976 -25.651377 -183.39063 -85.964548 192.40105 -438.63976 0 549200 -438.63994 -438.63994 0.85508202 2.2003844 -0.51237458 0.87723628 -438.63994 0 549300 -438.63995 -438.63995 3.8638686 -0.40887426 9.5107707 2.4897093 -438.63995 0 549400 -438.63995 -438.63995 -0.2045849 -0.4704111 0.28050479 -0.42384839 -438.63995 0 549500 -438.63995 -438.63995 0.18881032 0.1526264 0.23359135 0.1802132 -438.63995 0 549588 -438.63995 -438.63995 -0.0023611123 -0.0040207828 -0.0028107025 -0.00025185162 -438.63995 0 Loop time of 0.447899 on 1 procs for 449 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 = -438.639757552 -438.639948287 -438.639948287 Force two-norm initial, final = 0.3475 9.53443e-06 Force max component initial, final = 0.23695 4.9524e-06 Final line search alpha, max atom move = 1 4.9524e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37781 | 0.37781 | 0.37781 | 0.0 | 84.35 Neigh | 0.018994 | 0.018994 | 0.018994 | 0.0 | 4.24 Comm | 0.010177 | 0.010177 | 0.010177 | 0.0 | 2.27 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.10 Other | | 0.04033 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 549588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549588 -438.6223 -438.6223 -1.0662143 -85.788451 -33.629794 116.2196 -438.6223 0 549600 -438.62236 -438.62236 -23.289883 -39.410903 0.28779076 -30.746538 -438.62236 0 549700 -438.62238 -438.62238 0.52570284 2.1710293 -0.27549163 -0.3184291 -438.62238 0 549800 -438.62238 -438.62238 1.2798742 1.2403882 0.95518693 1.6440475 -438.62238 0 549900 -438.62238 -438.62238 0.30500629 0.23820522 0.32044566 0.356368 -438.62238 0 550000 -438.62238 -438.62238 0.021191083 0.017563806 0.010796415 0.035213029 -438.62238 0 550100 -438.62238 -438.62238 0.016739646 0.027210658 0.0069949091 0.016013371 -438.62238 0 550137 -438.62238 -438.62238 -0.023771322 -0.032260583 -0.021434787 -0.017618596 -438.62238 0 Loop time of 0.419321 on 1 procs for 549 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 = -438.622296348 -438.622379321 -438.622379321 Force two-norm initial, final = 0.18573 5.59153e-05 Force max component initial, final = 0.143129 3.9733e-05 Final line search alpha, max atom move = 1 3.9733e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32911 | 0.32911 | 0.32911 | 0.0 | 78.49 Neigh | 0.012636 | 0.012636 | 0.012636 | 0.0 | 3.01 Comm | 0.011367 | 0.011367 | 0.011367 | 0.0 | 2.71 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.05 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.0655 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 550137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550137 -438.62108 -438.62108 0.62143882 -5.7548438 -1.6638646 9.2830248 -438.62108 0 550200 -438.6211 -438.6211 -3.8037038 -0.029131777 -8.444739 -2.9372405 -438.6211 0 550300 -438.6211 -438.6211 -0.076890689 -0.17169706 -0.16990837 0.11093336 -438.6211 0 550400 -438.6211 -438.6211 0.18210371 0.058411085 0.3810025 0.10689756 -438.6211 0 550500 -438.6211 -438.6211 0.00036575802 0.0036186325 0.00028920803 -0.0028105664 -438.6211 0 550600 -438.6211 -438.6211 -4.9192344e-07 -8.1640237e-06 4.638e-06 2.0502534e-06 -438.6211 0 550700 -438.6211 -438.6211 -5.4552813e-08 -3.0395381e-07 1.4777097e-07 -7.4755979e-09 -438.6211 0 550800 -438.6211 -438.6211 -3.0387426e-08 -1.0780691e-08 -5.0732655e-08 -2.9648931e-08 -438.6211 0 550838 -438.6211 -438.6211 -3.5121976e-09 -6.0920169e-09 -2.486388e-09 -1.958188e-09 -438.6211 0 Loop time of 0.342167 on 1 procs for 701 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 = -438.621076774 -438.621096861 -438.621096861 Force two-norm initial, final = 0.0218749 9.49297e-12 Force max component initial, final = 0.0114325 7.50263e-12 Final line search alpha, max atom move = 1 7.50263e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27204 | 0.27204 | 0.27204 | 0.0 | 79.50 Neigh | 0.0090771 | 0.0090771 | 0.0090771 | 0.0 | 2.65 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 4.26 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.09 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.22 Other | | 0.04544 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 550838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550838 -438.63608 -438.63608 -0.56598906 71.587605 26.356089 -99.641661 -438.63608 0 550900 -438.63615 -438.63615 -4.7071007 -2.8802367 -0.7997635 -10.441302 -438.63615 0 551000 -438.63615 -438.63615 0.24891158 0.23634875 0.24286612 0.26751987 -438.63615 0 551100 -438.63615 -438.63615 0.60232041 -0.56141557 0.46536982 1.903007 -438.63615 0 551200 -438.63615 -438.63615 0.012294495 0.10200992 -0.032974803 -0.03215163 -438.63615 0 551300 -438.63615 -438.63615 0.00047873518 -0.0013782543 0.0010472166 0.0017672433 -438.63615 0 551400 -438.63615 -438.63615 0.00019429917 0.00039363092 0.00015539058 3.3876024e-05 -438.63615 0 551482 -438.63615 -438.63615 1.8712222e-05 -3.2147605e-06 -0.00021134827 0.0002706997 -438.63615 0 Loop time of 0.593504 on 1 procs for 644 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 = -438.63608225 -438.636149859 -438.636149859 Force two-norm initial, final = 0.15745 4.9039e-07 Force max component initial, final = 0.122713 3.334e-07 Final line search alpha, max atom move = 1 3.334e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46886 | 0.46886 | 0.46886 | 0.0 | 79.00 Neigh | 0.027233 | 0.027233 | 0.027233 | 0.0 | 4.59 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 2.19 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.04 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.08357 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 551482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551482 -438.66655 -438.66655 21.882026 166.34439 76.312867 -177.01118 -438.66655 0 551500 -438.66668 -438.66668 -17.583461 -31.020386 -26.922315 5.1923166 -438.66668 0 551600 -438.66672 -438.66672 2.8605361 2.957722 7.4701948 -1.8463086 -438.66672 0 551700 -438.66672 -438.66672 -0.38949346 -0.30001422 -0.11314952 -0.75531663 -438.66672 0 551800 -438.66672 -438.66672 -0.48283432 -0.42944839 -0.28489221 -0.73416236 -438.66672 0 551883 -438.66672 -438.66672 -0.072661886 -0.13596232 -0.1144743 0.032450966 -438.66672 0 Loop time of 0.194093 on 1 procs for 401 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 = -438.666554609 -438.666721182 -438.666721182 Force two-norm initial, final = 0.316777 0.000229585 Force max component initial, final = 0.217996 0.000167422 Final line search alpha, max atom move = 1 0.000167422 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14912 | 0.14912 | 0.14912 | 0.0 | 76.83 Neigh | 0.013824 | 0.013824 | 0.013824 | 0.0 | 7.12 Comm | 0.00811 | 0.00811 | 0.00811 | 0.0 | 4.18 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.08 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.18 Other | | 0.02252 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 551883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551883 -438.71063 -438.71063 63.912324 270.64822 139.4855 -218.39675 -438.71063 0 551900 -438.71085 -438.71085 -27.269111 -16.748445 -37.202978 -27.855911 -438.71085 0 552000 -438.71089 -438.71089 -1.9087426 -1.5083915 -1.3894154 -2.8284208 -438.71089 0 552100 -438.71089 -438.71089 0.39864245 0.44516635 0.72797665 0.02278435 -438.71089 0 552200 -438.71089 -438.71089 0.086404928 0.058147823 0.11271033 0.088356627 -438.71089 0 552300 -438.71089 -438.71089 -0.00055406199 -0.0013516685 -2.1763675e-05 -0.00028875382 -438.71089 0 552400 -438.71089 -438.71089 -2.7802592e-06 -3.8024646e-06 -8.0271402e-07 -3.7355991e-06 -438.71089 0 552500 -438.71089 -438.71089 2.5010101e-08 3.0590191e-08 2.4689221e-08 1.975089e-08 -438.71089 0 552600 -438.71089 -438.71089 2.9536711e-09 2.1611777e-09 -8.9813698e-09 1.5681205e-08 -438.71089 0 552700 -438.71089 -438.71089 -8.9270781e-10 7.2011354e-10 -1.0368147e-09 -2.3614222e-09 -438.71089 0 552724 -438.71089 -438.71089 2.364993e-09 4.1479752e-09 6.6298439e-10 2.2840193e-09 -438.71089 0 Loop time of 0.53845 on 1 procs for 841 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 = -438.710628069 -438.710889863 -438.710889863 Force two-norm initial, final = 0.464546 6.04657e-12 Force max component initial, final = 0.333314 5.10753e-12 Final line search alpha, max atom move = 1 5.10753e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43346 | 0.43346 | 0.43346 | 0.0 | 80.50 Neigh | 0.02143 | 0.02143 | 0.02143 | 0.0 | 3.98 Comm | 0.03016 | 0.03016 | 0.03016 | 0.0 | 5.60 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.06 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.16 Other | | 0.05224 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 552724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552724 -438.76602 -438.76602 109.96442 369.0354 201.30678 -240.44892 -438.76602 0 552800 -438.76636 -438.76636 5.3075569 4.6443499 4.5095448 6.7687759 -438.76636 0 552900 -438.76637 -438.76637 -0.029093694 0.046895939 0.010940488 -0.14511751 -438.76637 0 553000 -438.76637 -438.76637 -0.069358831 -0.020377152 -0.090248024 -0.097451318 -438.76637 0 553100 -438.76637 -438.76637 -0.0015194725 0.061265673 0.035065041 -0.10088913 -438.76637 0 553200 -438.76637 -438.76637 6.6562651e-05 0.00015916593 -0.00013308755 0.00017360957 -438.76637 0 553300 -438.76637 -438.76637 3.524094e-06 3.6497095e-06 4.8376651e-06 2.0849076e-06 -438.76637 0 553400 -438.76637 -438.76637 3.0892415e-09 -1.3534555e-08 -1.7922261e-08 4.072454e-08 -438.76637 0 553446 -438.76637 -438.76637 2.3143233e-08 2.4690542e-08 4.7531717e-08 -2.7925587e-09 -438.76637 0 Loop time of 0.607861 on 1 procs for 722 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 = -438.766024426 -438.766366062 -438.766366062 Force two-norm initial, final = 0.599173 6.85584e-11 Force max component initial, final = 0.454492 5.85382e-11 Final line search alpha, max atom move = 1 5.85382e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49679 | 0.49679 | 0.49679 | 0.0 | 81.73 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.06 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 2.36 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.04 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.12 Other | | 0.08328 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 553446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553446 -438.83071 -438.83071 150.34058 441.27569 257.81207 -248.06603 -438.83071 0 553500 -438.83109 -438.83109 6.0789343 10.49188 1.2174577 6.5274656 -438.83109 0 553600 -438.8311 -438.8311 5.0031975 2.6432626 10.593835 1.7724947 -438.8311 0 553700 -438.83111 -438.83111 -0.026601546 0.63770171 -1.0195992 0.30209282 -438.83111 0 553800 -438.83111 -438.83111 -0.38014426 -0.13065173 -0.55383897 -0.45594208 -438.83111 0 553900 -438.83111 -438.83111 2.2390826e-05 -0.00027727068 0.00035060195 -6.1587849e-06 -438.83111 0 554000 -438.83111 -438.83111 4.7615764e-05 4.3632374e-05 5.31474e-05 4.6067519e-05 -438.83111 0 554082 -438.83111 -438.83111 -2.1131956e-07 -2.6926547e-07 -2.7671057e-07 -8.7982646e-08 -438.83111 0 Loop time of 0.329834 on 1 procs for 636 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 = -438.830706483 -438.831105961 -438.831105961 Force two-norm initial, final = 0.702162 4.97592e-10 Force max component initial, final = 0.543489 3.40806e-10 Final line search alpha, max atom move = 1 3.40806e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25201 | 0.25201 | 0.25201 | 0.0 | 76.41 Neigh | 0.018937 | 0.018937 | 0.018937 | 0.0 | 5.74 Comm | 0.014034 | 0.014034 | 0.014034 | 0.0 | 4.25 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.07 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.22 Other | | 0.04391 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 554082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554082 -438.89972 -438.89972 96.093584 364.55389 242.18501 -318.45814 -438.89972 0 554100 -438.90029 -438.90029 -18.592182 -4.8956227 -8.1825782 -42.698345 -438.90029 0 554200 -438.9004 -438.9004 1.2482821 -1.4616294 -1.662686 6.8691617 -438.9004 0 554300 -438.9004 -438.9004 -0.085515586 -0.41953589 -0.26649542 0.42948455 -438.9004 0 554400 -438.9004 -438.9004 -0.067226418 -0.21817553 -0.013974813 0.030471092 -438.9004 0 554500 -438.9004 -438.9004 -0.02625524 0.032539463 -0.099898223 -0.011406961 -438.9004 0 554600 -438.9004 -438.9004 -0.003802383 0.00026756524 -0.0098798321 -0.0017948822 -438.9004 0 554700 -438.9004 -438.9004 -0.0068077411 -0.0021670327 -0.0096789918 -0.0085771988 -438.9004 0 554800 -438.9004 -438.9004 2.7198878e-05 -0.00022665025 -0.00024033596 0.00054858285 -438.9004 0 554900 -438.9004 -438.9004 -3.497513e-07 9.4158084e-07 -1.1818632e-06 -8.0897152e-07 -438.9004 0 555000 -438.9004 -438.9004 1.0406063e-07 1.8154494e-07 6.0135681e-08 7.0501263e-08 -438.9004 0 555081 -438.9004 -438.9004 -3.5419891e-09 -7.4883485e-09 -5.8352291e-09 2.6976103e-09 -438.9004 0 Loop time of 0.695108 on 1 procs for 999 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 = -438.899718873 -438.90040247 -438.90040247 Force two-norm initial, final = 0.672281 1.22962e-11 Force max component initial, final = 0.44903 9.22154e-12 Final line search alpha, max atom move = 1 9.22154e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53315 | 0.53315 | 0.53315 | 0.0 | 76.70 Neigh | 0.029008 | 0.029008 | 0.029008 | 0.0 | 4.17 Comm | 0.039576 | 0.039576 | 0.039576 | 0.0 | 5.69 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.04 Modify | 0.0093746 | 0.0093746 | 0.0093746 | 0.0 | 1.35 Other | | 0.0837 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 555081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555081 -438.96343 -438.96343 -56.63543 136.21864 141.69986 -447.82478 -438.96343 0 555100 -438.96462 -438.96462 -11.542223 -15.56083 -14.682051 -4.3837883 -438.96462 0 555200 -438.96475 -438.96475 -3.5660624 -1.8731468 3.0483272 -11.873368 -438.96475 0 555300 -438.96476 -438.96476 -0.6538219 -0.72906564 1.2061678 -2.4385679 -438.96476 0 555400 -438.96477 -438.96477 0.21032318 0.030632492 0.44887335 0.15146371 -438.96477 0 555500 -438.96477 -438.96477 0.10526226 0.087488084 0.20174924 0.026549451 -438.96477 0 555600 -438.96477 -438.96477 -0.061820292 -0.069150668 -0.068599681 -0.047710527 -438.96477 0 555700 -438.96477 -438.96477 0.00022961612 0.00032600642 0.00022706289 0.00013577906 -438.96477 0 555800 -438.96477 -438.96477 -4.6555252e-06 -9.5984959e-05 2.7185802e-05 5.4832581e-05 -438.96477 0 555900 -438.96477 -438.96477 3.1443685e-10 -1.3060971e-08 1.6803712e-09 1.232391e-08 -438.96477 0 555932 -438.96477 -438.96477 -3.0484766e-09 -1.3511554e-09 -5.18472e-09 -2.6095545e-09 -438.96477 0 Loop time of 0.55505 on 1 procs for 851 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 = -438.963433253 -438.96476517 -438.96476517 Force two-norm initial, final = 0.616264 8.66732e-12 Force max component initial, final = 0.551623 6.38546e-12 Final line search alpha, max atom move = 1 6.38546e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42155 | 0.42155 | 0.42155 | 0.0 | 75.95 Neigh | 0.044516 | 0.044516 | 0.044516 | 0.0 | 8.02 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 6.03 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.04 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.14 Other | | 0.0545 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 132 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 : 555932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555932 -439.01114 -439.01114 -128.80423 76.212914 18.897445 -481.52305 -439.01114 0 556000 -439.01266 -439.01266 -37.133214 -22.186766 -54.608894 -34.603982 -439.01266 0 556100 -439.01275 -439.01275 -0.73340223 -1.047624 -1.5851218 0.43253916 -439.01275 0 556200 -439.01276 -439.01276 -0.55840981 -0.4597986 -0.86046804 -0.35496279 -439.01276 0 556300 -439.01276 -439.01276 0.00083556149 0.06278235 -0.1131268 0.052851139 -439.01276 0 556400 -439.01276 -439.01276 -0.0099870515 -0.0040664515 -0.021034392 -0.0048603111 -439.01276 0 556500 -439.01276 -439.01276 0.0013401992 -0.0038433776 0.00026566501 0.0075983101 -439.01276 0 556600 -439.01276 -439.01276 -0.00012582345 -5.7295453e-05 -0.0007201798 0.0004000049 -439.01276 0 556700 -439.01276 -439.01276 -2.4649407e-10 -1.087906e-06 8.4736044e-07 2.3980603e-07 -439.01276 0 556800 -439.01276 -439.01276 -2.1939933e-09 -1.7713164e-09 1.0786551e-09 -5.8893187e-09 -439.01276 0 556818 -439.01276 -439.01276 -1.4994175e-09 -5.737146e-09 6.515416e-10 5.8735201e-10 -439.01276 0 Loop time of 0.591943 on 1 procs for 886 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 = -439.01113975 -439.012756277 -439.012756277 Force two-norm initial, final = 0.617308 1.20132e-11 Force max component initial, final = 0.593107 7.06457e-12 Final line search alpha, max atom move = 1 7.06457e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43446 | 0.43446 | 0.43446 | 0.0 | 73.39 Neigh | 0.04669 | 0.04669 | 0.04669 | 0.0 | 7.89 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 4.48 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.05 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.16 Other | | 0.08305 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 148 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 : 556818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556818 -439.03613 -439.03613 -43.411557 299.69352 -71.47325 -358.45495 -439.03613 0 556900 -439.03725 -439.03725 -7.371929 -7.7657707 -7.083845 -7.2661713 -439.03725 0 557000 -439.03727 -439.03727 0.34143115 0.6416449 0.12207209 0.26057647 -439.03727 0 557100 -439.03727 -439.03727 -0.3633644 0.27459926 -0.98176937 -0.38292308 -439.03727 0 557200 -439.03727 -439.03727 -2.1858777 -1.4337352 -2.9980683 -2.1258297 -439.03727 0 557300 -439.03727 -439.03727 -0.0016362231 0.0031050326 -0.0027124114 -0.0053012904 -439.03727 0 557400 -439.03727 -439.03727 0.012291112 0.0093599292 0.013660634 0.013852772 -439.03727 0 557466 -439.03727 -439.03727 0.0046661038 0.0050972154 0.0030037042 0.0058973918 -439.03727 0 Loop time of 0.301893 on 1 procs for 648 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 = -439.036128497 -439.037271143 -439.037271143 Force two-norm initial, final = 0.592091 1.03147e-05 Force max component initial, final = 0.441478 7.26484e-06 Final line search alpha, max atom move = 1 7.26484e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2316 | 0.2316 | 0.2316 | 0.0 | 76.72 Neigh | 0.018954 | 0.018954 | 0.018954 | 0.0 | 6.28 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 4.25 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.07 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.20 Other | | 0.03771 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 557466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557466 -439.0367 -439.0367 139.69577 637.79834 -96.875564 -121.83548 -439.0367 0 557500 -439.03726 -439.03726 -3.4355004 -6.9573006 -6.5343519 3.1851513 -439.03726 0 557600 -439.03729 -439.03729 -10.595012 5.6513543 -16.335792 -21.100599 -439.03729 0 557700 -439.0373 -439.0373 2.2215988 3.3657396 3.4867173 -0.1876604 -439.0373 0 557800 -439.0373 -439.0373 -3.8918045 -3.4998679 -6.0052879 -2.1702577 -439.0373 0 557900 -439.0373 -439.0373 0.12856763 0.90003657 0.42065919 -0.93499288 -439.0373 0 558000 -439.0373 -439.0373 -0.0097746359 -0.024656369 -0.031006456 0.026338917 -439.0373 0 558100 -439.0373 -439.0373 0.00057076151 0.0050677157 0.00014179466 -0.0034972258 -439.0373 0 558200 -439.0373 -439.0373 0.0018998475 0.0018625774 0.0014654068 0.0023715584 -439.0373 0 558300 -439.0373 -439.0373 2.0264795e-09 5.1814874e-09 2.7130523e-08 -2.6232572e-08 -439.0373 0 558316 -439.0373 -439.0373 -4.2579881e-09 -1.3926502e-08 -4.8201214e-09 5.9726587e-09 -439.0373 0 Loop time of 0.855301 on 1 procs for 850 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.036696067 -439.03730428 -439.03730428 Force two-norm initial, final = 0.810389 8.39911e-11 Force max component initial, final = 0.785474 2.1393e-11 Final line search alpha, max atom move = 1 2.1393e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58951 | 0.58951 | 0.58951 | 0.0 | 68.92 Neigh | 0.094489 | 0.094489 | 0.094489 | 0.0 | 11.05 Comm | 0.051901 | 0.051901 | 0.051901 | 0.0 | 6.07 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.04 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.11 Other | | 0.1181 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 558316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558316 -439.0221 -439.0221 216.21909 683.81193 -97.803446 62.648782 -439.0221 0 558400 -439.02268 -439.02268 -12.540577 -10.979052 -13.029793 -13.612887 -439.02268 0 558500 -439.02269 -439.02269 7.9492924 20.163777 10.532963 -6.8488626 -439.02269 0 558600 -439.0227 -439.0227 0.47869887 0.79691272 0.48530492 0.15387897 -439.0227 0 558700 -439.0227 -439.0227 -0.088014743 -0.15612196 -0.33587349 0.22795123 -439.0227 0 558800 -439.0227 -439.0227 0.018775675 0.024345919 0.015873567 0.016107538 -439.0227 0 558900 -439.0227 -439.0227 0.0024201691 -0.0047352298 0.0059265142 0.0060692228 -439.0227 0 559000 -439.0227 -439.0227 0.0041827495 -0.0077022225 0.0056186312 0.01463184 -439.0227 0 559100 -439.0227 -439.0227 2.0611862e-05 0.0008913998 -0.00033741464 -0.00049214958 -439.0227 0 559200 -439.0227 -439.0227 4.5973819e-06 3.4483397e-06 5.0039916e-06 5.3398144e-06 -439.0227 0 559300 -439.0227 -439.0227 5.5937873e-08 7.1627413e-08 5.1122407e-08 4.50638e-08 -439.0227 0 559400 -439.0227 -439.0227 1.0693211e-08 1.3892108e-08 1.1620651e-08 6.5668742e-09 -439.0227 0 559490 -439.0227 -439.0227 -2.1979354e-09 -5.7363408e-10 -2.7018034e-09 -3.3183688e-09 -439.0227 0 Loop time of 1.15486 on 1 procs for 1174 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 = -439.022096833 -439.022695793 -439.022695793 Force two-norm initial, final = 0.855289 5.50392e-12 Force max component initial, final = 0.842202 4.08818e-12 Final line search alpha, max atom move = 1 4.08818e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8992 | 0.8992 | 0.8992 | 0.0 | 77.86 Neigh | 0.036658 | 0.036658 | 0.036658 | 0.0 | 3.17 Comm | 0.026364 | 0.026364 | 0.026364 | 0.0 | 2.28 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.03 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.11 Other | | 0.191 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 559490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559490 -439.01456 -439.01456 56.459929 261.95715 -104.51606 11.938691 -439.01456 0 559500 -439.01488 -439.01488 7.6683942 28.617774 1.4955445 -7.1081358 -439.01488 0 559600 -439.01502 -439.01502 8.6470811 5.6699581 15.358971 4.9123143 -439.01502 0 559700 -439.01504 -439.01504 8.0593913 5.5027769 7.8106275 10.86477 -439.01504 0 559800 -439.01505 -439.01505 -0.73710934 -0.19192604 -1.1308895 -0.8885125 -439.01505 0 559900 -439.01505 -439.01505 -0.15371652 -0.68517428 0.54061494 -0.31659024 -439.01505 0 560000 -439.01505 -439.01505 0.092045315 0.19155185 0.032597887 0.05198621 -439.01505 0 560100 -439.01505 -439.01505 0.13117999 0.13999986 0.23474391 0.018796186 -439.01505 0 560200 -439.01505 -439.01505 -0.47680423 -0.71402851 -0.066983395 -0.64940079 -439.01505 0 560300 -439.01505 -439.01505 0.11015409 -0.018701646 0.16502126 0.18414266 -439.01505 0 560400 -439.01505 -439.01505 -0.024236043 -0.02297889 -0.043374983 -0.0063542573 -439.01505 0 560500 -439.01505 -439.01505 -0.00069620522 0.00060402773 -0.0026055878 -8.7055561e-05 -439.01505 0 560600 -439.01505 -439.01505 -4.7472205e-05 -4.6898866e-05 -4.3652087e-05 -5.1865661e-05 -439.01505 0 560700 -439.01505 -439.01505 7.9391868e-08 8.2899898e-08 1.104361e-07 4.4839608e-08 -439.01505 0 560800 -439.01505 -439.01505 -9.8905709e-09 -5.3580363e-09 -1.3368593e-08 -1.0945083e-08 -439.01505 0 560900 -439.01505 -439.01505 3.2299547e-09 5.7100066e-09 4.8444435e-09 -8.6458589e-10 -439.01505 0 560943 -439.01505 -439.01505 -7.6939316e-10 -1.1329416e-09 8.7818835e-10 -2.0534262e-09 -439.01505 0 Loop time of 0.781506 on 1 procs for 1453 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 = -439.014563384 -439.015054577 -439.015054577 Force two-norm initial, final = 0.351148 3.51772e-12 Force max component initial, final = 0.322699 2.52982e-12 Final line search alpha, max atom move = 1 2.52982e-12 Iterations, force evaluations = 1453 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5936 | 0.5936 | 0.5936 | 0.0 | 75.96 Neigh | 0.049643 | 0.049643 | 0.049643 | 0.0 | 6.35 Comm | 0.034406 | 0.034406 | 0.034406 | 0.0 | 4.40 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.06 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.20 Other | | 0.1018 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 560943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560943 -439.02215 -439.02215 -187.64901 -340.32828 -105.97416 -116.64459 -439.02215 0 561000 -439.02236 -439.02236 1.5293318 16.721493 -8.6807206 -3.4527775 -439.02236 0 561100 -439.02237 -439.02237 -3.1831789 -1.7681282 -1.0879619 -6.6934466 -439.02237 0 561200 -439.02237 -439.02237 0.24812565 -0.45094115 0.24039944 0.95491866 -439.02237 0 561300 -439.02237 -439.02237 0.0010871574 0.028685058 -0.019998971 -0.0054246152 -439.02237 0 561400 -439.02237 -439.02237 0.010734065 0.0066629463 0.012690532 0.012848716 -439.02237 0 561500 -439.02237 -439.02237 0.00026154654 -0.0010320812 0.00071150317 0.0011052176 -439.02237 0 561600 -439.02237 -439.02237 2.4794923e-05 1.924137e-05 3.1486406e-05 2.3656995e-05 -439.02237 0 561658 -439.02237 -439.02237 6.3460557e-06 -5.9143496e-07 1.1827873e-05 7.8017286e-06 -439.02237 0 Loop time of 0.396595 on 1 procs for 715 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 = -439.022154599 -439.022366167 -439.022366167 Force two-norm initial, final = 0.463912 1.82135e-08 Force max component initial, final = 0.419275 1.45688e-08 Final line search alpha, max atom move = 1 1.45688e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30709 | 0.30709 | 0.30709 | 0.0 | 77.43 Neigh | 0.018775 | 0.018775 | 0.018775 | 0.0 | 4.73 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 4.19 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.06 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.20 Other | | 0.05307 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 561658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561658 -439.02418 -439.02418 -265.37436 -662.42287 -87.52164 -46.17856 -439.02418 0 561700 -439.02459 -439.02459 -5.9674055 -15.069809 -9.8718244 7.039417 -439.02459 0 561800 -439.02461 -439.02461 0.013471803 -0.15751224 -0.5163796 0.71430726 -439.02461 0 561900 -439.02462 -439.02462 -0.88502044 -1.3475841 0.2028693 -1.5103465 -439.02462 0 562000 -439.02462 -439.02462 -0.40725849 -0.19861523 -0.55650007 -0.46666017 -439.02462 0 562100 -439.02462 -439.02462 0.034372132 0.070694709 0.02068671 0.011734977 -439.02462 0 562200 -439.02462 -439.02462 0.03272321 0.043669221 0.0019829557 0.052517453 -439.02462 0 562300 -439.02462 -439.02462 0.018975192 -0.0049408304 0.014708527 0.04715788 -439.02462 0 562400 -439.02462 -439.02462 0.0010113221 0.00025227293 -0.0060431638 0.0088248573 -439.02462 0 562500 -439.02462 -439.02462 0.0020056077 0.0025209089 0.0027739366 0.00072197752 -439.02462 0 562600 -439.02462 -439.02462 0.0001242772 0.00011123788 9.8048873e-05 0.00016354486 -439.02462 0 562700 -439.02462 -439.02462 2.1918539e-06 5.5034553e-06 1.0438018e-05 -9.365912e-06 -439.02462 0 562701 -439.02462 -439.02462 -6.6653711e-06 -5.9002068e-06 -5.3003604e-06 -8.7955459e-06 -439.02462 0 Loop time of 0.7133 on 1 procs for 1043 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 = -439.024181584 -439.024618446 -439.024618446 Force two-norm initial, final = 0.82653 1.48871e-08 Force max component initial, final = 0.815972 1.08307e-08 Final line search alpha, max atom move = 1 1.08307e-08 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52924 | 0.52924 | 0.52924 | 0.0 | 74.20 Neigh | 0.027968 | 0.027968 | 0.027968 | 0.0 | 3.92 Comm | 0.041938 | 0.041938 | 0.041938 | 0.0 | 5.88 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.06 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.18 Other | | 0.1124 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 92 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 : 562701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562701 -438.99968 -438.99968 -121.7178 -525.7472 -75.20663 235.80043 -438.99968 0 562800 -439.00045 -439.00045 -21.680532 -23.655859 -7.883183 -33.502555 -439.00045 0 562900 -439.00046 -439.00046 5.5354486 0.45804708 17.268283 -1.1199842 -439.00046 0 563000 -439.00046 -439.00046 -0.044514439 -0.22525456 -0.11444614 0.20615739 -439.00046 0 563100 -439.00046 -439.00046 0.059600726 0.047296429 0.076011622 0.055494125 -439.00046 0 563200 -439.00046 -439.00046 0.00043746448 0.00019420281 0.00056578177 0.00055240887 -439.00046 0 563300 -439.00046 -439.00046 5.9250312e-06 1.2872339e-05 3.1678424e-06 1.7349124e-06 -439.00046 0 563400 -439.00046 -439.00046 5.0596488e-07 2.4859392e-06 2.1157973e-07 -1.1796243e-06 -439.00046 0 563500 -439.00046 -439.00046 5.0346167e-08 1.5056805e-07 -7.4493928e-08 7.496438e-08 -439.00046 0 563600 -439.00046 -439.00046 -7.0103376e-09 8.2055888e-09 1.055852e-08 -3.9795122e-08 -439.00046 0 563700 -439.00046 -439.00046 1.8279311e-09 1.038142e-09 2.4151004e-09 2.0305509e-09 -439.00046 0 563701 -439.00046 -439.00046 -9.7028424e-10 -1.3215563e-09 -5.7723107e-10 -1.0120654e-09 -439.00046 0 Loop time of 0.568456 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 = -438.999679486 -439.000463207 -439.000463207 Force two-norm initial, final = 0.721866 3.40233e-12 Force max component initial, final = 0.647505 1.62835e-12 Final line search alpha, max atom move = 1 1.62835e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43138 | 0.43138 | 0.43138 | 0.0 | 75.89 Neigh | 0.033727 | 0.033727 | 0.033727 | 0.0 | 5.93 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 4.40 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.05 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.20 Other | | 0.07693 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 108 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 : 563701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563701 -438.94467 -438.94467 37.258875 -291.35498 -85.012192 488.1438 -438.94467 0 563800 -438.94627 -438.94627 15.445681 27.134938 27.919439 -8.7173353 -438.94627 0 563900 -438.94629 -438.94629 -0.24529361 0.0087159478 0.02748652 -0.77208329 -438.94629 0 564000 -438.94629 -438.94629 -0.65617599 -0.54278379 -0.74312926 -0.68261492 -438.94629 0 564100 -438.94629 -438.94629 0.045033196 0.064084931 0.052527481 0.018487177 -438.94629 0 564200 -438.94629 -438.94629 -0.0023899775 -0.017814265 0.0059782784 0.0046660542 -438.94629 0 564300 -438.94629 -438.94629 -9.7866609e-05 -0.0014964333 0.0021496533 -0.0009468199 -438.94629 0 564400 -438.94629 -438.94629 -0.00024356243 -0.0018627406 -0.00064588974 0.0017779431 -438.94629 0 564421 -438.94629 -438.94629 -1.1687909e-05 -7.1949096e-06 -3.0519485e-07 -2.7563622e-05 -438.94629 0 Loop time of 0.424994 on 1 procs for 720 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 = -438.944671919 -438.94629189 -438.94629189 Force two-norm initial, final = 0.723583 1.87794e-07 Force max component initial, final = 0.60115 4.02207e-08 Final line search alpha, max atom move = 1 4.02207e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31535 | 0.31535 | 0.31535 | 0.0 | 74.20 Neigh | 0.030938 | 0.030938 | 0.030938 | 0.0 | 7.28 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 4.44 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.07 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.19 Other | | 0.05875 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 564421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564421 -438.90886 -438.90886 -45.49323 128.68912 -482.15392 216.98512 -438.90886 0 564500 -438.90926 -438.90926 -0.15966772 -1.5149532 -2.1126935 3.1486435 -438.90926 0 564600 -438.90927 -438.90927 -0.032168579 -0.010398673 0.097791938 -0.183899 -438.90927 0 564700 -438.90927 -438.90927 0.24215261 0.26718638 0.0095637163 0.44970774 -438.90927 0 564800 -438.90927 -438.90927 -0.020103435 0.0537424 0.014238673 -0.12829138 -438.90927 0 564900 -438.90927 -438.90927 0.00044020636 0.0038368092 0.0005464094 -0.0030625995 -438.90927 0 565000 -438.90927 -438.90927 -3.7694519e-06 7.7809628e-05 2.6357018e-05 -0.000115475 -438.90927 0 565100 -438.90927 -438.90927 -4.8841226e-06 -5.1494454e-06 -2.4414153e-06 -7.0615072e-06 -438.90927 0 565200 -438.90927 -438.90927 3.5034948e-08 -6.742862e-08 2.205525e-07 -4.8019041e-08 -438.90927 0 565300 -438.90927 -438.90927 1.4894166e-10 8.4702482e-11 2.0926039e-09 -1.7304814e-09 -438.90927 0 565329 -438.90927 -438.90927 2.0030913e-09 -2.7122003e-09 6.5727137e-09 2.1487606e-09 -438.90927 0 Loop time of 0.710482 on 1 procs for 908 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.908858469 -438.909266595 -438.909266595 Force two-norm initial, final = 0.672334 9.54924e-12 Force max component initial, final = 0.59379 8.09843e-12 Final line search alpha, max atom move = 1 8.09843e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56381 | 0.56381 | 0.56381 | 0.0 | 79.36 Neigh | 0.019789 | 0.019789 | 0.019789 | 0.0 | 2.79 Comm | 0.020554 | 0.020554 | 0.020554 | 0.0 | 2.89 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.04 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.15 Other | | 0.105 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 565329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565329 -438.8235 -438.8235 -6.2696819 -422.07477 -140.72194 543.98766 -438.8235 0 565400 -438.82525 -438.82525 -2.2402874 6.5495872 -5.0411627 -8.2292868 -438.82525 0 565500 -438.82532 -438.82532 -0.85240799 3.747331 -12.760923 6.4563677 -438.82532 0 565600 -438.82532 -438.82532 0.028877434 0.17917695 -0.017420843 -0.075123806 -438.82532 0 565700 -438.82532 -438.82532 0.071825212 0.33247175 -0.01082045 -0.10617566 -438.82532 0 565800 -438.82532 -438.82532 0.02270507 0.020197643 0.013963516 0.033954051 -438.82532 0 565900 -438.82532 -438.82532 0.01469094 0.020987048 0.011286586 0.011799185 -438.82532 0 566000 -438.82532 -438.82532 0.0005348837 0.00021660267 0.00079052047 0.00059752797 -438.82532 0 566100 -438.82532 -438.82532 5.4084557e-08 1.3119112e-08 6.7775392e-08 8.1359167e-08 -438.82532 0 566133 -438.82532 -438.82532 1.7660399e-08 -8.4100267e-09 1.5599114e-08 4.579211e-08 -438.82532 0 Loop time of 0.462912 on 1 procs for 804 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 = -438.823501962 -438.825322342 -438.825322342 Force two-norm initial, final = 0.87942 8.59563e-11 Force max component initial, final = 0.669921 5.63701e-11 Final line search alpha, max atom move = 1 5.63701e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35351 | 0.35351 | 0.35351 | 0.0 | 76.37 Neigh | 0.028911 | 0.028911 | 0.028911 | 0.0 | 6.25 Comm | 0.019937 | 0.019937 | 0.019937 | 0.0 | 4.31 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.05 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.21 Other | | 0.05936 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 102 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 : 566133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566133 -438.74116 -438.74116 -56.151787 -484.53702 -181.72545 497.80711 -438.74116 0 566200 -438.74254 -438.74254 -0.65034045 -40.786595 31.981547 6.8540267 -438.74254 0 566300 -438.74258 -438.74258 1.9573065 2.9786357 20.255973 -17.362689 -438.74258 0 566400 -438.74258 -438.74258 0.60824933 -0.093831075 1.4359414 0.48263763 -438.74258 0 566500 -438.74258 -438.74258 0.20180201 0.080317715 0.48736246 0.03772587 -438.74258 0 566600 -438.74258 -438.74258 -0.90300798 -0.68508215 -1.0818394 -0.94210235 -438.74258 0 566700 -438.74258 -438.74258 -4.0569618e-05 -0.0010350203 0.00019363867 0.00071967283 -438.74258 0 566800 -438.74258 -438.74258 -6.5766591e-05 -9.3646365e-05 -4.0808579e-05 -6.2844828e-05 -438.74258 0 566900 -438.74258 -438.74258 -7.872397e-07 -4.744729e-07 -7.7382594e-07 -1.1134203e-06 -438.74258 0 566931 -438.74258 -438.74258 7.2045245e-09 1.3349867e-08 6.4899023e-09 1.7738042e-09 -438.74258 0 Loop time of 0.55952 on 1 procs for 798 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 = -438.741155445 -438.742582396 -438.742582396 Force two-norm initial, final = 0.894499 2.07133e-11 Force max component initial, final = 0.613061 1.64475e-11 Final line search alpha, max atom move = 1 1.64475e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4113 | 0.4113 | 0.4113 | 0.0 | 73.51 Neigh | 0.067025 | 0.067025 | 0.067025 | 0.0 | 11.98 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 3.83 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.04 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.18 Other | | 0.05855 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 136 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 : 566931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566931 -438.66789 -438.66789 -37.024848 -440.21628 -152.77655 481.91828 -438.66789 0 567000 -438.66909 -438.66909 3.4200105 5.6907198 3.6699243 0.89938749 -438.66909 0 567100 -438.66912 -438.66912 -1.5133612 -2.1695927 -1.2126942 -1.1577967 -438.66912 0 567200 -438.66912 -438.66912 0.59739374 0.3497119 0.6412736 0.80119572 -438.66912 0 567300 -438.66912 -438.66912 0.14609672 0.1818103 0.13612686 0.12035301 -438.66912 0 567400 -438.66912 -438.66912 0.0021635695 0.0063439437 0.0081546291 -0.0080078644 -438.66912 0 567500 -438.66912 -438.66912 0.00017689023 0.00014302453 -4.608825e-05 0.0004337344 -438.66912 0 567600 -438.66912 -438.66912 0.00038932478 8.5412756e-05 0.00063322842 0.00044933317 -438.66912 0 567695 -438.66912 -438.66912 5.1208072e-06 5.6371911e-06 4.4469441e-06 5.2782864e-06 -438.66912 0 Loop time of 0.551769 on 1 procs for 764 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 = -438.667885357 -438.669124211 -438.669124211 Force two-norm initial, final = 0.835576 1.09795e-08 Force max component initial, final = 0.593489 6.94493e-09 Final line search alpha, max atom move = 1 6.94493e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44916 | 0.44916 | 0.44916 | 0.0 | 81.40 Neigh | 0.026241 | 0.026241 | 0.026241 | 0.0 | 4.76 Comm | 0.018297 | 0.018297 | 0.018297 | 0.0 | 3.32 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.04 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.15 Other | | 0.057 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 96 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 : 567695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567695 -438.60581 -438.60581 25.561342 -321.34612 -84.359178 482.38932 -438.60581 0 567700 -438.6064 -438.6064 -667.31101 -467.25094 -753.60301 -781.07908 -438.6064 0 567800 -438.60697 -438.60697 -3.3716885 -4.8387461 -2.418368 -2.8579515 -438.60697 0 567900 -438.60698 -438.60698 -3.8820631 -2.5023812 -5.785893 -3.357915 -438.60698 0 568000 -438.60699 -438.60699 0.72750039 0.44359999 0.86570076 0.87320041 -438.60699 0 568100 -438.60699 -438.60699 -0.015459222 -0.10422155 0.075836081 -0.017992199 -438.60699 0 568200 -438.60699 -438.60699 -0.00038889276 -0.00022551697 -0.00057910788 -0.00036205344 -438.60699 0 568268 -438.60699 -438.60699 -3.2119014e-05 -0.00024766189 -7.7813822e-05 0.00022911867 -438.60699 0 Loop time of 0.375958 on 1 procs for 573 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 = -438.605807055 -438.606985276 -438.606985276 Force two-norm initial, final = 0.733154 4.65674e-07 Force max component initial, final = 0.59407 3.05101e-07 Final line search alpha, max atom move = 1 3.05101e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2868 | 0.2868 | 0.2868 | 0.0 | 76.29 Neigh | 0.03289 | 0.03289 | 0.03289 | 0.0 | 8.75 Comm | 0.014392 | 0.014392 | 0.014392 | 0.0 | 3.83 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.06 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.17 Other | | 0.04102 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 107 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 : 568268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568268 -438.55688 -438.55688 55.260422 -227.70834 -37.490115 430.97972 -438.55688 0 568300 -438.55773 -438.55773 27.462317 -21.526244 53.024565 50.888629 -438.55773 0 568400 -438.5578 -438.5578 -0.68020825 9.043617 -3.8963636 -7.1878781 -438.5578 0 568500 -438.5578 -438.5578 0.92730427 0.47265917 0.51294729 1.7963063 -438.5578 0 568600 -438.5578 -438.5578 -0.65883613 -0.49765721 -1.601137 0.12228587 -438.5578 0 568700 -438.5578 -438.5578 0.32426134 0.22862324 0.3394617 0.40469908 -438.5578 0 568800 -438.5578 -438.5578 0.0024868201 0.021422672 0.011274138 -0.02523635 -438.5578 0 568807 -438.5578 -438.5578 0.045785981 0.061101458 0.046990275 0.029266209 -438.5578 0 Loop time of 0.573756 on 1 procs for 539 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 = -438.556879622 -438.557800076 -438.557800076 Force two-norm initial, final = 0.613587 0.000104156 Force max component initial, final = 0.530779 7.52709e-05 Final line search alpha, max atom move = 1 7.52709e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 75.28 Neigh | 0.043857 | 0.043857 | 0.043857 | 0.0 | 7.64 Comm | 0.041576 | 0.041576 | 0.041576 | 0.0 | 7.25 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.11 Other | | 0.05553 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 568807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568807 -438.5223 -438.5223 55.228395 -149.90497 -20.104594 335.69475 -438.5223 0 568900 -438.52286 -438.52286 -4.1725075 -1.1697457 -8.0593647 -3.288412 -438.52286 0 569000 -438.52286 -438.52286 -0.64325386 0.55940713 -1.4706422 -1.0185265 -438.52286 0 569100 -438.52286 -438.52286 -0.03675435 -0.069899973 -0.00051381402 -0.039849262 -438.52286 0 569200 -438.52286 -438.52286 0.031365657 0.022064246 0.024141784 0.047890941 -438.52286 0 569300 -438.52286 -438.52286 4.6126934e-05 0.00032993457 -0.00022218406 3.0630293e-05 -438.52286 0 569341 -438.52286 -438.52286 -0.0067830228 -0.0044391093 -0.0074875776 -0.0084223815 -438.52286 0 Loop time of 0.641154 on 1 procs for 534 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 = -438.522299045 -438.522864104 -438.522864104 Force two-norm initial, final = 0.463094 1.50066e-05 Force max component initial, final = 0.413453 1.03719e-05 Final line search alpha, max atom move = 1 1.03719e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51795 | 0.51795 | 0.51795 | 0.0 | 80.78 Neigh | 0.04377 | 0.04377 | 0.04377 | 0.0 | 6.83 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 2.20 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.06454 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 99 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 : 569341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569341 -438.50181 -438.50181 30.651458 -92.843604 -19.233659 204.03164 -438.50181 0 569400 -438.50202 -438.50202 23.175161 15.883293 39.892324 13.749864 -438.50202 0 569500 -438.50203 -438.50203 -3.1646236 -2.2026298 -3.8278423 -3.4633987 -438.50203 0 569600 -438.50203 -438.50203 -0.064047344 -0.010362443 -0.028453128 -0.15332646 -438.50203 0 569700 -438.50203 -438.50203 0.35653127 0.22283454 0.64172153 0.20503774 -438.50203 0 569800 -438.50203 -438.50203 0.0021556461 0.0026171881 -0.0013082754 0.0051580257 -438.50203 0 569900 -438.50203 -438.50203 0.0055911579 0.0018800546 0.020700662 -0.0058072425 -438.50203 0 570000 -438.50203 -438.50203 0.00041602863 0.00028081747 0.0003563436 0.00061092481 -438.50203 0 570063 -438.50203 -438.50203 -7.3811449e-06 -0.00011289461 0.0001264728 -3.5721624e-05 -438.50203 0 Loop time of 0.477017 on 1 procs for 722 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 = -438.501805047 -438.502034127 -438.502034127 Force two-norm initial, final = 0.283558 2.15659e-07 Force max component initial, final = 0.251304 1.5578e-07 Final line search alpha, max atom move = 1 1.5578e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36476 | 0.36476 | 0.36476 | 0.0 | 76.47 Neigh | 0.019123 | 0.019123 | 0.019123 | 0.0 | 4.01 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.62 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.06 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.16 Other | | 0.07483 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 570063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570063 -438.49453 -438.49453 7.1931875 -37.412256 -10.223584 69.215403 -438.49453 0 570100 -438.49457 -438.49457 1.5448926 1.8652913 -1.6369532 4.4063398 -438.49457 0 570200 -438.49457 -438.49457 -1.8964643 0.79163285 -3.8229342 -2.6580916 -438.49457 0 570300 -438.49457 -438.49457 1.0373726 0.76543704 0.60564663 1.7410342 -438.49457 0 570400 -438.49457 -438.49457 -0.16773571 -0.11136262 0.169664 -0.5615085 -438.49457 0 570500 -438.49457 -438.49457 -0.00075063526 -0.005275147 0.00060342423 0.002419817 -438.49457 0 570600 -438.49457 -438.49457 -0.00047332532 -0.00085807683 -0.00037664691 -0.00018525223 -438.49457 0 570669 -438.49457 -438.49457 1.8448608e-05 2.569602e-05 1.7132616e-05 1.2517188e-05 -438.49457 0 Loop time of 0.488344 on 1 procs for 606 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 = -438.494531858 -438.494574481 -438.494574481 Force two-norm initial, final = 0.101084 4.70551e-08 Force max component initial, final = 0.0852545 3.16518e-08 Final line search alpha, max atom move = 1 3.16518e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38619 | 0.38619 | 0.38619 | 0.0 | 79.08 Neigh | 0.0091281 | 0.0091281 | 0.0091281 | 0.0 | 1.87 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 3.05 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.05 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.14 Other | | 0.0772 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 570669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570669 -438.50016 -438.50016 -4.560168 28.758808 8.0712486 -50.510561 -438.50016 0 570700 -438.50019 -438.50019 -3.5824051 -13.273242 -0.82969309 3.3557197 -438.50019 0 570800 -438.50019 -438.50019 -0.37406227 2.280292 -1.8966588 -1.5058201 -438.50019 0 570900 -438.50019 -438.50019 -0.032404539 -0.73088811 0.57648848 0.057186018 -438.50019 0 571000 -438.50019 -438.50019 -0.07951797 -0.066595795 -0.1072046 -0.064753512 -438.50019 0 571100 -438.50019 -438.50019 -0.20288942 -0.26128856 -0.19596614 -0.15141355 -438.50019 0 571200 -438.50019 -438.50019 -0.0042278355 -0.0015928268 -0.0078245102 -0.0032661695 -438.50019 0 571300 -438.50019 -438.50019 -0.00019166812 0.00060311771 -0.00062328772 -0.00055483436 -438.50019 0 571400 -438.50019 -438.50019 1.0772462e-06 1.6297806e-06 2.0875151e-06 -4.8555701e-07 -438.50019 0 571425 -438.50019 -438.50019 8.0046825e-09 -2.648445e-07 2.7037877e-07 1.8479777e-08 -438.50019 0 Loop time of 0.402723 on 1 procs for 756 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 = -438.500156582 -438.50018819 -438.50018819 Force two-norm initial, final = 0.075542 7.18409e-10 Force max component initial, final = 0.0622157 3.33034e-10 Final line search alpha, max atom move = 1 3.33034e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31922 | 0.31922 | 0.31922 | 0.0 | 79.27 Neigh | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 1.83 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 4.06 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.06 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.20 Other | | 0.05878 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 571425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571425 -438.51891 -438.51891 -23.654865 86.545353 20.001734 -177.51168 -438.51891 0 571500 -438.51909 -438.51909 -1.9637478 -2.9701716 -3.921995 1.0009233 -438.51909 0 571600 -438.51909 -438.51909 -1.1910512 -1.6785716 -0.46723873 -1.4273433 -438.51909 0 571700 -438.51909 -438.51909 -1.3967005 -2.8138862 -0.72263097 -0.65358448 -438.51909 0 571800 -438.51909 -438.51909 0.1738076 0.27657087 0.20312443 0.041727493 -438.51909 0 571900 -438.51909 -438.51909 0.00056036651 0.0014534515 0.00048957291 -0.00026192485 -438.51909 0 572000 -438.51909 -438.51909 0.00086585483 0.0012735602 0.00011787235 0.0012061319 -438.51909 0 572100 -438.51909 -438.51909 1.1901339e-05 1.020913e-05 1.6426863e-05 9.0680244e-06 -438.51909 0 572200 -438.51909 -438.51909 7.9508127e-07 1.4110203e-06 5.4952936e-07 4.2469419e-07 -438.51909 0 572300 -438.51909 -438.51909 -5.6194687e-09 -5.4415522e-09 -6.4461903e-09 -4.9706637e-09 -438.51909 0 572314 -438.51909 -438.51909 -1.7019529e-08 -2.9385404e-10 -3.148103e-08 -1.9283703e-08 -438.51909 0 Loop time of 0.857066 on 1 procs for 889 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 = -438.518906942 -438.519090262 -438.519090262 Force two-norm initial, final = 0.249977 5.1318e-11 Force max component initial, final = 0.218647 3.87753e-11 Final line search alpha, max atom move = 1 3.87753e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66784 | 0.66784 | 0.66784 | 0.0 | 77.92 Neigh | 0.023277 | 0.023277 | 0.023277 | 0.0 | 2.72 Comm | 0.069494 | 0.069494 | 0.069494 | 0.0 | 8.11 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.11 Other | | 0.09525 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 572314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572314 -438.55152 -438.55152 -45.85304 141.63607 23.817727 -303.01292 -438.55152 0 572400 -438.55199 -438.55199 -1.3068964 -1.7524596 -1.7284832 -0.43974626 -438.55199 0 572500 -438.55201 -438.55201 1.089575 1.1483793 2.7802541 -0.65990838 -438.55201 0 572600 -438.55201 -438.55201 -0.74475274 -0.97933729 -1.5253995 0.27047859 -438.55201 0 572700 -438.55201 -438.55201 0.087379577 0.066775814 0.11236588 0.082997037 -438.55201 0 572800 -438.55201 -438.55201 -2.8243816e-05 -0.00018341642 0.00028380698 -0.00018512201 -438.55201 0 572900 -438.55201 -438.55201 -4.5148601e-06 -1.3452755e-05 -1.0288152e-06 9.3698958e-07 -438.55201 0 572962 -438.55201 -438.55201 -1.3762141e-06 -9.6898669e-07 -1.4408537e-06 -1.7188019e-06 -438.55201 0 Loop time of 0.441286 on 1 procs for 648 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 = -438.551518678 -438.552008913 -438.552008913 Force two-norm initial, final = 0.421511 3.11229e-09 Force max component initial, final = 0.373221 2.11731e-09 Final line search alpha, max atom move = 1 2.11731e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34382 | 0.34382 | 0.34382 | 0.0 | 77.91 Neigh | 0.027829 | 0.027829 | 0.027829 | 0.0 | 6.31 Comm | 0.014299 | 0.014299 | 0.014299 | 0.0 | 3.24 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.13 Other | | 0.05456 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 572962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572962 -438.59841 -438.59841 -49.439731 213.04566 36.053313 -397.41817 -438.59841 0 573000 -438.59916 -438.59916 -31.156051 -39.199484 -6.4627151 -47.805954 -438.59916 0 573100 -438.59924 -438.59924 7.1743171 15.325548 3.5803219 2.6170814 -438.59924 0 573200 -438.59925 -438.59925 -1.0121296 -1.4849512 -0.61480538 -0.93663221 -438.59925 0 573300 -438.59925 -438.59925 -0.0084751363 -0.032740179 -0.017273405 0.024588175 -438.59925 0 573400 -438.59925 -438.59925 0.00019310143 0.0021353366 0.0012422677 -0.0027983001 -438.59925 0 573500 -438.59925 -438.59925 0.00057898337 0.00062310876 0.00044357305 0.00067026832 -438.59925 0 573600 -438.59925 -438.59925 2.3880522e-06 7.6213241e-06 7.937201e-07 -1.2508877e-06 -438.59925 0 573700 -438.59925 -438.59925 -1.0021638e-08 -8.8109562e-09 -2.7750939e-09 -1.8478865e-08 -438.59925 0 573719 -438.59925 -438.59925 6.6189442e-08 1.5736197e-07 -2.2302219e-08 6.3508574e-08 -438.59925 0 Loop time of 0.550138 on 1 procs for 757 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 = -438.598413856 -438.599248452 -438.599248452 Force two-norm initial, final = 0.567466 2.11845e-10 Force max component initial, final = 0.489477 1.93763e-10 Final line search alpha, max atom move = 1 1.93763e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38889 | 0.38889 | 0.38889 | 0.0 | 70.69 Neigh | 0.047929 | 0.047929 | 0.047929 | 0.0 | 8.71 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 6.65 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.05 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.17 Other | | 0.07552 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 108 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 : 573719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573719 -438.65862 -438.65862 -20.865093 304.58163 77.75097 -444.92788 -438.65862 0 573800 -438.65966 -438.65966 18.196542 19.52515 22.285463 12.779015 -438.65966 0 573900 -438.65969 -438.65969 -2.8659056 4.5371399 -6.0428809 -7.091976 -438.65969 0 574000 -438.6597 -438.6597 -0.0078410211 0.019776961 -0.04962883 0.0063288068 -438.6597 0 574008 -438.6597 -438.6597 0.036449824 0.059306085 0.017893835 0.032149554 -438.6597 0 Loop time of 0.19186 on 1 procs for 289 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 = -438.658616128 -438.659696162 -438.659696162 Force two-norm initial, final = 0.681373 9.06755e-05 Force max component initial, final = 0.547961 7.3016e-05 Final line search alpha, max atom move = 1 7.3016e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12823 | 0.12823 | 0.12823 | 0.0 | 66.84 Neigh | 0.025972 | 0.025972 | 0.025972 | 0.0 | 13.54 Comm | 0.0091627 | 0.0091627 | 0.0091627 | 0.0 | 4.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.07 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.21 Other | | 0.02795 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 574008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574008 -438.73051 -438.73051 42.117802 422.67331 145.26269 -441.58259 -438.73051 0 574100 -438.73162 -438.73162 2.2568063 3.7476271 6.5726414 -3.5498497 -438.73162 0 574200 -438.73164 -438.73164 -1.8722723 -2.7609259 -1.8815237 -0.97436722 -438.73164 0 574300 -438.73164 -438.73164 0.23555655 0.52089798 0.44077974 -0.25500805 -438.73164 0 574400 -438.73164 -438.73164 -0.0015029546 0.0016022702 0.00097144723 -0.0070825814 -438.73164 0 574500 -438.73164 -438.73164 -0.0011321443 0.00044844717 0.0046875979 -0.008532478 -438.73164 0 574600 -438.73164 -438.73164 -0.020518238 -0.018358898 -0.013197613 -0.029998203 -438.73164 0 574698 -438.73164 -438.73164 -0.00034268687 -0.00013719202 0.00010253495 -0.00099340354 -438.73164 0 Loop time of 0.374459 on 1 procs for 690 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 = -438.730508473 -438.731640955 -438.731640955 Force two-norm initial, final = 0.782367 1.76114e-06 Force max component initial, final = 0.543818 1.22383e-06 Final line search alpha, max atom move = 1 1.22383e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27482 | 0.27482 | 0.27482 | 0.0 | 73.39 Neigh | 0.033858 | 0.033858 | 0.033858 | 0.0 | 9.04 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 4.40 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.06 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.19 Other | | 0.04837 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 574698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574698 -438.8121 -438.8121 65.533562 469.52745 176.98648 -449.91324 -438.8121 0 574700 -438.81238 -438.81238 -12.400449 13.245983 -65.575924 15.128594 -438.81238 0 574800 -438.81334 -438.81334 -11.452575 -26.271192 3.1732068 -11.25974 -438.81334 0 574900 -438.81334 -438.81334 -1.3875439 -1.911834 -1.011444 -1.2393536 -438.81334 0 575000 -438.81334 -438.81334 0.015279424 0.03242592 -0.0045767514 0.017989104 -438.81334 0 575100 -438.81334 -438.81334 -0.00064672797 0.0039284936 -0.0032284224 -0.0026402551 -438.81334 0 575200 -438.81334 -438.81334 2.7856711e-05 -0.00031238384 7.2993132e-05 0.00032296084 -438.81334 0 575300 -438.81334 -438.81334 4.2114512e-07 3.9163085e-07 3.905147e-07 4.8128981e-07 -438.81334 0 575400 -438.81334 -438.81334 -8.3628973e-09 -6.6031537e-09 -9.5625717e-09 -8.9229665e-09 -438.81334 0 575407 -438.81334 -438.81334 6.9148891e-09 1.4126501e-08 -3.4955563e-10 6.9677223e-09 -438.81334 0 Loop time of 0.386331 on 1 procs for 709 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 = -438.812098914 -438.813344023 -438.813344023 Force two-norm initial, final = 0.838364 2.35254e-11 Force max component initial, final = 0.578229 1.73899e-11 Final line search alpha, max atom move = 1 1.73899e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29135 | 0.29135 | 0.29135 | 0.0 | 75.41 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 7.55 Comm | 0.016325 | 0.016325 | 0.016325 | 0.0 | 4.23 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.06 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.18 Other | | 0.04858 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 575407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575407 -438.89624 -438.89624 9.7037262 395.67727 137.41048 -503.97656 -438.89624 0 575500 -438.89783 -438.89783 -26.468601 -39.834719 -45.29899 5.7279045 -438.89783 0 575600 -438.89785 -438.89785 14.86366 14.68317 6.2513715 23.65644 -438.89785 0 575700 -438.89785 -438.89785 -0.071660313 -0.42916867 0.12262716 0.091560561 -438.89785 0 575800 -438.89785 -438.89785 -0.026628741 -0.021736888 -0.013258785 -0.044890549 -438.89785 0 575900 -438.89785 -438.89785 -0.019899449 -0.031438196 -0.012070315 -0.016189837 -438.89785 0 575927 -438.89785 -438.89785 0.023499464 0.027453311 0.025158983 0.017886098 -438.89785 0 Loop time of 0.298113 on 1 procs for 520 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 = -438.896238525 -438.897851028 -438.897851028 Force two-norm initial, final = 0.818958 5.56049e-05 Force max component initial, final = 0.620661 3.37953e-05 Final line search alpha, max atom move = 1 3.37953e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21645 | 0.21645 | 0.21645 | 0.0 | 72.61 Neigh | 0.035232 | 0.035232 | 0.035232 | 0.0 | 11.82 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 4.35 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.06 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.18 Other | | 0.03275 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 575927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575927 -438.96785 -438.96785 -39.780776 320.94586 82.853626 -523.14181 -438.96785 0 576000 -438.96956 -438.96956 -17.39279 -57.518177 -12.740039 18.079845 -438.96956 0 576100 -438.96963 -438.96963 0.78249997 1.0705127 -0.51018237 1.7871695 -438.96963 0 576200 -438.96963 -438.96963 -0.69891535 0.81506217 -1.7753994 -1.1364088 -438.96963 0 576300 -438.96963 -438.96963 -0.080357116 -0.16643595 -0.046663284 -0.027972113 -438.96963 0 576400 -438.96963 -438.96963 0.012011325 -0.052010455 0.0444616 0.043582832 -438.96963 0 576500 -438.96963 -438.96963 -0.023249469 -0.074730855 -0.091245852 0.0962283 -438.96963 0 576600 -438.96963 -438.96963 -0.097951816 -0.13218644 -0.07628261 -0.085386401 -438.96963 0 576650 -438.96963 -438.96963 -0.046894158 -0.053713392 -0.044643896 -0.042325187 -438.96963 0 Loop time of 0.390935 on 1 procs for 723 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 = -438.967850887 -438.969632686 -438.969632686 Force two-norm initial, final = 0.776735 0.000103367 Force max component initial, final = 0.644259 6.61204e-05 Final line search alpha, max atom move = 1 6.61204e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28821 | 0.28821 | 0.28821 | 0.0 | 73.72 Neigh | 0.034965 | 0.034965 | 0.034965 | 0.0 | 8.94 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 4.64 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.08 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.20 Other | | 0.04852 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 576650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576650 -439.01245 -439.01245 82.822611 487.2057 117.01211 -355.74998 -439.01245 0 576700 -439.01346 -439.01346 34.259087 49.190999 5.7902873 47.795975 -439.01346 0 576800 -439.01353 -439.01353 -4.5732571 0.32047963 -5.4017167 -8.6385343 -439.01353 0 576900 -439.01354 -439.01354 0.029556099 0.24787304 0.41289542 -0.57210016 -439.01354 0 577000 -439.01354 -439.01354 0.12530531 0.21370106 -0.27635025 0.43856512 -439.01354 0 577100 -439.01354 -439.01354 -0.028057706 -0.38936924 0.38325733 -0.078061212 -439.01354 0 577161 -439.01354 -439.01354 -0.0010647393 0.0044798593 -0.00013916835 -0.0075349088 -439.01354 0 Loop time of 0.32091 on 1 procs for 511 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 = -439.012445076 -439.013542698 -439.013542698 Force two-norm initial, final = 0.764196 1.42964e-05 Force max component initial, final = 0.599986 9.28303e-06 Final line search alpha, max atom move = 1 9.28303e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21881 | 0.21881 | 0.21881 | 0.0 | 68.18 Neigh | 0.046795 | 0.046795 | 0.046795 | 0.0 | 14.58 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 5.04 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.05 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.20 Other | | 0.03833 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 146 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 : 577161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577161 -439.02672 -439.02672 201.91734 580.163 173.9399 -148.35088 -439.02672 0 577200 -439.02703 -439.02703 -1.188588 -0.090799371 -3.6160253 0.14106055 -439.02703 0 577300 -439.02705 -439.02705 -2.2578452 -6.7583135 -2.8149253 2.7997033 -439.02705 0 577400 -439.02705 -439.02705 0.0068698815 0.044524726 -0.0178633 -0.0060517811 -439.02705 0 577500 -439.02705 -439.02705 0.11872754 -0.00080996552 0.068954489 0.2880381 -439.02705 0 577600 -439.02705 -439.02705 0.38574507 0.43789478 0.60110304 0.11823738 -439.02705 0 577700 -439.02705 -439.02705 0.056670863 -0.012592335 0.15458627 0.028018652 -439.02705 0 577800 -439.02705 -439.02705 0.038141525 0.10225261 0.035396093 -0.023224126 -439.02705 0 577900 -439.02705 -439.02705 0.015940831 0.018917398 0.021478058 0.0074270388 -439.02705 0 578000 -439.02705 -439.02705 1.1821864e-07 -1.2500455e-07 -3.0871901e-06 3.5668505e-06 -439.02705 0 578100 -439.02705 -439.02705 3.2094067e-08 -3.1595717e-09 4.6855648e-08 5.2586125e-08 -439.02705 0 578186 -439.02705 -439.02705 -1.8934879e-09 -6.9025228e-10 -4.6388089e-09 -3.5140252e-10 -439.02705 0 Loop time of 0.66351 on 1 procs for 1025 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 = -439.026715211 -439.027048752 -439.027048752 Force two-norm initial, final = 0.76885 6.69753e-12 Force max component initial, final = 0.714495 5.71409e-12 Final line search alpha, max atom move = 1 5.71409e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53385 | 0.53385 | 0.53385 | 0.0 | 80.46 Neigh | 0.017078 | 0.017078 | 0.017078 | 0.0 | 2.57 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 3.18 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.06 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.16 Other | | 0.08993 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 578186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578186 -439.02843 -439.02843 120.17822 263.78782 185.37611 -88.629266 -439.02843 0 578200 -439.02852 -439.02852 5.3838399 -21.836636 43.0824 -5.0942438 -439.02852 0 578300 -439.02855 -439.02855 -3.4972674 -2.4001398 -2.6242686 -5.4673937 -439.02855 0 578400 -439.02855 -439.02855 -0.14976982 -0.46067269 0.29317241 -0.28180918 -439.02855 0 578500 -439.02855 -439.02855 -0.14848732 -0.12305393 -0.16986337 -0.15254467 -439.02855 0 578600 -439.02855 -439.02855 -1.587501e-05 5.7161767e-05 5.4379642e-05 -0.00015916644 -439.02855 0 578700 -439.02855 -439.02855 3.0874771e-08 1.9102616e-08 -6.4416258e-09 7.9963322e-08 -439.02855 0 578800 -439.02855 -439.02855 -2.6859627e-09 -3.6113703e-09 -4.9610455e-09 5.1452767e-10 -439.02855 0 578856 -439.02855 -439.02855 -8.9431534e-10 -1.8591666e-09 1.3082715e-11 -8.3686211e-10 -439.02855 0 Loop time of 0.360606 on 1 procs for 670 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 = -439.028428801 -439.028551862 -439.028551862 Force two-norm initial, final = 0.412272 2.69444e-12 Force max component initial, final = 0.324906 2.28962e-12 Final line search alpha, max atom move = 1 2.28962e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29027 | 0.29027 | 0.29027 | 0.0 | 80.49 Neigh | 0.01401 | 0.01401 | 0.01401 | 0.0 | 3.89 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 3.84 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.06 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.17 Other | | 0.04167 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 578856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578856 -439.0399 -439.0399 -118.58343 -341.20407 177.56253 -192.10875 -439.0399 0 578900 -439.04046 -439.04046 -12.500052 -23.638947 15.588125 -29.449334 -439.04046 0 579000 -439.04052 -439.04052 -1.4350244 -3.7565927 -0.074291992 -0.47418839 -439.04052 0 579100 -439.04053 -439.04053 -0.81266647 3.6516449 -6.2175694 0.12792514 -439.04053 0 579200 -439.04053 -439.04053 0.13155442 -0.95211739 0.61124011 0.73554054 -439.04053 0 579300 -439.04053 -439.04053 0.062944261 0.14384453 -0.051038657 0.096026912 -439.04053 0 579400 -439.04053 -439.04053 0.32972996 -0.009240388 0.78650811 0.21192217 -439.04053 0 579500 -439.04053 -439.04053 0.099860184 -0.042043857 0.21861364 0.12301077 -439.04053 0 579600 -439.04053 -439.04053 -0.0017915589 -0.0031397871 -0.0027351749 0.0005002852 -439.04053 0 579700 -439.04053 -439.04053 -0.0014840396 -0.0018933121 -0.0011413595 -0.0014174471 -439.04053 0 579800 -439.04053 -439.04053 4.2016975e-09 2.6578177e-08 -1.1613869e-08 -2.359216e-09 -439.04053 0 579900 -439.04053 -439.04053 3.089377e-09 1.713008e-09 4.0342369e-10 7.1516992e-09 -439.04053 0 580000 -439.04053 -439.04053 -4.3627152e-09 2.6925472e-09 -6.3418564e-09 -9.4388364e-09 -439.04053 0 580079 -439.04053 -439.04053 -1.2513705e-10 9.4591911e-10 2.8140191e-10 -1.6027322e-09 -439.04053 0 Loop time of 1.25209 on 1 procs for 1223 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.039896089 -439.040529732 -439.040529732 Force two-norm initial, final = 0.533085 3.75656e-12 Force max component initial, final = 0.420282 1.97415e-12 Final line search alpha, max atom move = 1 1.97415e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 80.12 Neigh | 0.099172 | 0.099172 | 0.099172 | 0.0 | 7.92 Comm | 0.043359 | 0.043359 | 0.043359 | 0.0 | 3.46 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.03 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.10 Other | | 0.1048 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 580079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580079 -439.05874 -439.05874 -251.49868 -754.51338 191.83974 -191.82239 -439.05874 0 580100 -439.05952 -439.05952 29.154578 35.651342 32.001511 19.810881 -439.05952 0 580200 -439.05963 -439.05963 9.0185524 18.828897 12.760197 -4.5334371 -439.05963 0 580300 -439.05964 -439.05964 -0.44928562 -0.61904269 -0.63339132 -0.095422842 -439.05964 0 580400 -439.05964 -439.05964 -0.34910997 0.039143329 -0.37126218 -0.71521105 -439.05964 0 580500 -439.05964 -439.05964 0.2252536 0.2216149 0.09372743 0.36041847 -439.05964 0 580600 -439.05964 -439.05964 0.012666432 0.0039949905 0.082278579 -0.048274272 -439.05964 0 580700 -439.05964 -439.05964 0.03774692 0.079342525 0.017770756 0.016127479 -439.05964 0 580800 -439.05964 -439.05964 0.0034259089 0.012767753 0.019240165 -0.021730191 -439.05964 0 580900 -439.05964 -439.05964 0.0027467446 0.00038106461 0.0053502981 0.0025088712 -439.05964 0 581000 -439.05964 -439.05964 2.3840663e-05 -2.0752657e-05 0.00016968731 -7.7412658e-05 -439.05964 0 581058 -439.05964 -439.05964 0.00027546005 0.00028727052 -0.00023454461 0.00077365424 -439.05964 0 Loop time of 0.790904 on 1 procs for 979 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.058742539 -439.059640394 -439.059640394 Force two-norm initial, final = 0.989369 1.06213e-06 Force max component initial, final = 0.929261 9.52643e-07 Final line search alpha, max atom move = 1 9.52643e-07 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56079 | 0.56079 | 0.56079 | 0.0 | 70.90 Neigh | 0.12542 | 0.12542 | 0.12542 | 0.0 | 15.86 Comm | 0.038794 | 0.038794 | 0.038794 | 0.0 | 4.91 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.04 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.13 Other | | 0.06454 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 126 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 : 581058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581058 -439.06528 -439.06528 -120.10263 -681.46865 253.15453 68.00622 -439.06528 0 581100 -439.06618 -439.06618 5.8150588 1.9528638 36.192658 -20.700345 -439.06618 0 581200 -439.0662 -439.0662 -2.2289822 -5.9953335 -3.0157138 2.3241007 -439.0662 0 581300 -439.06621 -439.06621 -2.5547179 -1.5489036 -4.9585439 -1.1567063 -439.06621 0 581400 -439.06621 -439.06621 -0.085349104 -0.11768415 0.2097952 -0.34815835 -439.06621 0 581500 -439.06621 -439.06621 -0.0014624813 -0.0064880974 -0.0053144029 0.0074150564 -439.06621 0 581600 -439.06621 -439.06621 -0.0017457084 -0.00080538667 -0.0029967861 -0.0014349525 -439.06621 0 Loop time of 0.295044 on 1 procs for 542 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 = -439.065280433 -439.066212383 -439.066212383 Force two-norm initial, final = 0.902383 4.57989e-06 Force max component initial, final = 0.839139 3.68783e-06 Final line search alpha, max atom move = 1 3.68783e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21004 | 0.21004 | 0.21004 | 0.0 | 71.19 Neigh | 0.033107 | 0.033107 | 0.033107 | 0.0 | 11.22 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 4.97 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.07 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.20 Other | | 0.03644 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 122 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 : 581600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581600 -439.0492 -439.0492 118.06716 -329.88915 285.96158 398.12906 -439.0492 0 581700 -439.0509 -439.0509 -27.826091 -7.9148606 -32.604413 -42.958998 -439.0509 0 581800 -439.05093 -439.05093 -0.53367252 -2.6925236 1.7296734 -0.63816733 -439.05093 0 581900 -439.05094 -439.05094 -0.14271959 -0.56995565 0.029521513 0.11227536 -439.05094 0 582000 -439.05094 -439.05094 -0.00081603975 0.0024558636 -0.0046447525 -0.00025923042 -439.05094 0 582100 -439.05094 -439.05094 0.00015983136 0.00062335364 0.00031954072 -0.0004634003 -439.05094 0 582200 -439.05094 -439.05094 0.0014195119 0.0011104052 0.0021268426 0.0010212881 -439.05094 0 582300 -439.05094 -439.05094 7.0025952e-05 0.00014222241 2.7276997e-05 4.0578451e-05 -439.05094 0 582400 -439.05094 -439.05094 -1.4666135e-09 -9.8445862e-09 1.6410697e-08 -1.0965951e-08 -439.05094 0 582478 -439.05094 -439.05094 2.442166e-09 1.8773478e-09 1.7729662e-09 3.676184e-09 -439.05094 0 Loop time of 0.517116 on 1 procs for 878 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 = -439.049202023 -439.050937156 -439.050937156 Force two-norm initial, final = 0.741033 6.6143e-12 Force max component initial, final = 0.490221 4.52592e-12 Final line search alpha, max atom move = 1 4.52592e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40256 | 0.40256 | 0.40256 | 0.0 | 77.85 Neigh | 0.031244 | 0.031244 | 0.031244 | 0.0 | 6.04 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 4.04 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.05 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.18 Other | | 0.06125 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 120 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 : 582478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582478 -439.01249 -439.01249 260.34913 -27.286676 218.01469 590.31936 -439.01249 0 582500 -439.01475 -439.01475 -101.10941 -121.59475 -67.990094 -113.7434 -439.01475 0 582570 -439.01509 -439.01509 -9.1587653 -11.198644 -5.6193971 -10.658254 -439.01509 0 Loop time of 0.112964 on 1 procs for 92 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.012490726 -439.015092374 -439.015092374 Force two-norm initial, final = 0.798416 0.0207029 Force max component initial, final = 0.726956 0.0137975 Final line search alpha, max atom move = 2.07181e-05 2.85858e-07 Iterations, force evaluations = 92 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061238 | 0.061238 | 0.061238 | 0.0 | 54.21 Neigh | 0.038729 | 0.038729 | 0.038729 | 0.0 | 34.28 Comm | 0.0045774 | 0.0045774 | 0.0045774 | 0.0 | 4.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.10 Other | | 0.008281 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 582570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582570 -438.95997 -438.95997 183.8542 -23.213208 17.192295 557.58351 -438.95997 0 582600 -438.96207 -438.96207 37.579495 44.208883 26.238189 42.291414 -438.96207 0 582700 -438.96235 -438.96235 11.229096 22.811527 16.415249 -5.5394895 -438.96235 0 582800 -438.96239 -438.96239 10.688927 15.220399 -7.0349068 23.88129 -438.96239 0 582900 -438.9624 -438.9624 -0.74445872 -0.43997308 -0.78057443 -1.0128286 -438.9624 0 583000 -438.9624 -438.9624 0.19421155 0.26863079 0.24078947 0.073214396 -438.9624 0 583100 -438.9624 -438.9624 0.35609369 0.35282192 0.28813416 0.42732497 -438.9624 0 583200 -438.9624 -438.9624 0.061625373 0.075310824 0.074022276 0.03554302 -438.9624 0 583300 -438.9624 -438.9624 -0.00024932095 -0.00084411071 -0.025532796 0.025628944 -438.9624 0 583400 -438.9624 -438.9624 -1.4975841e-05 -0.00012612753 9.7035348e-05 -1.5835338e-05 -438.9624 0 583500 -438.9624 -438.9624 -2.2726173e-05 -1.2782568e-05 -2.1602762e-05 -3.3793189e-05 -438.9624 0 583572 -438.9624 -438.9624 -2.3520382e-08 7.3390077e-08 -1.0865103e-07 -3.5300193e-08 -438.9624 0 Loop time of 0.540477 on 1 procs for 1002 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 = -438.959965973 -438.962395469 -438.962395469 Force two-norm initial, final = 0.70972 4.72146e-10 Force max component initial, final = 0.686781 1.33851e-10 Final line search alpha, max atom move = 1 1.33851e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40179 | 0.40179 | 0.40179 | 0.0 | 74.34 Neigh | 0.042682 | 0.042682 | 0.042682 | 0.0 | 7.90 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 4.39 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.18 Other | | 0.07088 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 583572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583572 -438.89846 -438.89846 -28.654822 -256.42271 -200.57814 371.03638 -438.89846 0 583600 -438.89931 -438.89931 20.866382 47.690628 -54.696227 69.604744 -438.89931 0 583700 -438.8994 -438.8994 4.7963162 -3.0209966 9.8374205 7.5725245 -438.8994 0 583800 -438.89942 -438.89942 -0.39158479 -2.552751 0.25572777 1.1222688 -438.89942 0 583900 -438.89942 -438.89942 0.56830833 0.2830584 0.4062476 1.015619 -438.89942 0 584000 -438.89942 -438.89942 0.15655398 0.095278551 0.21105837 0.163325 -438.89942 0 584100 -438.89942 -438.89942 0.053485971 0.062448808 0.023731864 0.074277241 -438.89942 0 584200 -438.89942 -438.89942 0.080030163 0.058803313 0.096765231 0.084521945 -438.89942 0 584300 -438.89942 -438.89942 0.03836247 0.024326873 0.048567389 0.042193149 -438.89942 0 584400 -438.89942 -438.89942 0.001345559 0.00013388309 0.0020710243 0.0018317696 -438.89942 0 584500 -438.89942 -438.89942 8.0723938e-07 -3.0124358e-06 3.6646675e-06 1.7694864e-06 -438.89942 0 584560 -438.89942 -438.89942 1.330525e-07 6.1983892e-09 1.0001374e-07 2.9294537e-07 -438.89942 0 Loop time of 0.782299 on 1 procs for 988 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 = -438.89845604 -438.899420043 -438.899420043 Force two-norm initial, final = 0.617655 3.81845e-10 Force max component initial, final = 0.457072 3.60755e-10 Final line search alpha, max atom move = 1 3.60755e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62257 | 0.62257 | 0.62257 | 0.0 | 79.58 Neigh | 0.03567 | 0.03567 | 0.03567 | 0.0 | 4.56 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 3.35 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.05 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.16 Other | | 0.09625 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 120 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 : 584560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584560 -438.83574 -438.83574 -167.08075 -431.01096 -295.47007 225.23879 -438.83574 0 584600 -438.83607 -438.83607 -13.585222 -20.713826 -3.152492 -16.889349 -438.83607 0 584700 -438.83609 -438.83609 -5.5858538 -8.4416251 -3.2559842 -5.059952 -438.83609 0 584800 -438.83609 -438.83609 -0.051202814 -0.28493675 -0.043168882 0.17449719 -438.83609 0 584900 -438.83609 -438.83609 0.005010631 0.014349171 0.015536113 -0.014853391 -438.83609 0 585000 -438.83609 -438.83609 -1.480516e-06 5.7732379e-06 -1.1928696e-05 1.7139099e-06 -438.83609 0 585100 -438.83609 -438.83609 3.4893604e-06 3.4053043e-06 3.2782006e-06 3.7845763e-06 -438.83609 0 585200 -438.83609 -438.83609 -1.5174403e-09 -7.893379e-09 7.3382941e-09 -3.9972361e-09 -438.83609 0 585300 -438.83609 -438.83609 1.5465982e-09 5.0933872e-09 3.3081774e-10 -7.8441037e-10 -438.83609 0 585366 -438.83609 -438.83609 -9.0313354e-10 -8.2555831e-10 -9.4044493e-10 -9.4339738e-10 -438.83609 0 Loop time of 0.392514 on 1 procs for 806 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 = -438.835735603 -438.836092663 -438.836092663 Force two-norm initial, final = 0.702932 2.25653e-12 Force max component initial, final = 0.530953 1.16168e-12 Final line search alpha, max atom move = 1 1.16168e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30617 | 0.30617 | 0.30617 | 0.0 | 78.00 Neigh | 0.018552 | 0.018552 | 0.018552 | 0.0 | 4.73 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 4.48 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.08 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.20 Other | | 0.04913 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 585366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585366 -438.77979 -438.77979 -174.73792 -427.87691 -273.14389 176.80704 -438.77979 0 585400 -438.78 -438.78 -21.241672 -16.058088 -35.100187 -12.56674 -438.78 0 585500 -438.78001 -438.78001 2.5891437 -1.6751682 4.1759091 5.2666901 -438.78001 0 585600 -438.78001 -438.78001 0.062471171 -0.10806585 0.140938 0.15454137 -438.78001 0 585700 -438.78001 -438.78001 -0.088101803 -0.06036734 -0.077371469 -0.1265666 -438.78001 0 585800 -438.78001 -438.78001 -0.00079673012 -0.011373152 -0.014022309 0.02300527 -438.78001 0 585900 -438.78001 -438.78001 0.0014460991 0.00090313138 0.001425099 0.002010067 -438.78001 0 586000 -438.78001 -438.78001 -0.00027250743 -0.00026026891 -0.00024288467 -0.00031436872 -438.78001 0 586016 -438.78001 -438.78001 6.1233792e-05 4.5122104e-05 8.7560921e-05 5.101835e-05 -438.78001 0 Loop time of 0.295775 on 1 procs for 650 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 = -438.779794018 -438.780012995 -438.780012995 Force two-norm initial, final = 0.663057 1.94717e-07 Force max component initial, final = 0.527045 1.07855e-07 Final line search alpha, max atom move = 1 1.07855e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23484 | 0.23484 | 0.23484 | 0.0 | 79.40 Neigh | 0.011045 | 0.011045 | 0.011045 | 0.0 | 3.73 Comm | 0.012272 | 0.012272 | 0.012272 | 0.0 | 4.15 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.11 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.20 Other | | 0.0367 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 586016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586016 -438.73388 -438.73388 -123.48416 -329.23389 -207.27841 166.05983 -438.73388 0 586100 -438.73405 -438.73405 0.84571338 0.18298247 1.6174186 0.73673903 -438.73405 0 586200 -438.73405 -438.73405 0.48551773 0.25334909 0.69101474 0.51218937 -438.73405 0 586300 -438.73405 -438.73405 0.022784851 0.13193497 0.037519955 -0.10110038 -438.73405 0 586400 -438.73405 -438.73405 0.20461575 0.14208535 0.20291371 0.26884819 -438.73405 0 586500 -438.73405 -438.73405 -0.058449268 -0.035729799 -0.063633338 -0.075984666 -438.73405 0 586559 -438.73405 -438.73405 0.0059041829 0.0096140804 0.003402023 0.0046964454 -438.73405 0 Loop time of 0.289537 on 1 procs for 543 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.733884024 -438.734052225 -438.734052225 Force two-norm initial, final = 0.522166 1.38688e-05 Force max component initial, final = 0.405501 1.18429e-05 Final line search alpha, max atom move = 1 1.18429e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23319 | 0.23319 | 0.23319 | 0.0 | 80.54 Neigh | 0.012794 | 0.012794 | 0.012794 | 0.0 | 4.42 Comm | 0.010675 | 0.010675 | 0.010675 | 0.0 | 3.69 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.07 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.17 Other | | 0.03219 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 586559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586559 -438.70054 -438.70054 -70.715173 -216.13297 -137.33359 141.32104 -438.70054 0 586600 -438.70065 -438.70065 -1.7167281 -2.9354321 0.30802817 -2.5227804 -438.70065 0 586700 -438.70065 -438.70065 -0.097468873 -0.15660353 0.078454739 -0.21425783 -438.70065 0 586800 -438.70065 -438.70065 -0.16719445 -0.20755487 -0.27963655 -0.014391936 -438.70065 0 586875 -438.70065 -438.70065 0.011592924 0.011258957 0.0056509941 0.017868822 -438.70065 0 Loop time of 0.142828 on 1 procs for 316 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.700541671 -438.700652488 -438.700652488 Force two-norm initial, final = 0.361631 5.135e-05 Force max component initial, final = 0.266183 2.20024e-05 Final line search alpha, max atom move = 1 2.20024e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10894 | 0.10894 | 0.10894 | 0.0 | 76.28 Neigh | 0.010254 | 0.010254 | 0.010254 | 0.0 | 7.18 Comm | 0.0060513 | 0.0060513 | 0.0060513 | 0.0 | 4.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.06 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.21 Other | | 0.0172 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 48 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 : 586875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586875 -438.68247 -438.68247 -25.19367 -102.66935 -63.867291 90.955631 -438.68247 0 586900 -438.68251 -438.68251 -3.5966492 -24.718405 21.228822 -7.3003648 -438.68251 0 587000 -438.68252 -438.68252 -0.1734513 -0.31663775 -0.98330058 0.77958444 -438.68252 0 587100 -438.68252 -438.68252 -0.1677943 -0.076259004 -0.22596989 -0.20115402 -438.68252 0 587200 -438.68252 -438.68252 -0.091874505 -0.10194226 -0.17907001 0.0053887549 -438.68252 0 587300 -438.68252 -438.68252 0.0028684749 0.0023033212 0.0012559783 0.0050461253 -438.68252 0 587400 -438.68252 -438.68252 0.001228835 0.0023256468 0.0034817053 -0.0021208471 -438.68252 0 587500 -438.68252 -438.68252 0.00072490469 0.00085514129 0.0017661928 -0.00044662007 -438.68252 0 587600 -438.68252 -438.68252 -0.00077077013 -0.00068173004 -0.00078526517 -0.00084531518 -438.68252 0 587647 -438.68252 -438.68252 -5.4645166e-06 -4.80786e-06 -4.4449812e-06 -7.1407086e-06 -438.68252 0 Loop time of 0.355688 on 1 procs for 772 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 = -438.682469726 -438.682520921 -438.682520921 Force two-norm initial, final = 0.187891 1.33779e-08 Force max component initial, final = 0.12644 8.79315e-09 Final line search alpha, max atom move = 1 8.79315e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27964 | 0.27964 | 0.27964 | 0.0 | 78.62 Neigh | 0.013743 | 0.013743 | 0.013743 | 0.0 | 3.86 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 4.22 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.08 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.20 Other | | 0.04629 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 50 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 : 587647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587647 -438.68142 -438.68142 -1.4288827 -5.9590606 -4.1046791 5.7770914 -438.68142 0 587700 -438.68143 -438.68143 -0.073883705 0.36375384 -2.4637537e-05 -0.58538032 -438.68143 0 587800 -438.68144 -438.68144 1.8609776 2.5813507 -0.517884 3.5194661 -438.68144 0 587900 -438.68144 -438.68144 0.079848496 0.19471199 0.065151376 -0.020317882 -438.68144 0 588000 -438.68144 -438.68144 1.3018145 2.2260201 0.21890754 1.4605158 -438.68144 0 588100 -438.68144 -438.68144 -0.019773145 -0.047583056 -0.23546713 0.22373075 -438.68144 0 588200 -438.68144 -438.68144 -0.0075695671 -0.0044375717 -0.0041080509 -0.014163079 -438.68144 0 588300 -438.68144 -438.68144 -0.0033949256 -0.0024225768 -0.0051756692 -0.0025865308 -438.68144 0 588400 -438.68144 -438.68144 -2.2338566e-07 2.8442155e-05 -1.8567975e-05 -1.0544337e-05 -438.68144 0 588500 -438.68144 -438.68144 1.5062839e-07 1.4889494e-07 4.1790916e-08 2.6119932e-07 -438.68144 0 588600 -438.68144 -438.68144 3.5761353e-09 2.7265348e-09 1.9526256e-08 -1.1524385e-08 -438.68144 0 588653 -438.68144 -438.68144 -6.3621521e-10 -5.1215153e-09 -2.3627824e-10 3.4491479e-09 -438.68144 0 Loop time of 0.452008 on 1 procs for 1006 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 = -438.681421794 -438.681435785 -438.681435785 Force two-norm initial, final = 0.0178346 8.3691e-12 Force max component initial, final = 0.00733868 6.30725e-12 Final line search alpha, max atom move = 1 6.30725e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37246 | 0.37246 | 0.37246 | 0.0 | 82.40 Neigh | 0.0051255 | 0.0051255 | 0.0051255 | 0.0 | 1.13 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 3.82 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.07 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.19 Other | | 0.05596 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 588653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588653 -438.69745 -438.69745 21.531733 89.070173 55.138667 -79.613642 -438.69745 0 588700 -438.69749 -438.69749 -1.4361191 -1.8380429 -0.29289896 -2.1774154 -438.69749 0 588800 -438.69749 -438.69749 -0.097564757 -1.4990636 0.082808712 1.1235606 -438.69749 0 588900 -438.69749 -438.69749 -0.1414841 -0.92418104 -0.057642965 0.5573717 -438.69749 0 589000 -438.69749 -438.69749 -0.019034367 -0.055456093 -0.0063893349 0.0047423268 -438.69749 0 589100 -438.69749 -438.69749 0.00044794496 0.0014670286 0.0007979227 -0.00092111641 -438.69749 0 589139 -438.69749 -438.69749 -7.0909598e-05 0.00010324089 -0.00016653382 -0.00014943587 -438.69749 0 Loop time of 0.244046 on 1 procs for 486 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 = -438.697452523 -438.697494629 -438.697494629 Force two-norm initial, final = 0.163529 3.21702e-07 Force max component initial, final = 0.109691 2.05086e-07 Final line search alpha, max atom move = 1 2.05086e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17895 | 0.17895 | 0.17895 | 0.0 | 73.33 Neigh | 0.010372 | 0.010372 | 0.010372 | 0.0 | 4.25 Comm | 0.0094676 | 0.0094676 | 0.0094676 | 0.0 | 3.88 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.09 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.20 Other | | 0.04456 | | | 18.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 589139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589139 -438.72901 -438.72901 67.215886 200.48833 127.65775 -126.49841 -438.72901 0 589200 -438.7291 -438.7291 4.1240122 0.11556275 9.6855956 2.5708783 -438.7291 0 589300 -438.72911 -438.72911 -1.0800836 -0.72890174 1.0195276 -3.5308765 -438.72911 0 589400 -438.72911 -438.72911 -0.37947851 -0.19786947 -0.55734719 -0.38321886 -438.72911 0 589500 -438.72911 -438.72911 -0.017356264 -0.015260552 -0.015745267 -0.021062973 -438.72911 0 589600 -438.72911 -438.72911 1.0571976e-05 1.2496229e-05 1.1149683e-05 8.0700152e-06 -438.72911 0 589697 -438.72911 -438.72911 9.7206224e-08 9.1769956e-08 6.2589231e-08 1.3725948e-07 -438.72911 0 Loop time of 0.418407 on 1 procs for 558 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.729013738 -438.729106656 -438.729106656 Force two-norm initial, final = 0.332895 3.33903e-10 Force max component initial, final = 0.246906 1.69069e-10 Final line search alpha, max atom move = 1 1.69069e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32357 | 0.32357 | 0.32357 | 0.0 | 77.33 Neigh | 0.034008 | 0.034008 | 0.034008 | 0.0 | 8.13 Comm | 0.012874 | 0.012874 | 0.012874 | 0.0 | 3.08 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.06 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.14 Other | | 0.04711 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 589697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589697 -438.77345 -438.77345 122.31789 314.11549 198.95884 -146.12067 -438.77345 0 589700 -438.77352 -438.77352 -7.5259684 -2.9984388 -16.587397 -2.9920696 -438.77352 0 589800 -438.77359 -438.77359 -0.53950664 -0.88110672 -0.298713 -0.43870019 -438.77359 0 589900 -438.77359 -438.77359 0.034778439 0.025518953 0.018435936 0.060380427 -438.77359 0 590000 -438.77359 -438.77359 0.020790496 0.0023093795 0.020085467 0.039976642 -438.77359 0 590100 -438.77359 -438.77359 0.00452667 -0.011473247 0.024512743 0.00054051439 -438.77359 0 590200 -438.77359 -438.77359 9.3516021e-05 0.00015600653 -0.00020979425 0.00033433578 -438.77359 0 590300 -438.77359 -438.77359 0.00057301082 -0.00067627211 0.0017114019 0.00068390268 -438.77359 0 590400 -438.77359 -438.77359 3.1241921e-06 -2.6283861e-06 1.7465594e-05 -5.4646317e-06 -438.77359 0 590436 -438.77359 -438.77359 6.3800849e-06 7.2340898e-05 -3.6178439e-05 -1.7022204e-05 -438.77359 0 Loop time of 0.329744 on 1 procs for 739 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 = -438.773450107 -438.773590073 -438.773590073 Force two-norm initial, final = 0.493022 1.02187e-07 Force max component initial, final = 0.386854 8.90808e-08 Final line search alpha, max atom move = 1 8.90808e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25885 | 0.25885 | 0.25885 | 0.0 | 78.50 Neigh | 0.016084 | 0.016084 | 0.016084 | 0.0 | 4.88 Comm | 0.013828 | 0.013828 | 0.013828 | 0.0 | 4.19 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.07 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.20 Other | | 0.04009 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 590436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590436 -438.82821 -438.82821 177.61359 414.56987 266.05174 -147.78085 -438.82821 0 590500 -438.82838 -438.82838 1.7779815 1.3436913 1.6103534 2.3798998 -438.82838 0 590600 -438.82839 -438.82839 -0.035014298 -0.53102356 0.51234474 -0.086364079 -438.82839 0 590700 -438.82839 -438.82839 0.007377826 0.020857459 -0.014487069 0.015763088 -438.82839 0 590800 -438.82839 -438.82839 0.0092010381 0.0095681858 0.0078494867 0.010185442 -438.82839 0 590900 -438.82839 -438.82839 0.00014477568 -0.0003272446 2.5124049e-05 0.00073644759 -438.82839 0 591000 -438.82839 -438.82839 1.6195441e-06 -1.1904581e-05 7.5039643e-06 9.2592486e-06 -438.82839 0 591100 -438.82839 -438.82839 1.2096468e-06 7.0599758e-07 -1.1316323e-06 4.054575e-06 -438.82839 0 591179 -438.82839 -438.82839 4.7255344e-07 2.7376753e-07 2.6960029e-07 8.742925e-07 -438.82839 0 Loop time of 0.357029 on 1 procs for 743 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 = -438.828212208 -438.828388321 -438.828388321 Force two-norm initial, final = 0.634136 1.1784e-09 Force max component initial, final = 0.510603 1.07719e-09 Final line search alpha, max atom move = 1 1.07719e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28266 | 0.28266 | 0.28266 | 0.0 | 79.17 Neigh | 0.011719 | 0.011719 | 0.011719 | 0.0 | 3.28 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 4.16 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.07 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.19 Other | | 0.04686 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 591179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591179 -438.89064 -438.89064 180.78018 429.81954 294.41807 -181.89706 -438.89064 0 591200 -438.89087 -438.89087 9.5384358 -10.502634 29.8398 9.2781415 -438.89087 0 591300 -438.8909 -438.8909 1.6554684 -0.33930283 5.5659058 -0.26019781 -438.8909 0 591400 -438.8909 -438.8909 0.45012592 0.23115391 0.68621129 0.43301257 -438.8909 0 591500 -438.8909 -438.8909 -0.0096926687 0.019126507 -0.051249072 0.003044559 -438.8909 0 591600 -438.8909 -438.8909 0.0001933979 -0.0030748711 0.0041133573 -0.00045829252 -438.8909 0 591700 -438.8909 -438.8909 2.9701001e-06 2.193274e-06 2.7420805e-06 3.9749458e-06 -438.8909 0 591800 -438.8909 -438.8909 -5.3161096e-08 -1.1986802e-07 6.313335e-08 -1.0274862e-07 -438.8909 0 591830 -438.8909 -438.8909 8.5639807e-09 1.424076e-08 8.7005023e-09 2.75068e-09 -438.8909 0 Loop time of 0.422331 on 1 procs for 651 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 = -438.890640813 -438.890901985 -438.890901985 Force two-norm initial, final = 0.681004 2.65009e-11 Force max component initial, final = 0.529438 1.75383e-11 Final line search alpha, max atom move = 1 1.75383e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 80.96 Neigh | 0.012045 | 0.012045 | 0.012045 | 0.0 | 2.85 Comm | 0.013421 | 0.013421 | 0.013421 | 0.0 | 3.18 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.09 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.15 Other | | 0.05392 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 591830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591830 -438.9533 -438.9533 62.317173 263.80746 224.0474 -300.90333 -438.9533 0 591900 -438.95395 -438.95395 10.461429 26.383042 9.3287253 -4.32748 -438.95395 0 592000 -438.95397 -438.95397 -0.25889162 -0.56698768 -0.4824259 0.27273873 -438.95397 0 592100 -438.95398 -438.95398 -2.075015 -2.100684 -0.8908132 -3.2335478 -438.95398 0 592200 -438.95398 -438.95398 -0.043583013 -0.027585766 -0.059863748 -0.043299524 -438.95398 0 592300 -438.95398 -438.95398 0.0025279759 0.0022376465 0.0025989074 0.0027473736 -438.95398 0 592400 -438.95398 -438.95398 1.3503902e-05 -0.00015082636 0.00014505844 4.6279625e-05 -438.95398 0 592500 -438.95398 -438.95398 -2.2898877e-05 -4.5514721e-05 -1.5116541e-05 -8.0653685e-06 -438.95398 0 592600 -438.95398 -438.95398 1.3192475e-08 1.5563388e-07 -1.1548458e-08 -1.04508e-07 -438.95398 0 592662 -438.95398 -438.95398 2.3327926e-07 2.8105955e-07 1.2203391e-07 2.9674432e-07 -438.95398 0 Loop time of 0.418794 on 1 procs for 832 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 = -438.953300936 -438.953977237 -438.953977237 Force two-norm initial, final = 0.571699 5.26081e-10 Force max component initial, final = 0.370681 3.65673e-10 Final line search alpha, max atom move = 1 3.65673e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31544 | 0.31544 | 0.31544 | 0.0 | 75.32 Neigh | 0.030921 | 0.030921 | 0.030921 | 0.0 | 7.38 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 4.61 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.06 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.20 Other | | 0.05203 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 133 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 : 592662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592662 -439.00584 -439.00584 -146.41799 1.8479291 29.7802 -470.88208 -439.00584 0 592700 -439.00738 -439.00738 0.94164891 22.916744 40.087211 -60.179009 -439.00738 0 592800 -439.00747 -439.00747 1.9892217 3.4089157 5.6163771 -3.0576276 -439.00747 0 592900 -439.00749 -439.00749 -0.25211636 0.020906044 -0.24301293 -0.53424221 -439.00749 0 593000 -439.00749 -439.00749 -0.058861649 0.212379 0.027168299 -0.41613225 -439.00749 0 593100 -439.00749 -439.00749 0.22404223 0.17226649 0.23650407 0.26335614 -439.00749 0 593200 -439.00749 -439.00749 0.04186693 0.082977578 0.017127125 0.025496087 -439.00749 0 593300 -439.00749 -439.00749 0.22407576 0.12152641 0.3302807 0.22042016 -439.00749 0 593400 -439.00749 -439.00749 -0.020065345 -0.043987911 0.010261206 -0.026469329 -439.00749 0 593500 -439.00749 -439.00749 0.013551614 0.018813446 -0.0081635288 0.030004926 -439.00749 0 593583 -439.00749 -439.00749 -0.00083282961 -0.0012022363 -0.00093638331 -0.0003598692 -439.00749 0 Loop time of 0.437613 on 1 procs for 921 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 = -439.005844148 -439.007486092 -439.007486092 Force two-norm initial, final = 0.59845 2.23865e-06 Force max component initial, final = 0.580093 1.48076e-06 Final line search alpha, max atom move = 1 1.48076e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33312 | 0.33312 | 0.33312 | 0.0 | 76.12 Neigh | 0.029256 | 0.029256 | 0.029256 | 0.0 | 6.69 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 4.44 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.07 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.19 Other | | 0.05467 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 114 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 : 593583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593583 -439.04233 -439.04233 -217.99796 3.6789414 -152.68933 -504.9835 -439.04233 0 593600 -439.04385 -439.04385 148.462 207.91641 198.73605 38.733534 -439.04385 0 593700 -439.04431 -439.04431 14.36845 34.299249 14.192261 -5.3861623 -439.04431 0 593800 -439.04434 -439.04434 1.926933 -0.75669026 3.3127101 3.2247792 -439.04434 0 593900 -439.04434 -439.04434 -0.59698179 -1.0976443 -0.27662032 -0.41668075 -439.04434 0 594000 -439.04434 -439.04434 0.011298043 0.078910805 -0.00031313544 -0.04470354 -439.04434 0 594100 -439.04434 -439.04434 -0.0089787469 -0.019265335 0.0084206311 -0.016091537 -439.04434 0 594145 -439.04434 -439.04434 -0.0011346428 0.013473419 -0.0024227462 -0.014454601 -439.04434 0 Loop time of 0.317342 on 1 procs for 562 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 = -439.042332736 -439.044338143 -439.044338143 Force two-norm initial, final = 0.667739 2.75981e-05 Force max component initial, final = 0.622036 1.78062e-05 Final line search alpha, max atom move = 1 1.78062e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21486 | 0.21486 | 0.21486 | 0.0 | 67.71 Neigh | 0.048557 | 0.048557 | 0.048557 | 0.0 | 15.30 Comm | 0.016199 | 0.016199 | 0.016199 | 0.0 | 5.10 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.07 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.18 Other | | 0.03694 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 185 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 : 594145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594145 -439.05991 -439.05991 -106.61136 296.35885 -247.44026 -368.75266 -439.05991 0 594200 -439.06124 -439.06124 29.269135 34.002314 20.454907 33.350185 -439.06124 0 594300 -439.06129 -439.06129 -3.0509608 -3.9632349 -4.5708128 -0.61883469 -439.06129 0 594400 -439.06129 -439.06129 -0.20803243 -0.15491549 -0.3340442 -0.13513761 -439.06129 0 594500 -439.06129 -439.06129 -0.17217306 0.0084774494 -0.15154001 -0.37345663 -439.06129 0 594600 -439.06129 -439.06129 0.011913564 0.014422267 0.029377498 -0.008059074 -439.06129 0 594650 -439.06129 -439.06129 0.00017995411 0.00021354945 0.0001931274 0.00013318547 -439.06129 0 Loop time of 0.331917 on 1 procs for 505 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 = -439.059913759 -439.061292646 -439.061292646 Force two-norm initial, final = 0.66729 4.25131e-07 Force max component initial, final = 0.454148 2.62833e-07 Final line search alpha, max atom move = 1 2.62833e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26104 | 0.26104 | 0.26104 | 0.0 | 78.65 Neigh | 0.026811 | 0.026811 | 0.026811 | 0.0 | 8.08 Comm | 0.012264 | 0.012264 | 0.012264 | 0.0 | 3.69 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.06 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.14 Other | | 0.03114 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 102 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 : 594650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594650 -439.05653 -439.05653 91.220402 656.19209 -253.57481 -128.95607 -439.05653 0 594700 -439.05728 -439.05728 -15.996875 -33.33923 -1.1352419 -13.516153 -439.05728 0 594800 -439.05732 -439.05732 0.72083118 2.1189238 0.54283104 -0.49926131 -439.05732 0 594900 -439.05733 -439.05733 0.088328353 0.93437885 0.035200284 -0.70459408 -439.05733 0 595000 -439.05733 -439.05733 -0.015366594 0.017749808 -0.0083908135 -0.055458778 -439.05733 0 595100 -439.05733 -439.05733 0.047969423 0.014745259 0.0041197891 0.12504322 -439.05733 0 595200 -439.05733 -439.05733 0.022888783 0.033231253 0.021589453 0.013845643 -439.05733 0 595300 -439.05733 -439.05733 0.043294358 0.057724232 0.043189191 0.02896965 -439.05733 0 595400 -439.05733 -439.05733 0.0039567653 -0.02715998 0.0015077373 0.037522539 -439.05733 0 595500 -439.05733 -439.05733 0.0033626113 0.0031106997 0.0039660856 0.0030110487 -439.05733 0 595526 -439.05733 -439.05733 7.3082655e-05 0.00026708849 -0.00046745697 0.00041961645 -439.05733 0 Loop time of 0.426263 on 1 procs for 876 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 = -439.056532701 -439.057329989 -439.057329989 Force two-norm initial, final = 0.882837 1.16083e-06 Force max component initial, final = 0.808055 5.75983e-07 Final line search alpha, max atom move = 1 5.75983e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3227 | 0.3227 | 0.3227 | 0.0 | 75.70 Neigh | 0.030288 | 0.030288 | 0.030288 | 0.0 | 7.11 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 4.59 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.20 Other | | 0.05245 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 108 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 : 595526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595526 -439.03928 -439.03928 201.75882 730.34623 -201.82405 76.754271 -439.03928 0 595600 -439.03994 -439.03994 4.8161472 -0.50951144 8.3592912 6.5986619 -439.03994 0 595700 -439.03996 -439.03996 -13.979436 -16.509127 -19.167736 -6.2614449 -439.03996 0 595800 -439.03997 -439.03997 1.0727147 1.4677799 0.90051285 0.8498514 -439.03997 0 595900 -439.03997 -439.03997 -0.28473025 -0.41940318 -0.24401675 -0.19077082 -439.03997 0 596000 -439.03997 -439.03997 0.21818667 0.1758097 0.29437342 0.18437688 -439.03997 0 596100 -439.03997 -439.03997 0.00017558758 0.0042393122 -0.005923595 0.0022110455 -439.03997 0 596200 -439.03997 -439.03997 -0.0097061361 -0.010216087 -0.0033032231 -0.015599098 -439.03997 0 596300 -439.03997 -439.03997 2.7723092e-06 -6.4717319e-06 -1.3197254e-05 2.7985914e-05 -439.03997 0 596400 -439.03997 -439.03997 1.4328727e-08 1.3416907e-07 -2.4608049e-08 -6.6574842e-08 -439.03997 0 596500 -439.03997 -439.03997 -2.7847448e-08 -3.9459568e-08 -3.8807258e-08 -5.2755191e-09 -439.03997 0 596578 -439.03997 -439.03997 -1.1673756e-09 -4.1219224e-10 -3.4076804e-09 3.1774576e-10 -439.03997 0 Loop time of 0.685555 on 1 procs for 1052 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 = -439.03928199 -439.039971489 -439.039971489 Force two-norm initial, final = 0.938982 6.03722e-12 Force max component initial, final = 0.899397 4.19937e-12 Final line search alpha, max atom move = 1 4.19937e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54967 | 0.54967 | 0.54967 | 0.0 | 80.18 Neigh | 0.024705 | 0.024705 | 0.024705 | 0.0 | 3.60 Comm | 0.039979 | 0.039979 | 0.039979 | 0.0 | 5.83 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.05 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.16 Other | | 0.06974 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 102 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 : 596578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596578 -439.02728 -439.02728 103.3987 391.70883 -178.97698 97.46424 -439.02728 0 596600 -439.0277 -439.0277 -22.731938 -32.714158 -42.086649 6.6049938 -439.0277 0 596700 -439.02777 -439.02777 -5.1875192 -8.8258719 -10.524021 3.7873356 -439.02777 0 596800 -439.02777 -439.02777 0.86435244 0.85614989 1.3035107 0.43339669 -439.02777 0 596900 -439.02778 -439.02778 0.36610552 1.001264 0.65293259 -0.55588002 -439.02778 0 597000 -439.02778 -439.02778 0.079193188 0.0042300101 0.064535087 0.16881447 -439.02778 0 597063 -439.02778 -439.02778 0.0041731357 0.0019410762 0.040721952 -0.030143621 -439.02778 0 Loop time of 0.496721 on 1 procs for 485 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.027280514 -439.02777735 -439.02777735 Force two-norm initial, final = 0.546069 6.74386e-05 Force max component initial, final = 0.482459 5.01798e-05 Final line search alpha, max atom move = 1 5.01798e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37382 | 0.37382 | 0.37382 | 0.0 | 75.26 Neigh | 0.055928 | 0.055928 | 0.055928 | 0.0 | 11.26 Comm | 0.029365 | 0.029365 | 0.029365 | 0.0 | 5.91 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.05 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.11 Other | | 0.03682 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 109 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 : 597063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597063 -439.02681 -439.02681 -128.06624 -194.53557 -189.35937 -0.30378337 -439.02681 0 597100 -439.02686 -439.02686 -0.53158884 -0.24269779 -0.2844811 -1.0675876 -439.02686 0 597200 -439.02686 -439.02686 -0.93958176 -1.9270834 -4.0158905 3.1242286 -439.02686 0 597300 -439.02686 -439.02686 -0.12398735 -0.21661632 0.086073285 -0.24141901 -439.02686 0 597369 -439.02686 -439.02686 -0.0039417018 -0.069178032 0.054678151 0.0026747759 -439.02686 0 Loop time of 0.133414 on 1 procs for 306 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 = -439.026808977 -439.026863679 -439.026863679 Force two-norm initial, final = 0.334969 0.00012705 Force max component initial, final = 0.239634 8.52169e-05 Final line search alpha, max atom move = 1 8.52169e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1026 | 0.1026 | 0.1026 | 0.0 | 76.91 Neigh | 0.0088871 | 0.0088871 | 0.0088871 | 0.0 | 6.66 Comm | 0.0057652 | 0.0057652 | 0.0057652 | 0.0 | 4.32 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.07 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.22 Other | | 0.01578 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 597369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597369 -439.01646 -439.01646 -242.48525 -590.85043 -181.60665 45.001329 -439.01646 0 597400 -439.01671 -439.01671 9.1429091 8.606 16.472513 2.3502148 -439.01671 0 597500 -439.01671 -439.01671 0.29098489 0.11076865 0.079868531 0.68231748 -439.01671 0 597600 -439.01671 -439.01671 0.27046681 0.31356778 0.29636034 0.20147231 -439.01671 0 597700 -439.01671 -439.01671 0.031072144 0.026256638 0.064302523 0.002657272 -439.01671 0 597800 -439.01671 -439.01671 0.0096397356 0.056230618 0.011852753 -0.039164164 -439.01671 0 597895 -439.01671 -439.01671 -0.030096221 -0.01857694 -0.048405282 -0.023306442 -439.01671 0 Loop time of 0.23685 on 1 procs for 526 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 = -439.016457413 -439.016714977 -439.016714977 Force two-norm initial, final = 0.764156 7.33065e-05 Force max component initial, final = 0.727773 5.96081e-05 Final line search alpha, max atom move = 1 5.96081e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18598 | 0.18598 | 0.18598 | 0.0 | 78.52 Neigh | 0.0089941 | 0.0089941 | 0.0089941 | 0.0 | 3.80 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 4.35 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.06 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.20 Other | | 0.03094 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 597895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597895 -438.97598 -438.97598 -113.5058 -523.5647 -123.27175 306.31905 -438.97598 0 597900 -438.97625 -438.97625 -54.793569 -82.429301 -127.63256 45.681153 -438.97625 0 598000 -438.977 -438.977 -3.1862674 1.243409 -2.9128627 -7.8893485 -438.977 0 598100 -438.97702 -438.97702 -1.0761334 -0.76550996 2.1787282 -4.6416186 -438.97702 0 598200 -438.97702 -438.97702 -0.23253734 -0.63071899 1.9686348 -2.0355278 -438.97702 0 598300 -438.97702 -438.97702 -0.036672384 -0.0069474797 -0.074712474 -0.0283572 -438.97702 0 598400 -438.97702 -438.97702 0.08964728 0.097350094 0.10282004 0.0687717 -438.97702 0 598412 -438.97702 -438.97702 0.016874182 0.0028672554 0.019941975 0.027813314 -438.97702 0 Loop time of 0.309445 on 1 procs for 517 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 = -438.975979705 -438.97701996 -438.97701996 Force two-norm initial, final = 0.770709 4.81749e-05 Force max component initial, final = 0.644798 3.42394e-05 Final line search alpha, max atom move = 1 3.42394e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22573 | 0.22573 | 0.22573 | 0.0 | 72.95 Neigh | 0.02699 | 0.02699 | 0.02699 | 0.0 | 8.72 Comm | 0.024475 | 0.024475 | 0.024475 | 0.0 | 7.91 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.06 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.16 Other | | 0.03157 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 598412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598412 -438.90607 -438.90607 26.512533 -365.70868 -89.701527 534.94781 -438.90607 0 598500 -438.90789 -438.90789 8.7526604 10.667708 6.4065838 9.1836892 -438.90789 0 598600 -438.90792 -438.90792 -0.44112957 -0.48829784 -0.34488454 -0.49020633 -438.90792 0 598700 -438.90792 -438.90792 -0.56380955 -0.64657334 -0.77321612 -0.2716392 -438.90792 0 598800 -438.90792 -438.90792 1.2753075 1.8840141 1.107513 0.83439529 -438.90792 0 598900 -438.90792 -438.90792 -0.022806094 -0.045246666 -0.01014364 -0.013027977 -438.90792 0 599000 -438.90792 -438.90792 -0.052365748 -0.051524391 -0.047315585 -0.058257267 -438.90792 0 599100 -438.90792 -438.90792 -0.045633572 -0.02627653 -0.062269367 -0.048354818 -438.90792 0 599200 -438.90792 -438.90792 -0.0038961885 -0.017903901 0.0088139979 -0.0025986622 -438.90792 0 599249 -438.90792 -438.90792 0.0021913803 0.0009458782 0.0017617303 0.0038665323 -438.90792 0 Loop time of 0.616679 on 1 procs for 837 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.906068142 -438.907921723 -438.907921723 Force two-norm initial, final = 0.821385 5.61945e-06 Force max component initial, final = 0.658772 4.75971e-06 Final line search alpha, max atom move = 1 4.75971e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49003 | 0.49003 | 0.49003 | 0.0 | 79.46 Neigh | 0.025287 | 0.025287 | 0.025287 | 0.0 | 4.10 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 3.12 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.04 Modify | 0.0082037 | 0.0082037 | 0.0082037 | 0.0 | 1.33 Other | | 0.07367 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 599249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599249 -438.87033 -438.87033 -31.627339 90.107654 -410.88382 225.89415 -438.87033 0 599300 -438.8707 -438.8707 -1.4425135 0.086893083 0.2548877 -4.6693213 -438.8707 0 599400 -438.87071 -438.87071 0.223619 0.1024363 0.26760817 0.30081253 -438.87071 0 599500 -438.87071 -438.87071 -0.16750902 -0.20102294 -0.32877302 0.02726892 -438.87071 0 599600 -438.87071 -438.87071 0.039285672 0.024921997 0.097781678 -0.0048466586 -438.87071 0 599700 -438.87071 -438.87071 -0.04655733 -0.054307215 -0.060600624 -0.02476415 -438.87071 0 599723 -438.87071 -438.87071 0.015564638 0.015868251 0.028506677 0.0023189863 -438.87071 0 Loop time of 0.417477 on 1 procs for 474 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 = -438.870333863 -438.870712685 -438.870712685 Force two-norm initial, final = 0.590881 5.56836e-05 Force max component initial, final = 0.506004 3.51201e-05 Final line search alpha, max atom move = 1 3.51201e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34084 | 0.34084 | 0.34084 | 0.0 | 81.64 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 6.38 Comm | 0.0099194 | 0.0099194 | 0.0099194 | 0.0 | 2.38 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.11 Other | | 0.03953 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 55 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 : 599723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599723 -438.77728 -438.77728 -43.07767 -542.63091 -135.89603 549.29393 -438.77728 0 599800 -438.77908 -438.77908 -25.600968 -0.34755296 -38.922266 -37.533085 -438.77908 0 599900 -438.77912 -438.77912 1.3634526 0.94312971 1.7354176 1.4118104 -438.77912 0 600000 -438.77913 -438.77913 -0.087405864 -0.14200972 -0.19663725 0.076429373 -438.77913 0 600100 -438.77913 -438.77913 0.013618688 0.14713732 -0.56897015 0.46268889 -438.77913 0 600200 -438.77913 -438.77913 -0.0014030838 -0.0094162925 0.0018521676 0.0033548735 -438.77913 0 600300 -438.77913 -438.77913 -2.8027164e-05 -1.0899171e-06 -6.9593691e-05 -1.3397884e-05 -438.77913 0 600400 -438.77913 -438.77913 -9.665874e-07 -2.4959056e-08 -1.0404011e-06 -1.8344021e-06 -438.77913 0 600465 -438.77913 -438.77913 7.3867434e-10 -9.4388184e-08 1.6621565e-07 -6.9611441e-08 -438.77913 0 Loop time of 0.323618 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 = -438.777283186 -438.779126452 -438.779126452 Force two-norm initial, final = 0.977681 2.87264e-10 Force max component initial, final = 0.676446 2.04677e-10 Final line search alpha, max atom move = 1 2.04677e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24319 | 0.24319 | 0.24319 | 0.0 | 75.15 Neigh | 0.027815 | 0.027815 | 0.027815 | 0.0 | 8.60 Comm | 0.014016 | 0.014016 | 0.014016 | 0.0 | 4.33 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.06 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.19 Other | | 0.03779 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 124 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 : 600465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600465 -438.69212 -438.69212 -43.669204 -524.51563 -145.87617 539.38418 -438.69212 0 600500 -438.69361 -438.69361 -14.431092 -43.865064 -26.691186 27.262974 -438.69361 0 600600 -438.69373 -438.69373 -59.931873 -35.399137 -96.28889 -48.107592 -438.69373 0 600700 -438.69374 -438.69374 -1.3090837 -2.0162632 -0.20084402 -1.710144 -438.69374 0 600800 -438.69374 -438.69374 0.013049409 -0.029555778 0.028275957 0.040428047 -438.69374 0 600900 -438.69374 -438.69374 0.058008522 0.063463266 0.038329747 0.072232552 -438.69374 0 601000 -438.69374 -438.69374 -0.00034801659 -0.00025824814 -0.0012465728 0.00046077118 -438.69374 0 601100 -438.69374 -438.69374 -0.00039834583 -0.00032659435 -0.00029531141 -0.00057313174 -438.69374 0 601200 -438.69374 -438.69374 -1.3243687e-06 5.2850134e-05 -9.2068548e-06 -4.7616385e-05 -438.69374 0 601214 -438.69374 -438.69374 6.2334669e-06 1.6220193e-05 1.7978695e-05 -1.5498486e-05 -438.69374 0 Loop time of 0.376595 on 1 procs for 749 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 = -438.692116306 -438.693735551 -438.693735551 Force two-norm initial, final = 0.954916 3.54565e-08 Force max component initial, final = 0.664242 2.21393e-08 Final line search alpha, max atom move = 1 2.21393e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28405 | 0.28405 | 0.28405 | 0.0 | 75.43 Neigh | 0.031023 | 0.031023 | 0.031023 | 0.0 | 8.24 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 4.37 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.05 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.19 Other | | 0.04415 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 120 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 : 601214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601214 -438.6188 -438.6188 22.102312 -404.09985 -89.705516 560.1123 -438.6188 0 601300 -438.62038 -438.62038 -7.2799638 -10.895179 -10.517304 -0.4274082 -438.62038 0 601400 -438.62042 -438.62042 0.14810425 0.034614746 0.67357356 -0.26387557 -438.62042 0 601500 -438.62042 -438.62042 -0.24462187 -0.31009254 -0.180939 -0.24283408 -438.62042 0 601600 -438.62042 -438.62042 0.0017623465 0.0022437055 0.0044035714 -0.0013602374 -438.62042 0 601700 -438.62042 -438.62042 -0.0030274266 -0.0043072642 -0.0019563039 -0.0028187118 -438.62042 0 601800 -438.62042 -438.62042 -7.0656926e-06 1.6501971e-05 0.00011854539 -0.00015624443 -438.62042 0 601900 -438.62042 -438.62042 -6.5671435e-07 5.9332321e-07 -3.4832513e-07 -2.2151411e-06 -438.62042 0 602000 -438.62042 -438.62042 -2.9071079e-08 -1.9111985e-08 -2.6758966e-08 -4.1342287e-08 -438.62042 0 602100 -438.62042 -438.62042 1.4855693e-09 9.2826271e-10 1.1465766e-09 2.3818687e-09 -438.62042 0 602178 -438.62042 -438.62042 -2.8895231e-09 -6.0429383e-09 -5.0050829e-09 2.3794518e-09 -438.62042 0 Loop time of 0.514944 on 1 procs for 964 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 = -438.618798348 -438.620418314 -438.620418314 Force two-norm initial, final = 0.871239 1.04361e-11 Force max component initial, final = 0.689768 7.44493e-12 Final line search alpha, max atom move = 1 7.44493e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39242 | 0.39242 | 0.39242 | 0.0 | 76.21 Neigh | 0.031224 | 0.031224 | 0.031224 | 0.0 | 6.06 Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 4.05 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.05 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.18 Other | | 0.06928 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 602178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602178 -438.55837 -438.55837 77.344298 -280.2458 -35.316195 547.59489 -438.55837 0 602200 -438.55963 -438.55963 -197.2786 -238.44193 -228.58125 -124.8126 -438.55963 0 602300 -438.55985 -438.55985 -1.2799949 -1.2821638 -1.3676938 -1.1901271 -438.55985 0 602400 -438.55986 -438.55986 -2.368802 -4.4603227 0.17490379 -2.8209872 -438.55986 0 602500 -438.55986 -438.55986 -0.35698939 -0.60928982 -0.12548702 -0.33619133 -438.55986 0 602600 -438.55986 -438.55986 -0.12570064 -0.11055458 -0.10645154 -0.1600958 -438.55986 0 602700 -438.55986 -438.55986 0.00068426086 0.00065912016 0.00062039956 0.00077326284 -438.55986 0 602800 -438.55986 -438.55986 1.8122858e-06 5.8455342e-07 2.7695185e-06 2.0827854e-06 -438.55986 0 602900 -438.55986 -438.55986 -1.6686929e-08 -1.3243614e-08 -2.2739242e-08 -1.4077931e-08 -438.55986 0 603000 -438.55986 -438.55986 -2.4363986e-09 2.4917898e-10 8.6622937e-10 -8.4246041e-09 -438.55986 0 603021 -438.55986 -438.55986 -2.3583946e-09 -3.0659155e-09 -3.1367725e-09 -8.7249585e-10 -438.55986 0 Loop time of 0.616605 on 1 procs for 843 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 = -438.558372459 -438.559859884 -438.559859884 Force two-norm initial, final = 0.77378 5.67534e-12 Force max component initial, final = 0.674381 3.86315e-12 Final line search alpha, max atom move = 1 3.86315e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47664 | 0.47664 | 0.47664 | 0.0 | 77.30 Neigh | 0.068825 | 0.068825 | 0.068825 | 0.0 | 11.16 Comm | 0.018625 | 0.018625 | 0.018625 | 0.0 | 3.02 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.05 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.14 Other | | 0.05134 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 152 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 : 603021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603021 -438.51195 -438.51195 91.064264 -192.14315 -11.445484 476.78143 -438.51195 0 603100 -438.51304 -438.51304 9.5220409 10.535087 13.582422 4.4486131 -438.51304 0 603200 -438.51306 -438.51306 -0.43496378 -0.33662031 -0.06473192 -0.90353913 -438.51306 0 603300 -438.51306 -438.51306 -0.48383674 -0.88810068 -0.7838309 0.22042137 -438.51306 0 603400 -438.51306 -438.51306 -1.2352667 -1.6369521 -0.75667507 -1.3121729 -438.51306 0 603500 -438.51306 -438.51306 -0.034217792 -0.026241794 -0.097955482 0.021543899 -438.51306 0 603600 -438.51306 -438.51306 -0.011157631 0.011604995 -0.020045898 -0.025031989 -438.51306 0 603700 -438.51306 -438.51306 -0.0048923043 -0.016218623 -0.0053413216 0.0068830319 -438.51306 0 603800 -438.51306 -438.51306 -4.2111664e-06 2.0532944e-05 -4.1643707e-05 8.4772638e-06 -438.51306 0 603900 -438.51306 -438.51306 -2.1831449e-09 -2.5058595e-08 -2.7632289e-08 4.6141448e-08 -438.51306 0 604000 -438.51306 -438.51306 1.4998617e-08 8.2508385e-09 2.0765308e-08 1.5979704e-08 -438.51306 0 604077 -438.51306 -438.51306 -4.3962586e-09 -1.0690428e-08 -2.6288608e-10 -2.2354614e-09 -438.51306 0 Loop time of 0.652854 on 1 procs for 1056 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 = -438.511951588 -438.513059882 -438.513059882 Force two-norm initial, final = 0.647047 1.38377e-11 Force max component initial, final = 0.587215 1.31702e-11 Final line search alpha, max atom move = 1 1.31702e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52293 | 0.52293 | 0.52293 | 0.0 | 80.10 Neigh | 0.029389 | 0.029389 | 0.029389 | 0.0 | 4.50 Comm | 0.022109 | 0.022109 | 0.022109 | 0.0 | 3.39 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.04 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.17 Other | | 0.07705 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 113 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 : 604077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604077 -438.47991 -438.47991 75.13662 -125.86214 -9.3827361 360.65474 -438.47991 0 604100 -438.48048 -438.48048 19.225741 6.5458903 -2.9151663 54.0465 -438.48048 0 604200 -438.48055 -438.48055 20.730141 20.929932 19.381585 21.878904 -438.48055 0 604300 -438.48056 -438.48056 -0.055998307 1.582349 -1.0220354 -0.72830846 -438.48056 0 604400 -438.48056 -438.48056 -0.10087385 0.24438154 -0.38817569 -0.1588274 -438.48056 0 604500 -438.48056 -438.48056 0.20701298 0.33764654 0.18418399 0.099208415 -438.48056 0 604600 -438.48056 -438.48056 0.045594132 0.027330415 0.061513557 0.047938425 -438.48056 0 604700 -438.48056 -438.48056 0.19921629 0.35751422 0.22081312 0.019321544 -438.48056 0 604800 -438.48056 -438.48056 -0.0084860156 0.0015171147 0.054544892 -0.081520054 -438.48056 0 604900 -438.48056 -438.48056 -0.00074732785 -0.00083547791 -0.001471591 6.5085327e-05 -438.48056 0 605000 -438.48056 -438.48056 -1.8613867e-06 -4.9235401e-06 -1.9562257e-06 1.2956057e-06 -438.48056 0 605100 -438.48056 -438.48056 -1.5766909e-07 9.5305435e-08 -2.2726087e-07 -3.4105182e-07 -438.48056 0 605200 -438.48056 -438.48056 -1.1130791e-09 5.3734465e-08 -1.1747669e-08 -4.5326034e-08 -438.48056 0 605275 -438.48056 -438.48056 6.7685651e-09 -6.804128e-09 1.4151943e-08 1.2957881e-08 -438.48056 0 Loop time of 0.559602 on 1 procs for 1198 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 = -438.47991337 -438.480558665 -438.480558665 Force two-norm initial, final = 0.481626 2.51493e-11 Force max component initial, final = 0.444225 1.7432e-11 Final line search alpha, max atom move = 1 1.7432e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43878 | 0.43878 | 0.43878 | 0.0 | 78.41 Neigh | 0.022697 | 0.022697 | 0.022697 | 0.0 | 4.06 Comm | 0.023812 | 0.023812 | 0.023812 | 0.0 | 4.26 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.06 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.20 Other | | 0.07289 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 93 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 : 605275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605275 -438.46139 -438.46139 40.376115 -79.877769 -12.393581 213.3997 -438.46139 0 605300 -438.46161 -438.46161 12.14265 9.6025613 9.17949 17.645899 -438.46161 0 605400 -438.46164 -438.46164 -1.2083339 -0.19302449 -1.895692 -1.5362852 -438.46164 0 605500 -438.46164 -438.46164 -0.41226232 -0.062047266 0.16579685 -1.3405365 -438.46164 0 605600 -438.46164 -438.46164 -0.030418022 0.10296361 0.020241173 -0.21445885 -438.46164 0 605700 -438.46164 -438.46164 0.0048811639 0.013003083 0.0010062589 0.00063414967 -438.46164 0 605800 -438.46164 -438.46164 0.0013765243 -0.0012795025 0.0054043792 4.6962851e-06 -438.46164 0 605900 -438.46164 -438.46164 3.5604633e-05 -7.7117732e-05 5.1860498e-05 0.00013207113 -438.46164 0 606000 -438.46164 -438.46164 -3.1712126e-07 -5.4861263e-07 -9.6417794e-07 5.614268e-07 -438.46164 0 606100 -438.46164 -438.46164 -5.6062515e-09 6.822391e-09 -1.360442e-08 -1.0036726e-08 -438.46164 0 606200 -438.46164 -438.46164 -7.6121897e-10 -9.7983932e-09 -3.0148025e-10 7.8162166e-09 -438.46164 0 606267 -438.46164 -438.46164 -2.3306896e-10 -1.351796e-09 7.6385755e-10 -1.1126841e-10 -438.46164 0 Loop time of 0.488788 on 1 procs for 992 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 = -438.461393086 -438.461640148 -438.461640148 Force two-norm initial, final = 0.288174 2.2106e-12 Force max component initial, final = 0.262864 1.66532e-12 Final line search alpha, max atom move = 1 1.66532e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37659 | 0.37659 | 0.37659 | 0.0 | 77.05 Neigh | 0.026261 | 0.026261 | 0.026261 | 0.0 | 5.37 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 4.37 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.07 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.20 Other | | 0.06328 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 606267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606267 -438.45504 -438.45504 10.639857 -31.83957 -7.4070532 71.166193 -438.45504 0 606300 -438.45508 -438.45508 -15.964572 -25.226999 -7.0788928 -15.587825 -438.45508 0 606400 -438.45508 -438.45508 -2.2993977 -4.900647 -1.8248944 -0.17265163 -438.45508 0 606500 -438.45508 -438.45508 -1.0022583 -3.7244914 1.3835161 -0.66579945 -438.45508 0 606600 -438.45508 -438.45508 0.051042222 -0.02389272 0.18326463 -0.0062452398 -438.45508 0 606700 -438.45508 -438.45508 0.012007583 0.036210314 -0.030134251 0.029946687 -438.45508 0 606800 -438.45508 -438.45508 0.0015990208 0.0050228221 -0.0062865579 0.0060607983 -438.45508 0 606900 -438.45508 -438.45508 0.00022707108 0.0015278681 -0.00043068522 -0.00041596966 -438.45508 0 607000 -438.45508 -438.45508 -0.00076569634 -0.00068747519 -0.00065300584 -0.00095660798 -438.45508 0 607100 -438.45508 -438.45508 -5.0424641e-08 -6.2340281e-08 -5.1712807e-08 -3.7220835e-08 -438.45508 0 607157 -438.45508 -438.45508 1.1176112e-09 6.2389312e-09 5.1186282e-09 -8.0047258e-09 -438.45508 0 Loop time of 0.479148 on 1 procs for 890 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 = -438.455036901 -438.455082375 -438.455082375 Force two-norm initial, final = 0.100227 2.15985e-11 Force max component initial, final = 0.0876648 9.86019e-12 Final line search alpha, max atom move = 1 9.86019e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36948 | 0.36948 | 0.36948 | 0.0 | 77.11 Neigh | 0.0067694 | 0.0067694 | 0.0067694 | 0.0 | 1.41 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 3.35 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.05 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.18 Other | | 0.08575 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 607157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607157 -438.46031 -438.46031 -7.4983282 26.363923 6.4414552 -55.300363 -438.46031 0 607200 -438.46034 -438.46034 -2.5763989 -0.13588515 -7.4301053 -0.16320623 -438.46034 0 607300 -438.46035 -438.46035 2.4086915 1.4629042 2.436461 3.3267093 -438.46035 0 607400 -438.46035 -438.46035 -0.51660984 -0.36789354 -0.8812607 -0.30067528 -438.46035 0 607500 -438.46035 -438.46035 -0.27137578 -0.51368418 -0.10402225 -0.1964209 -438.46035 0 607600 -438.46035 -438.46035 -0.016139493 -0.092274205 0.10377548 -0.059919753 -438.46035 0 607700 -438.46035 -438.46035 -0.047149384 -0.023044652 -0.079914469 -0.038489031 -438.46035 0 607800 -438.46035 -438.46035 0.11603042 0.0676952 0.14228451 0.13811156 -438.46035 0 607900 -438.46035 -438.46035 0.00097798174 0.046103762 -0.063117313 0.019947497 -438.46035 0 608000 -438.46035 -438.46035 0.003031718 -0.012631634 0.038755754 -0.017028966 -438.46035 0 608100 -438.46035 -438.46035 -0.00075411634 0.0053258686 -0.0019312155 -0.0056570022 -438.46035 0 608200 -438.46035 -438.46035 0.00086961623 0.0066113293 -0.0064195593 0.0024170787 -438.46035 0 608300 -438.46035 -438.46035 0.00093407286 0.00013086075 0.0023948683 0.00027648955 -438.46035 0 608400 -438.46035 -438.46035 6.9161449e-05 0.00036838029 0.00012343064 -0.00028432658 -438.46035 0 608500 -438.46035 -438.46035 0.00013495539 0.0001271573 0.00028642784 -8.7189648e-06 -438.46035 0 608600 -438.46035 -438.46035 -1.9874754e-05 -0.000158116 5.9915084e-05 3.8576656e-05 -438.46035 0 608700 -438.46035 -438.46035 2.0763589e-09 -1.0966683e-08 2.2278879e-09 1.4967872e-08 -438.46035 0 608800 -438.46035 -438.46035 -6.0891267e-09 -1.0622891e-08 4.1996811e-09 -1.184417e-08 -438.46035 0 608900 -438.46035 -438.46035 -1.9235093e-10 -4.7765319e-10 4.7239542e-10 -5.7179502e-10 -438.46035 0 608906 -438.46035 -438.46035 1.5428541e-09 5.8446077e-10 1.4530953e-09 2.5910063e-09 -438.46035 0 Loop time of 0.777953 on 1 procs for 1749 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 = -438.460310918 -438.460346167 -438.460346167 Force two-norm initial, final = 0.0794437 3.91908e-12 Force max component initial, final = 0.0681214 3.19179e-12 Final line search alpha, max atom move = 1 3.19179e-12 Iterations, force evaluations = 1749 3498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63572 | 0.63572 | 0.63572 | 0.0 | 81.72 Neigh | 0.0060115 | 0.0060115 | 0.0060115 | 0.0 | 0.77 Comm | 0.031257 | 0.031257 | 0.031257 | 0.0 | 4.02 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.21 Other | | 0.1027 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 608906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608906 -438.47767 -438.47767 -33.054037 76.449065 13.975596 -189.58677 -438.47767 0 609000 -438.47787 -438.47787 -5.7575186 -1.9977198 -14.157431 -1.1174056 -438.47787 0 609100 -438.47787 -438.47787 3.4109761 0.51631212 7.0094355 2.7071806 -438.47787 0 609200 -438.47787 -438.47787 2.0556664 3.9463439 0.17245117 2.0482041 -438.47787 0 609300 -438.47787 -438.47787 -0.019057574 -0.024313651 -0.0083188576 -0.024540214 -438.47787 0 609400 -438.47787 -438.47787 0.00048781075 -0.00073034561 -0.00045134992 0.0026451278 -438.47787 0 609500 -438.47787 -438.47787 7.493628e-07 3.1328864e-06 1.9866727e-06 -2.8714707e-06 -438.47787 0 609600 -438.47787 -438.47787 -2.9091637e-10 -9.7735522e-09 -3.0431637e-09 1.1943967e-08 -438.47787 0 609660 -438.47787 -438.47787 3.3168369e-08 8.5788086e-08 -3.2633141e-08 4.6350161e-08 -438.47787 0 Loop time of 0.34544 on 1 procs for 754 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 = -438.477667613 -438.47787407 -438.47787407 Force two-norm initial, final = 0.258582 1.28792e-10 Force max component initial, final = 0.233539 1.05666e-10 Final line search alpha, max atom move = 1 1.05666e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27305 | 0.27305 | 0.27305 | 0.0 | 79.04 Neigh | 0.015586 | 0.015586 | 0.015586 | 0.0 | 4.51 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 4.05 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.07 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.20 Other | | 0.04188 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 609660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609660 -438.50828 -438.50828 -64.818157 120.79909 13.41101 -328.66457 -438.50828 0 609700 -438.50882 -438.50882 -111.31005 -118.35767 -106.37046 -109.20202 -438.50882 0 609800 -438.50885 -438.50885 -0.054902884 -0.31492007 -0.53648657 0.68669799 -438.50885 0 609900 -438.50885 -438.50885 -0.022746871 -0.80256032 0.11716376 0.61715595 -438.50885 0 610000 -438.50885 -438.50885 -0.099028482 -0.096947042 -0.093736332 -0.10640207 -438.50885 0 610100 -438.50885 -438.50885 0.00058369458 0.00054219769 0.00053602556 0.00067286047 -438.50885 0 610200 -438.50885 -438.50885 -3.1841054e-06 -8.1579392e-07 -2.8158459e-06 -5.9206765e-06 -438.50885 0 610300 -438.50885 -438.50885 -8.3943136e-09 -1.4793751e-08 1.2709571e-08 -2.3098761e-08 -438.50885 0 610397 -438.50885 -438.50885 -1.1847913e-08 -1.4561617e-08 -2.0722663e-08 -2.5945941e-10 -438.50885 0 Loop time of 0.626585 on 1 procs for 737 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 = -438.508279632 -438.508850331 -438.508850331 Force two-norm initial, final = 0.44143 3.2428e-11 Force max component initial, final = 0.404848 2.5525e-11 Final line search alpha, max atom move = 1 2.5525e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51349 | 0.51349 | 0.51349 | 0.0 | 81.95 Neigh | 0.018622 | 0.018622 | 0.018622 | 0.0 | 2.97 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 2.39 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.11 Other | | 0.07862 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 610397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610397 -438.55311 -438.55311 -79.127445 183.39435 16.656268 -437.43295 -438.55311 0 610400 -438.55325 -438.55325 -45.496356 -81.758572 -78.071276 23.340779 -438.55325 0 610500 -438.5541 -438.5541 -0.054591469 -2.1921626 -3.0336698 5.062058 -438.5541 0 610600 -438.55411 -438.55411 2.1019741 4.8024518 2.4326938 -0.92922326 -438.55411 0 610700 -438.55411 -438.55411 -0.3882903 -0.27775191 -0.56778439 -0.31933461 -438.55411 0 610800 -438.55411 -438.55411 0.005277784 0.00097805781 0.0041602163 0.010695078 -438.55411 0 610900 -438.55411 -438.55411 0.0016864642 0.0013759987 0.0030698849 0.00061350897 -438.55411 0 611000 -438.55411 -438.55411 9.3094101e-06 4.2899412e-05 -1.0429105e-05 -4.5420769e-06 -438.55411 0 611100 -438.55411 -438.55411 1.5438902e-07 2.2984594e-07 1.0750077e-06 -8.4168654e-07 -438.55411 0 611102 -438.55411 -438.55411 -1.390921e-06 -1.3993013e-06 -1.3507766e-06 -1.422685e-06 -438.55411 0 Loop time of 0.751463 on 1 procs for 705 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 = -438.553110845 -438.55411233 -438.55411233 Force two-norm initial, final = 0.596826 3.12334e-09 Force max component initial, final = 0.538798 1.75265e-09 Final line search alpha, max atom move = 1 1.75265e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57278 | 0.57278 | 0.57278 | 0.0 | 76.22 Neigh | 0.055414 | 0.055414 | 0.055414 | 0.0 | 7.37 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 4.41 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.08916 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 611102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611102 -438.6119 -438.6119 -66.232104 268.15162 35.590758 -502.43869 -438.6119 0 611200 -438.61324 -438.61324 -56.118919 -89.720383 -115.71372 37.077349 -438.61324 0 611300 -438.61326 -438.61326 -0.89978111 -0.83149389 -1.51604 -0.35180942 -438.61326 0 611400 -438.61326 -438.61326 -1.7364173 -2.4312863 -1.5685904 -1.2093751 -438.61326 0 611500 -438.61326 -438.61326 -0.064144387 -0.090410581 0.030770638 -0.13279322 -438.61326 0 611600 -438.61326 -438.61326 -0.1503095 -0.19584759 -0.077445751 -0.17763515 -438.61326 0 611700 -438.61326 -438.61326 -0.032249339 -0.033606443 -0.043416479 -0.019725094 -438.61326 0 611800 -438.61326 -438.61326 -0.032133889 -0.012249134 -0.072752147 -0.011400387 -438.61326 0 611900 -438.61326 -438.61326 0.00017850389 0.0055010431 0.0037264893 -0.0086920208 -438.61326 0 612000 -438.61326 -438.61326 1.6926094e-07 1.9326197e-06 1.3669017e-06 -2.7917386e-06 -438.61326 0 612100 -438.61326 -438.61326 -2.0920914e-08 9.6757551e-08 -1.5614726e-07 -3.3730316e-09 -438.61326 0 612173 -438.61326 -438.61326 -1.3669349e-08 -3.7401496e-08 -4.0823057e-08 3.7216507e-08 -438.61326 0 Loop time of 0.619638 on 1 procs for 1071 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 = -438.611896439 -438.613258618 -438.613258618 Force two-norm initial, final = 0.715944 8.25738e-11 Force max component initial, final = 0.61882 5.02775e-11 Final line search alpha, max atom move = 1 5.02775e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42966 | 0.42966 | 0.42966 | 0.0 | 69.34 Neigh | 0.096501 | 0.096501 | 0.096501 | 0.0 | 15.57 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 3.92 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.06 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.17 Other | | 0.06772 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 612173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612173 -438.68377 -438.68377 -11.83829 390.58983 85.069914 -511.17461 -438.68377 0 612200 -438.68512 -438.68512 -145.09555 -161.1278 -136.35058 -137.80828 -438.68512 0 612300 -438.68522 -438.68522 1.0684339 2.3153928 -0.40186509 1.2917739 -438.68522 0 612400 -438.68526 -438.68526 0.099779292 -0.23527075 0.097629899 0.43697872 -438.68526 0 612500 -438.68526 -438.68526 -0.12919792 -0.075427397 -0.33526288 0.023096533 -438.68526 0 612600 -438.68526 -438.68526 0.040139635 0.07445304 0.015110381 0.030855485 -438.68526 0 612700 -438.68526 -438.68526 0.01892015 0.0066127706 0.031792658 0.018355022 -438.68526 0 612800 -438.68526 -438.68526 0.031732133 0.0041068891 0.053323805 0.037765704 -438.68526 0 612900 -438.68526 -438.68526 -0.042820535 -0.04857475 -0.041841523 -0.038045333 -438.68526 0 613000 -438.68526 -438.68526 -0.00018176777 6.6901729e-05 -0.00010340586 -0.00050879919 -438.68526 0 613100 -438.68526 -438.68526 3.8790235e-06 5.0603169e-06 7.073739e-06 -4.9698553e-07 -438.68526 0 613106 -438.68526 -438.68526 1.7104522e-06 9.264885e-07 1.9904618e-07 4.0058219e-06 -438.68526 0 Loop time of 0.696699 on 1 procs for 933 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 = -438.683765918 -438.68525657 -438.68525657 Force two-norm initial, final = 0.810766 5.13877e-09 Force max component initial, final = 0.629532 4.93492e-09 Final line search alpha, max atom move = 1 4.93492e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50275 | 0.50275 | 0.50275 | 0.0 | 72.16 Neigh | 0.049961 | 0.049961 | 0.049961 | 0.0 | 7.17 Comm | 0.020817 | 0.020817 | 0.020817 | 0.0 | 2.99 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.05 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.13 Other | | 0.122 | | | 17.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 156 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 : 613106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613106 -438.76803 -438.76803 53.092196 507.77675 140.48403 -488.9842 -438.76803 0 613200 -438.76948 -438.76948 -28.674005 -22.920801 -59.223949 -3.8772636 -438.76948 0 613300 -438.76949 -438.76949 2.3095787 4.7404275 2.1579089 0.030399719 -438.76949 0 613400 -438.76949 -438.76949 1.3625913 0.93469269 1.6798066 1.4732746 -438.76949 0 613500 -438.76949 -438.76949 0.25094487 0.049978339 0.33184041 0.37101585 -438.76949 0 613600 -438.76949 -438.76949 -0.019850423 -0.061023652 -0.072903966 0.074376349 -438.76949 0 613626 -438.76949 -438.76949 -0.063334309 -0.017684842 -0.075264107 -0.097053978 -438.76949 0 Loop time of 0.264728 on 1 procs for 520 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 = -438.768030305 -438.769492551 -438.769492551 Force two-norm initial, final = 0.894445 0.000154506 Force max component initial, final = 0.625319 0.00011957 Final line search alpha, max atom move = 1 0.00011957 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18933 | 0.18933 | 0.18933 | 0.0 | 71.52 Neigh | 0.0309 | 0.0309 | 0.0309 | 0.0 | 11.67 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 4.68 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.06 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.20 Other | | 0.03142 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 114 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 : 613626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613626 -438.85931 -438.85931 41.911881 511.10627 128.9427 -514.31333 -438.85931 0 613700 -438.86095 -438.86095 -25.949254 -37.170563 -31.565475 -9.1117235 -438.86095 0 613800 -438.861 -438.861 -11.689752 -20.433032 0.33101217 -14.967238 -438.861 0 613900 -438.86101 -438.86101 0.283719 0.13666311 0.42165317 0.29284072 -438.86101 0 614000 -438.86101 -438.86101 -1.2316253 -1.0205887 -1.2520405 -1.4222466 -438.86101 0 614100 -438.86101 -438.86101 -0.024640163 -0.0089246314 -0.03814599 -0.026849866 -438.86101 0 614184 -438.86101 -438.86101 -0.0014245904 -0.00071222508 -0.0018656791 -0.0016958671 -438.86101 0 Loop time of 0.30171 on 1 procs for 558 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 = -438.85930827 -438.861008288 -438.861008288 Force two-norm initial, final = 0.917445 3.23312e-06 Force max component initial, final = 0.633368 2.29772e-06 Final line search alpha, max atom move = 1 2.29772e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22264 | 0.22264 | 0.22264 | 0.0 | 73.79 Neigh | 0.035359 | 0.035359 | 0.035359 | 0.0 | 11.72 Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 4.17 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.07 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.15 Other | | 0.03045 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 142 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 : 614184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614184 -438.94321 -438.94321 -23.801447 419.87528 66.29784 -557.57746 -438.94321 0 614200 -438.94491 -438.94491 109.47553 86.95522 58.30415 183.16723 -438.94491 0 614300 -438.94521 -438.94521 -48.836536 -58.484681 -60.107508 -27.91742 -438.94521 0 614400 -438.94524 -438.94524 0.14574009 -0.082447202 0.22290627 0.2967612 -438.94524 0 614500 -438.94524 -438.94524 -0.50720136 -0.18105161 0.54617334 -1.8867258 -438.94524 0 614600 -438.94524 -438.94524 0.082445378 0.1594553 0.31079605 -0.22291522 -438.94524 0 614700 -438.94524 -438.94524 -0.0022349263 -0.023364909 -0.025119068 0.041779199 -438.94524 0 614800 -438.94524 -438.94524 -3.0650753e-05 7.9516487e-06 -0.00015109627 5.1192356e-05 -438.94524 0 614900 -438.94524 -438.94524 -4.2029831e-06 -7.5974376e-07 -6.6634454e-06 -5.1857603e-06 -438.94524 0 615000 -438.94524 -438.94524 -8.0396838e-09 9.451034e-09 -4.7298595e-09 -2.8840226e-08 -438.94524 0 615100 -438.94524 -438.94524 1.481375e-09 4.855859e-09 -2.5704845e-09 2.1587506e-09 -438.94524 0 615184 -438.94524 -438.94524 3.9438059e-10 1.7544821e-09 4.8297063e-10 -1.054311e-09 -438.94524 0 Loop time of 0.719653 on 1 procs for 1000 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 = -438.943205528 -438.945239587 -438.945239587 Force two-norm initial, final = 0.877169 2.91517e-12 Force max component initial, final = 0.68665 2.15947e-12 Final line search alpha, max atom move = 1 2.15947e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56097 | 0.56097 | 0.56097 | 0.0 | 77.95 Neigh | 0.046311 | 0.046311 | 0.046311 | 0.0 | 6.44 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 3.40 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.16 Other | | 0.08632 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 129 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 : 615184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615184 -439.00285 -439.00285 44.858177 507.20553 72.231462 -444.86246 -439.00285 0 615200 -439.0042 -439.0042 -100.58984 -81.855429 -128.22351 -91.690582 -439.0042 0 615300 -439.00434 -439.00434 -14.887685 -11.803785 -14.199084 -18.660186 -439.00434 0 615400 -439.00435 -439.00435 2.654469 1.5351224 3.759994 2.6682906 -439.00435 0 615500 -439.00436 -439.00436 -1.3011122 -1.323021 -1.0976306 -1.482685 -439.00436 0 615600 -439.00436 -439.00436 0.00038130844 0.0096609246 -0.0042480154 -0.0042689839 -439.00436 0 615616 -439.00436 -439.00436 0.0044651541 0.010561892 -0.0093363862 0.012169957 -439.00436 0 Loop time of 0.371941 on 1 procs for 432 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 = -439.002846317 -439.004356424 -439.004356424 Force two-norm initial, final = 0.84504 2.31616e-05 Force max component initial, final = 0.624603 1.49936e-05 Final line search alpha, max atom move = 1 1.49936e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25682 | 0.25682 | 0.25682 | 0.0 | 69.05 Neigh | 0.049329 | 0.049329 | 0.049329 | 0.0 | 13.26 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 6.16 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.14 Other | | 0.04222 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 615616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615616 -439.03216 -439.03216 135.5559 512.721 162.00496 -268.05826 -439.03216 0 615700 -439.03277 -439.03277 -11.127695 -9.3364958 -14.759623 -9.2869662 -439.03277 0 615800 -439.03278 -439.03278 -0.13888263 -0.15875638 -0.40770533 0.14981383 -439.03278 0 615900 -439.03278 -439.03278 -0.012162737 0.02319399 -0.054648617 -0.0050335831 -439.03278 0 616000 -439.03278 -439.03278 0.00366026 -0.0036969556 0.008822936 0.0058547996 -439.03278 0 616100 -439.03278 -439.03278 5.4630194e-06 4.5819188e-06 3.5614598e-06 8.2456795e-06 -439.03278 0 616200 -439.03278 -439.03278 5.5279704e-09 1.8725154e-07 -3.4025526e-07 1.6958763e-07 -439.03278 0 616298 -439.03278 -439.03278 1.1144448e-09 5.6061863e-10 2.506664e-09 2.7605185e-10 -439.03278 0 Loop time of 0.344851 on 1 procs for 682 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 = -439.032157259 -439.032783675 -439.032783675 Force two-norm initial, final = 0.74295 3.61195e-12 Force max component initial, final = 0.631411 3.08732e-12 Final line search alpha, max atom move = 1 3.08732e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26306 | 0.26306 | 0.26306 | 0.0 | 76.28 Neigh | 0.021414 | 0.021414 | 0.021414 | 0.0 | 6.21 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 4.62 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.06 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.22 Other | | 0.04349 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 616298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616298 -439.04685 -439.04685 44.334138 116.74524 242.42169 -226.16451 -439.04685 0 616300 -439.04692 -439.04692 -21.683876 -34.051952 -26.236109 -4.7635676 -439.04692 0 616400 -439.04736 -439.04736 -0.32813228 -1.2618529 -0.81729374 1.0947498 -439.04736 0 616500 -439.04737 -439.04737 -2.6705764 -4.7662502 -0.4943931 -2.751086 -439.04737 0 616600 -439.04738 -439.04738 -0.45122638 -1.1275106 0.29868143 -0.52484995 -439.04738 0 616700 -439.04738 -439.04738 0.0086041173 -0.0054331965 -0.034416792 0.06566234 -439.04738 0 616800 -439.04738 -439.04738 0.00021429479 0.00043302744 0.00016626392 4.3593013e-05 -439.04738 0 616900 -439.04738 -439.04738 1.0141962e-06 3.1440974e-06 7.0187945e-07 -8.0338822e-07 -439.04738 0 616996 -439.04738 -439.04738 -1.8090998e-09 -4.183456e-09 -6.1617896e-10 -6.2766436e-10 -439.04738 0 Loop time of 0.347691 on 1 procs for 698 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 = -439.046847042 -439.047376823 -439.047376823 Force two-norm initial, final = 0.436481 5.86586e-12 Force max component initial, final = 0.298562 5.15195e-12 Final line search alpha, max atom move = 1 5.15195e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26351 | 0.26351 | 0.26351 | 0.0 | 75.79 Neigh | 0.026208 | 0.026208 | 0.026208 | 0.0 | 7.54 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 4.32 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.06 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.19 Other | | 0.04208 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 616996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616996 -439.0673 -439.0673 -176.38556 -481.95437 256.77774 -303.98005 -439.0673 0 617000 -439.06755 -439.06755 24.812322 28.563586 -20.236696 66.110074 -439.06755 0 617100 -439.06849 -439.06849 23.413248 10.423257 22.56519 37.251297 -439.06849 0 617200 -439.06852 -439.06852 -0.61764083 -2.9303712 1.4071684 -0.32971966 -439.06852 0 617300 -439.06852 -439.06852 -0.23154162 -0.11374401 -1.015157 0.4342762 -439.06852 0 617400 -439.06852 -439.06852 -0.20230188 -0.19636038 -0.24452723 -0.16601801 -439.06852 0 617500 -439.06852 -439.06852 -0.067567567 -0.04098929 -0.093692085 -0.068021326 -439.06852 0 617600 -439.06852 -439.06852 -0.20255968 -0.25308168 -0.24777361 -0.10682375 -439.06852 0 617700 -439.06852 -439.06852 0.093025505 -0.48649108 0.35455788 0.41100971 -439.06852 0 617800 -439.06852 -439.06852 -0.00019489075 0.017428247 -0.032553168 0.014540249 -439.06852 0 617900 -439.06852 -439.06852 -0.04224324 -0.039796067 -0.049201049 -0.037732605 -439.06852 0 618000 -439.06852 -439.06852 0.0010264649 0.01111544 -0.0017893109 -0.0062467347 -439.06852 0 618100 -439.06852 -439.06852 1.4914751e-06 1.4721017e-06 -3.5121918e-06 6.5145154e-06 -439.06852 0 618200 -439.06852 -439.06852 4.1683804e-08 3.7455317e-08 -1.4542814e-08 1.0213891e-07 -439.06852 0 618300 -439.06852 -439.06852 -8.4163033e-09 -9.1523088e-09 2.7135712e-08 -4.3232313e-08 -439.06852 0 618394 -439.06852 -439.06852 4.2255682e-09 2.134406e-08 2.559188e-10 -8.923274e-09 -439.06852 0 Loop time of 0.973066 on 1 procs for 1398 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 = -439.067296635 -439.068520282 -439.068520282 Force two-norm initial, final = 0.774566 2.88793e-11 Force max component initial, final = 0.593557 2.62946e-11 Final line search alpha, max atom move = 1 2.62946e-11 Iterations, force evaluations = 1398 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77415 | 0.77415 | 0.77415 | 0.0 | 79.56 Neigh | 0.026334 | 0.026334 | 0.026334 | 0.0 | 2.71 Comm | 0.059395 | 0.059395 | 0.059395 | 0.0 | 6.10 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.05 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.14 Other | | 0.1114 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 618394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618394 -439.09128 -439.09128 -262.48995 -811.41443 260.13749 -236.1929 -439.09128 0 618400 -439.09182 -439.09182 145.49694 82.705786 199.57894 154.2061 -439.09182 0 618500 -439.09248 -439.09248 -1.6493823 1.6526642 -5.0532221 -1.5475889 -439.09248 0 618600 -439.09248 -439.09248 -0.79619102 -0.29091835 -1.2750331 -0.82262166 -439.09248 0 618700 -439.09249 -439.09249 -0.050370334 0.088625319 0.08587222 -0.32560854 -439.09249 0 618800 -439.09249 -439.09249 0.21442498 0.13698457 0.23882622 0.26746414 -439.09249 0 618900 -439.09249 -439.09249 5.2421865e-05 5.6262945e-06 -2.6322338e-07 0.00015190252 -439.09249 0 618909 -439.09249 -439.09249 -0.00087251288 -0.0010598281 -0.000519301 -0.0010384095 -439.09249 0 Loop time of 0.456748 on 1 procs for 515 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.091280108 -439.092485258 -439.092485258 Force two-norm initial, final = 1.09133 1.94974e-06 Force max component initial, final = 0.999132 1.3058e-06 Final line search alpha, max atom move = 1 1.3058e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3456 | 0.3456 | 0.3456 | 0.0 | 75.66 Neigh | 0.035218 | 0.035218 | 0.035218 | 0.0 | 7.71 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.95 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.05 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.13 Other | | 0.05704 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 618909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618909 -439.10064 -439.10064 -111.18677 -707.84889 322.13725 52.151324 -439.10064 0 619000 -439.10161 -439.10161 -3.125835 2.0624839 -10.998369 -0.44161987 -439.10161 0 619100 -439.10162 -439.10162 -0.69891372 -0.45685986 -1.9925859 0.35270455 -439.10162 0 619200 -439.10162 -439.10162 0.034254545 0.25185781 0.02212693 -0.17122111 -439.10162 0 619300 -439.10162 -439.10162 -0.23793662 -0.49090022 -0.39084457 0.16793492 -439.10162 0 619344 -439.10162 -439.10162 -0.12481242 -0.05847347 -0.31612723 0.00016342612 -439.10162 0 Loop time of 0.269884 on 1 procs for 435 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.100639934 -439.101623229 -439.101623229 Force two-norm initial, final = 0.962749 0.000416379 Force max component initial, final = 0.87144 0.000388918 Final line search alpha, max atom move = 1 0.000388918 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19293 | 0.19293 | 0.19293 | 0.0 | 71.48 Neigh | 0.031635 | 0.031635 | 0.031635 | 0.0 | 11.72 Comm | 0.012371 | 0.012371 | 0.012371 | 0.0 | 4.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.18 Other | | 0.03234 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 619344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619344 -439.08665 -439.08665 168.82539 -332.80163 422.04516 417.23264 -439.08665 0 619400 -439.08872 -439.08872 34.841594 19.859152 55.884211 28.781419 -439.08872 0 619500 -439.08879 -439.08879 -0.4138395 -0.98823986 0.096133355 -0.34941198 -439.08879 0 619600 -439.0888 -439.0888 -2.2682554 -3.178362 0.90092013 -4.5273244 -439.0888 0 619700 -439.0888 -439.0888 0.017969725 0.048564909 0.0053948482 -5.0582972e-05 -439.0888 0 619800 -439.0888 -439.0888 0.012874373 0.021761487 0.010800012 0.0060616204 -439.0888 0 619827 -439.0888 -439.0888 -0.015170882 -0.043228743 -0.0028347817 0.00055087922 -439.0888 0 Loop time of 0.478453 on 1 procs for 483 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.086647349 -439.088798401 -439.088798401 Force two-norm initial, final = 0.852121 5.84616e-05 Force max component initial, final = 0.519562 5.32606e-05 Final line search alpha, max atom move = 1 5.32606e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36338 | 0.36338 | 0.36338 | 0.0 | 75.95 Neigh | 0.035715 | 0.035715 | 0.035715 | 0.0 | 7.46 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 5.26 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.11 Other | | 0.05347 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 619827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619827 -439.05443 -439.05443 378.3582 22.544391 447.58948 664.94072 -439.05443 0 619900 -439.05797 -439.05797 -6.5769283 -38.876402 -7.2592146 26.404831 -439.05797 0 620000 -439.05807 -439.05807 -0.29688032 -0.26889992 -0.13953094 -0.48221011 -439.05807 0 620100 -439.05807 -439.05807 -0.34988649 -0.36622741 -1.1769274 0.49349538 -439.05807 0 620200 -439.05807 -439.05807 0.07205419 -0.036201311 -0.10666551 0.35902939 -439.05807 0 620300 -439.05807 -439.05807 -0.0052239432 -0.054369347 0.024497486 0.014200032 -439.05807 0 620400 -439.05807 -439.05807 0.00035026498 -0.00050454965 -0.0044776033 0.0060329479 -439.05807 0 620406 -439.05807 -439.05807 0.0026618589 0.0027010062 0.009736911 -0.0044523406 -439.05807 0 Loop time of 0.50985 on 1 procs for 579 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 = -439.054428781 -439.058067923 -439.058067923 Force two-norm initial, final = 1.01167 1.5866e-05 Force max component initial, final = 0.81871 1.19873e-05 Final line search alpha, max atom move = 1 1.19873e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32185 | 0.32185 | 0.32185 | 0.0 | 63.13 Neigh | 0.08927 | 0.08927 | 0.08927 | 0.0 | 17.51 Comm | 0.033588 | 0.033588 | 0.033588 | 0.0 | 6.59 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.06432 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 620406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620406 -439.0098 -439.0098 363.07135 113.5315 294.51342 681.16914 -439.0098 0 620500 -439.01315 -439.01315 -57.996762 -20.011635 -69.618059 -84.360591 -439.01315 0 620600 -439.0132 -439.0132 -0.83495793 -0.44443121 -1.7175425 -0.34290011 -439.0132 0 620700 -439.01321 -439.01321 0.63086954 0.56652483 0.7522346 0.57384919 -439.01321 0 620800 -439.01321 -439.01321 0.0033592036 0.41804646 -0.39478236 -0.013186493 -439.01321 0 620900 -439.01321 -439.01321 -0.15483065 -0.13214853 -0.16923881 -0.1631046 -439.01321 0 621000 -439.01321 -439.01321 0.055463168 0.11749715 -0.037637536 0.086529889 -439.01321 0 621100 -439.01321 -439.01321 -0.0044191446 -0.012024865 0.020225468 -0.021458037 -439.01321 0 621200 -439.01321 -439.01321 0.00029616005 0.00030780306 0.0002989568 0.00028172031 -439.01321 0 621300 -439.01321 -439.01321 -9.2386564e-08 -1.9928846e-07 -1.1628531e-07 3.8414081e-08 -439.01321 0 621400 -439.01321 -439.01321 -2.0200899e-09 -7.3370258e-09 -1.4193539e-09 2.6961099e-09 -439.01321 0 621500 -439.01321 -439.01321 1.7588906e-09 4.2007698e-09 9.9959537e-10 7.6306743e-11 -439.01321 0 621600 -439.01321 -439.01321 -7.7079749e-10 -2.6350043e-09 -2.3303858e-09 2.6529976e-09 -439.01321 0 621610 -439.01321 -439.01321 4.0027164e-10 3.7886319e-10 7.3209617e-10 8.9855556e-11 -439.01321 0 Loop time of 0.574301 on 1 procs for 1204 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 = -439.009803326 -439.013210427 -439.013210427 Force two-norm initial, final = 0.949543 1.4662e-12 Force max component initial, final = 0.838929 9.01753e-13 Final line search alpha, max atom move = 1 9.01753e-13 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43203 | 0.43203 | 0.43203 | 0.0 | 75.23 Neigh | 0.037875 | 0.037875 | 0.037875 | 0.0 | 6.60 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 4.54 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.08 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.20 Other | | 0.07668 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 621610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621610 -438.95586 -438.95586 114.68266 -110.28998 -4.415619 458.75359 -438.95586 0 621700 -438.95743 -438.95743 9.2100726 15.448978 4.2679984 7.9132416 -438.95743 0 621800 -438.95747 -438.95747 -0.60483768 1.8144025 -1.8309761 -1.7979394 -438.95747 0 621900 -438.95747 -438.95747 -1.3493866 0.15996983 -2.3072825 -1.900847 -438.95747 0 622000 -438.95747 -438.95747 -0.50965703 -0.32038165 -0.94126106 -0.26732838 -438.95747 0 622100 -438.95747 -438.95747 -0.03835397 -0.017203107 -0.039297317 -0.058561485 -438.95747 0 622200 -438.95747 -438.95747 -0.00015017939 -0.00018555944 -2.176696e-05 -0.00024321177 -438.95747 0 622300 -438.95747 -438.95747 -1.4322356e-05 -1.5964856e-05 2.4332664e-05 -5.1334874e-05 -438.95747 0 622316 -438.95747 -438.95747 2.5117093e-05 2.5289642e-05 2.3934031e-05 2.6127606e-05 -438.95747 0 Loop time of 0.537958 on 1 procs for 706 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 = -438.955855512 -438.957474434 -438.957474434 Force two-norm initial, final = 0.599219 5.45651e-08 Force max component initial, final = 0.565148 3.21806e-08 Final line search alpha, max atom move = 1 3.21806e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43169 | 0.43169 | 0.43169 | 0.0 | 80.25 Neigh | 0.041739 | 0.041739 | 0.041739 | 0.0 | 7.76 Comm | 0.018279 | 0.018279 | 0.018279 | 0.0 | 3.40 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.04 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.14 Other | | 0.04526 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 622316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622316 -438.89783 -438.89783 -137.87145 -377.94975 -247.55963 211.89502 -438.89783 0 622400 -438.89821 -438.89821 2.3539929 1.8305108 0.099937925 5.1315301 -438.89821 0 622500 -438.89822 -438.89822 5.56772 7.1380984 4.7367421 4.8283195 -438.89822 0 622600 -438.89823 -438.89823 -0.21478842 0.32765039 -1.2971946 0.32517892 -438.89823 0 622700 -438.89823 -438.89823 -0.54913281 -0.79766956 -0.35264909 -0.49707977 -438.89823 0 622800 -438.89823 -438.89823 -0.05455922 -0.0089495666 -0.18848243 0.033754338 -438.89823 0 622900 -438.89823 -438.89823 0.0082089036 -0.034505134 0.0058246247 0.05330722 -438.89823 0 622956 -438.89823 -438.89823 0.019668104 -0.010825975 0.021941882 0.047888404 -438.89823 0 Loop time of 0.642268 on 1 procs for 640 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.897830249 -438.898225532 -438.898225532 Force two-norm initial, final = 0.617744 7.20134e-05 Force max component initial, final = 0.465647 5.89789e-05 Final line search alpha, max atom move = 1 5.89789e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5203 | 0.5203 | 0.5203 | 0.0 | 81.01 Neigh | 0.021091 | 0.021091 | 0.021091 | 0.0 | 3.28 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 4.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.11 Other | | 0.07092 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 622956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622956 -438.84361 -438.84361 -219.52149 -453.07573 -309.31761 103.82888 -438.84361 0 623000 -438.84375 -438.84375 -0.35603661 1.50063 -0.2678649 -2.3008749 -438.84375 0 623100 -438.84375 -438.84375 5.82918 3.832527 7.92203 5.7329828 -438.84375 0 623200 -438.84375 -438.84375 0.077217274 0.026777204 0.083073002 0.12180162 -438.84375 0 623300 -438.84375 -438.84375 0.15471273 -0.028442808 0.25627453 0.23630648 -438.84375 0 623400 -438.84375 -438.84375 -0.0090383159 -0.005249499 -0.018917613 -0.0029478355 -438.84375 0 623500 -438.84375 -438.84375 5.1681693e-05 0.00012191644 6.08017e-05 -2.7673058e-05 -438.84375 0 623554 -438.84375 -438.84375 6.3844223e-06 -1.8814082e-05 -3.5376475e-05 7.3343824e-05 -438.84375 0 Loop time of 0.329632 on 1 procs for 598 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 = -438.843613585 -438.843752005 -438.843752005 Force two-norm initial, final = 0.68797 1.07322e-07 Force max component initial, final = 0.558163 9.03202e-08 Final line search alpha, max atom move = 1 9.03202e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26935 | 0.26935 | 0.26935 | 0.0 | 81.71 Neigh | 0.0099769 | 0.0099769 | 0.0099769 | 0.0 | 3.03 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 3.62 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.05 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.17 Other | | 0.03762 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 623554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623554 -438.79862 -438.79862 -174.26198 -365.10935 -255.37983 97.703234 -438.79862 0 623600 -438.79872 -438.79872 3.3753411 7.337665 3.115328 -0.32696972 -438.79872 0 623700 -438.79872 -438.79872 -0.1049326 -0.18384997 -0.1665256 0.035577785 -438.79872 0 623800 -438.79872 -438.79872 -0.0052357696 -0.013075427 0.0033560821 -0.005987964 -438.79872 0 623900 -438.79872 -438.79872 -7.013525e-06 -0.00038129856 8.5357197e-05 0.00027490079 -438.79872 0 624000 -438.79872 -438.79872 1.5993359e-06 1.7071346e-06 1.4699129e-06 1.6209602e-06 -438.79872 0 624066 -438.79872 -438.79872 5.2177807e-09 -6.9101734e-08 4.6047643e-08 3.8707433e-08 -438.79872 0 Loop time of 0.23769 on 1 procs for 512 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 = -438.798620559 -438.798719926 -438.798719926 Force two-norm initial, final = 0.562052 1.15883e-10 Force max component initial, final = 0.449735 8.51278e-11 Final line search alpha, max atom move = 1 8.51278e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19388 | 0.19388 | 0.19388 | 0.0 | 81.57 Neigh | 0.0065823 | 0.0065823 | 0.0065823 | 0.0 | 2.77 Comm | 0.0089929 | 0.0089929 | 0.0089929 | 0.0 | 3.78 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.07 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.20 Other | | 0.02758 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 624066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624066 -438.76576 -438.76576 -112.48886 -245.53394 -182.99675 91.06411 -438.76576 0 624100 -438.76582 -438.76582 -9.7205154 -15.688678 -2.0611321 -11.411736 -438.76582 0 624200 -438.76582 -438.76582 -0.59411075 0.78311256 -3.4846802 0.91923536 -438.76582 0 624300 -438.76582 -438.76582 -0.092587271 -0.003448328 -0.073076939 -0.20123655 -438.76582 0 624400 -438.76582 -438.76582 -0.019036598 -0.052317858 0.0069537443 -0.011745679 -438.76582 0 624500 -438.76582 -438.76582 -7.8435528e-05 -7.0054231e-05 9.4006926e-05 -0.00025925928 -438.76582 0 624600 -438.76582 -438.76582 -1.5012336e-06 1.5703322e-05 2.1560283e-05 -4.1767306e-05 -438.76582 0 624700 -438.76582 -438.76582 -1.8323356e-07 -2.1163105e-08 -1.8716673e-07 -3.4137084e-07 -438.76582 0 624796 -438.76582 -438.76582 -4.9811846e-09 -5.2353349e-09 -1.8171311e-09 -7.8910878e-09 -438.76582 0 Loop time of 0.72961 on 1 procs for 730 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.765759049 -438.765821796 -438.765821796 Force two-norm initial, final = 0.393815 1.31243e-11 Force max component initial, final = 0.302414 9.71696e-12 Final line search alpha, max atom move = 1 9.71696e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62029 | 0.62029 | 0.62029 | 0.0 | 85.02 Neigh | 0.0090504 | 0.0090504 | 0.0090504 | 0.0 | 1.24 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 2.12 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.04 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.11 Other | | 0.08371 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 624796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624796 -438.74803 -438.74803 -57.047026 -124.61458 -103.54304 57.016548 -438.74803 0 624800 -438.74804 -438.74804 -0.37216146 3.0651999 0.21550058 -4.3971849 -438.74804 0 624900 -438.74805 -438.74805 1.3826023 0.18005501 1.3001473 2.6676044 -438.74805 0 625000 -438.74805 -438.74805 0.29531858 0.27612212 0.26084705 0.34898657 -438.74805 0 625100 -438.74805 -438.74805 -0.1202351 -0.017880526 -0.24910109 -0.093723685 -438.74805 0 625200 -438.74805 -438.74805 0.008005585 0.02220282 -0.0052829711 0.0070969065 -438.74805 0 625300 -438.74805 -438.74805 -0.00027493159 -0.0029141467 -0.0085795738 0.010668926 -438.74805 0 625400 -438.74805 -438.74805 0.0076801792 0.0055160286 0.0073239372 0.010200572 -438.74805 0 625500 -438.74805 -438.74805 8.9454583e-05 -0.0016853313 0.0012393044 0.00071439065 -438.74805 0 625600 -438.74805 -438.74805 4.8504875e-07 -2.0167035e-07 8.1005928e-07 8.4675731e-07 -438.74805 0 625700 -438.74805 -438.74805 -3.524098e-09 -2.6698442e-09 -3.8291587e-09 -4.0732911e-09 -438.74805 0 625719 -438.74805 -438.74805 3.1164422e-09 7.5520204e-10 1.1145785e-09 7.4795462e-09 -438.74805 0 Loop time of 0.729569 on 1 procs for 923 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 = -438.748026389 -438.748051723 -438.748051723 Force two-norm initial, final = 0.211907 9.63088e-12 Force max component initial, final = 0.153473 9.21056e-12 Final line search alpha, max atom move = 1 9.21056e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62889 | 0.62889 | 0.62889 | 0.0 | 86.20 Neigh | 0.0031748 | 0.0031748 | 0.0031748 | 0.0 | 0.44 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 2.57 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.04 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.15 Other | | 0.07736 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 625719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625719 -438.74724 -438.74724 -1.4047223 -5.2576937 -4.8582494 5.9017764 -438.74724 0 625800 -438.74724 -438.74724 -0.044052406 -0.15862627 -0.027047594 0.053516643 -438.74724 0 625900 -438.74724 -438.74724 -0.017623643 -0.013838404 -0.018287523 -0.020745001 -438.74724 0 626000 -438.74724 -438.74724 -0.0013505176 -0.0083436176 -0.0092598733 0.013551938 -438.74724 0 626100 -438.74724 -438.74724 -7.0754949e-07 1.1147888e-05 -1.363177e-05 3.6123386e-07 -438.74724 0 626196 -438.74724 -438.74724 3.3558712e-08 3.3785455e-08 3.8997207e-08 2.7893475e-08 -438.74724 0 Loop time of 0.264676 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 = -438.747235649 -438.747238769 -438.747238769 Force two-norm initial, final = 0.0127706 8.19958e-11 Force max component initial, final = 0.00726828 4.80268e-11 Final line search alpha, max atom move = 1 4.80268e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21277 | 0.21277 | 0.21277 | 0.0 | 80.39 Neigh | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.83 Comm | 0.01105 | 0.01105 | 0.01105 | 0.0 | 4.18 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.05 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.22 Other | | 0.03794 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 626196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626196 -438.76343 -438.76343 54.916746 112.88526 94.585034 -42.720058 -438.76343 0 626200 -438.76344 -438.76344 5.9032923 5.5304109 6.4138523 5.7656138 -438.76344 0 626300 -438.76344 -438.76344 0.30400109 0.32275725 0.29705191 0.29219411 -438.76344 0 626400 -438.76344 -438.76344 -0.047374434 -0.050160627 -0.12719177 0.0352291 -438.76344 0 626500 -438.76344 -438.76344 -0.036096244 0.0024452604 -0.085494225 -0.025239767 -438.76344 0 626600 -438.76344 -438.76344 -0.0013687904 -0.0037286911 -0.0039627596 0.0035850795 -438.76344 0 626700 -438.76344 -438.76344 -0.00060040229 -0.0010951565 -0.0015469603 0.00084090992 -438.76344 0 626800 -438.76344 -438.76344 -8.0192903e-07 -1.1572193e-05 3.0104374e-08 9.1363019e-06 -438.76344 0 626900 -438.76344 -438.76344 -2.1954223e-07 -2.522786e-07 -2.585716e-07 -1.4777649e-07 -438.76344 0 626907 -438.76344 -438.76344 2.2690222e-08 -2.4093016e-08 -5.9763219e-08 1.519269e-07 -438.76344 0 Loop time of 0.416871 on 1 procs for 711 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 = -438.763427479 -438.763444624 -438.763444624 Force two-norm initial, final = 0.189145 2.08218e-10 Force max component initial, final = 0.139023 1.87124e-10 Final line search alpha, max atom move = 1 1.87124e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34551 | 0.34551 | 0.34551 | 0.0 | 82.88 Neigh | 0.0052574 | 0.0052574 | 0.0052574 | 0.0 | 1.26 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 3.59 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.06 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.17 Other | | 0.05018 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 626907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626907 -438.79493 -438.79493 112.05353 233.12987 175.23853 -72.20782 -438.79493 0 627000 -438.79497 -438.79497 0.33412348 -4.2765544 3.9020613 1.3768636 -438.79497 0 627100 -438.79497 -438.79497 0.0007290788 0.028821405 -0.014397748 -0.012236421 -438.79497 0 627155 -438.79497 -438.79497 0.0009211407 -0.0024327316 -0.0020059841 0.0072021379 -438.79497 0 Loop time of 0.314821 on 1 procs for 248 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.794925981 -438.794974422 -438.794974422 Force two-norm initial, final = 0.370288 1.78187e-05 Force max component initial, final = 0.287118 8.87183e-06 Final line search alpha, max atom move = 1 8.87183e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28092 | 0.28092 | 0.28092 | 0.0 | 89.23 Neigh | 0.010159 | 0.010159 | 0.010159 | 0.0 | 3.23 Comm | 0.0059338 | 0.0059338 | 0.0059338 | 0.0 | 1.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.09 Other | | 0.01747 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 627155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627155 -438.83879 -438.83879 177.56087 353.67146 248.6259 -69.614749 -438.83879 0 627200 -438.83886 -438.83886 2.9210703 3.4877733 1.4134166 3.8620209 -438.83886 0 627300 -438.83887 -438.83887 0.81409073 0.98402675 0.66095957 0.79728586 -438.83887 0 627400 -438.83887 -438.83887 -0.026890286 -0.078047987 -0.19574259 0.19311972 -438.83887 0 627500 -438.83887 -438.83887 0.046639561 0.075286597 0.031471302 0.033160785 -438.83887 0 627600 -438.83887 -438.83887 -0.0001145237 -0.00012750111 -0.00010922707 -0.00010684293 -438.83887 0 627700 -438.83887 -438.83887 -8.6412883e-07 -2.6975741e-07 -1.8503583e-06 -4.7227079e-07 -438.83887 0 627733 -438.83887 -438.83887 3.7822036e-07 4.7932323e-07 3.0991257e-07 3.4542528e-07 -438.83887 0 Loop time of 0.361243 on 1 procs for 578 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 = -438.838788426 -438.838865873 -438.838865873 Force two-norm initial, final = 0.539435 8.61669e-10 Force max component initial, final = 0.435602 5.90305e-10 Final line search alpha, max atom move = 1 5.90305e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29587 | 0.29587 | 0.29587 | 0.0 | 81.90 Neigh | 0.0067644 | 0.0067644 | 0.0067644 | 0.0 | 1.87 Comm | 0.010195 | 0.010195 | 0.010195 | 0.0 | 2.82 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.14 Other | | 0.04777 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 627733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627733 -438.89227 -438.89227 229.06789 447.74483 306.44514 -66.986289 -438.89227 0 627800 -438.89238 -438.89238 -3.534783 -4.2707374 -1.711801 -4.6218105 -438.89238 0 627900 -438.89238 -438.89238 0.35760682 0.080104713 0.035227162 0.9574886 -438.89238 0 628000 -438.89238 -438.89238 0.24383011 0.101647 0.4828881 0.14695521 -438.89238 0 628100 -438.89238 -438.89238 -0.15959853 -0.094432121 -0.20541039 -0.17895308 -438.89238 0 628200 -438.89238 -438.89238 -0.0028070315 -0.0045805866 -0.0022468717 -0.0015936362 -438.89238 0 628300 -438.89238 -438.89238 2.244064e-06 -5.844364e-06 8.6431121e-07 1.1712245e-05 -438.89238 0 628400 -438.89238 -438.89238 1.0401119e-06 1.303645e-06 9.5952577e-07 8.5716504e-07 -438.89238 0 628500 -438.89238 -438.89238 -9.9830225e-08 -1.3664774e-07 -6.9469359e-08 -9.3373579e-08 -438.89238 0 628600 -438.89238 -438.89238 4.0893636e-08 3.3932004e-08 4.9420319e-08 3.9328585e-08 -438.89238 0 628607 -438.89238 -438.89238 1.1269171e-08 4.8206268e-09 1.8535427e-09 2.7133342e-08 -438.89238 0 Loop time of 0.465382 on 1 procs for 874 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 = -438.892268763 -438.892378479 -438.892378479 Force two-norm initial, final = 0.673456 3.42703e-11 Force max component initial, final = 0.551526 3.34348e-11 Final line search alpha, max atom move = 1 3.34348e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38628 | 0.38628 | 0.38628 | 0.0 | 83.00 Neigh | 0.006629 | 0.006629 | 0.006629 | 0.0 | 1.42 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 3.59 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.06 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.20 Other | | 0.05456 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 628607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628607 -438.95084 -438.95084 159.63352 378.82259 258.31385 -158.23589 -438.95084 0 628700 -438.9511 -438.9511 -0.13005726 -0.74896338 0.75467409 -0.39588249 -438.9511 0 628800 -438.95111 -438.95111 -0.039351043 -0.2831486 0.29946696 -0.1343715 -438.95111 0 628900 -438.95111 -438.95111 -0.013747898 -0.044949528 -0.029534211 0.033240046 -438.95111 0 629000 -438.95111 -438.95111 -0.15586668 -0.17347232 -0.12320181 -0.1709259 -438.95111 0 629100 -438.95111 -438.95111 0.00081459196 0.00046432884 -0.0011057899 0.0030852369 -438.95111 0 629200 -438.95111 -438.95111 -3.4195433e-05 0.00032054914 -0.0007182414 0.00029510596 -438.95111 0 629300 -438.95111 -438.95111 -5.1110717e-06 3.1294678e-05 -3.7057167e-05 -9.5707261e-06 -438.95111 0 629390 -438.95111 -438.95111 -1.0118828e-11 -4.5522409e-09 -2.4510433e-09 6.9729277e-09 -438.95111 0 Loop time of 0.352109 on 1 procs for 783 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 = -438.950836884 -438.951106764 -438.951106764 Force two-norm initial, final = 0.599438 2.04871e-11 Force max component initial, final = 0.466692 8.59329e-12 Final line search alpha, max atom move = 1 8.59329e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27086 | 0.27086 | 0.27086 | 0.0 | 76.93 Neigh | 0.019194 | 0.019194 | 0.019194 | 0.0 | 5.45 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 4.34 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.06 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.20 Other | | 0.04585 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 629390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629390 -439.00553 -439.00553 -80.094793 104.87862 32.912495 -378.07549 -439.00553 0 629400 -439.00632 -439.00632 -464.12988 -530.90213 -510.7941 -350.69339 -439.00632 0 629500 -439.00668 -439.00668 6.1432929 21.490148 4.5664109 -7.62668 -439.00668 0 629600 -439.0067 -439.0067 -0.16608674 1.7448779 0.37884744 -2.6219855 -439.0067 0 629700 -439.0067 -439.0067 0.046862313 -0.36510094 -0.27149089 0.77717877 -439.0067 0 629800 -439.0067 -439.0067 -0.030401538 -0.038001556 -0.019728937 -0.033474122 -439.0067 0 629900 -439.0067 -439.0067 -0.033081586 -0.11536417 0.01461026 0.0015091567 -439.0067 0 630000 -439.0067 -439.0067 -0.002227293 -0.011037012 0.0087843251 -0.0044291923 -439.0067 0 630019 -439.0067 -439.0067 0.0038837186 -0.0018923876 0.006498228 0.0070453154 -439.0067 0 Loop time of 0.362039 on 1 procs for 629 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 = -439.005532026 -439.006698389 -439.006698389 Force two-norm initial, final = 0.500103 1.38673e-05 Force max component initial, final = 0.465815 8.68188e-06 Final line search alpha, max atom move = 1 8.68188e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26479 | 0.26479 | 0.26479 | 0.0 | 73.14 Neigh | 0.029882 | 0.029882 | 0.029882 | 0.0 | 8.25 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 4.40 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.06 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.19 Other | | 0.05052 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 116 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 : 630019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630019 -439.04857 -439.04857 -309.76537 -122.39369 -240.6812 -566.22122 -439.04857 0 630100 -439.05104 -439.05104 9.9402603 4.6630959 5.4325521 19.725133 -439.05104 0 630200 -439.05107 -439.05107 -0.54524532 -0.90081502 -1.0728142 0.33789322 -439.05107 0 630300 -439.05107 -439.05107 1.8373293 2.4221212 0.97554182 2.1143248 -439.05107 0 630400 -439.05107 -439.05107 0.00010248563 0.00080685223 -2.9482681e-05 -0.00046991267 -439.05107 0 630500 -439.05107 -439.05107 2.2364496e-05 2.3747833e-05 2.1743533e-05 2.1602122e-05 -439.05107 0 630600 -439.05107 -439.05107 8.0781134e-09 -3.1804228e-08 5.2460801e-08 3.5777671e-09 -439.05107 0 630665 -439.05107 -439.05107 -5.8445312e-09 -2.0282792e-08 -4.3635594e-09 7.1127582e-09 -439.05107 0 Loop time of 0.592046 on 1 procs for 646 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.048573963 -439.051068549 -439.051068549 Force two-norm initial, final = 0.792762 2.94363e-11 Force max component initial, final = 0.697582 2.49796e-11 Final line search alpha, max atom move = 1 2.49796e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45087 | 0.45087 | 0.45087 | 0.0 | 76.15 Neigh | 0.055893 | 0.055893 | 0.055893 | 0.0 | 9.44 Comm | 0.027278 | 0.027278 | 0.027278 | 0.0 | 4.61 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.05722 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 94 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 : 630665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630665 -439.0783 -439.0783 -340.58566 -38.93081 -409.93637 -572.88979 -439.0783 0 630700 -439.08096 -439.08096 -104.27077 -142.82706 -113.17829 -56.806951 -439.08096 0 630800 -439.08109 -439.08109 3.0460695 12.18971 -2.5900192 -0.46148256 -439.08109 0 630900 -439.08111 -439.08111 1.1130935 -0.052334749 3.865147 -0.47353169 -439.08111 0 631000 -439.08111 -439.08111 -1.6621933 -1.0488266 -3.5875407 -0.35021255 -439.08111 0 631100 -439.08111 -439.08111 -0.022789507 -0.040778967 -0.031940548 0.0043509959 -439.08111 0 631200 -439.08111 -439.08111 -8.3329481e-05 -0.00042398722 0.00080857876 -0.00063457998 -439.08111 0 631300 -439.08111 -439.08111 7.6293818e-06 9.3345952e-06 -1.4954867e-06 1.5049037e-05 -439.08111 0 631400 -439.08111 -439.08111 2.8596637e-08 1.0163593e-08 7.4872207e-08 7.5411288e-10 -439.08111 0 631492 -439.08111 -439.08111 -1.2713045e-09 -1.8585258e-09 -1.3962115e-09 -5.591761e-10 -439.08111 0 Loop time of 0.479408 on 1 procs for 827 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 = -439.078303459 -439.081113569 -439.081113569 Force two-norm initial, final = 0.887626 3.76659e-12 Force max component initial, final = 0.705642 2.28789e-12 Final line search alpha, max atom move = 1 2.28789e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33027 | 0.33027 | 0.33027 | 0.0 | 68.89 Neigh | 0.035095 | 0.035095 | 0.035095 | 0.0 | 7.32 Comm | 0.049659 | 0.049659 | 0.049659 | 0.0 | 10.36 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.08 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.16 Other | | 0.06327 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 151 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 : 631492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631492 -439.09252 -439.09252 -172.92252 302.07989 -423.64124 -397.2062 -439.09252 0 631500 -439.09326 -439.09326 323.02685 181.07804 131.36486 656.63765 -439.09326 0 631600 -439.09426 -439.09426 -0.42285207 2.2026376 2.1386039 -5.6097978 -439.09426 0 631700 -439.09428 -439.09428 2.3845216 2.7812743 3.1661068 1.2061838 -439.09428 0 631800 -439.09428 -439.09428 -0.50740872 -1.4941398 0.48463538 -0.5127217 -439.09428 0 631900 -439.09428 -439.09428 -0.020494693 0.030787616 0.13089049 -0.22316219 -439.09428 0 632000 -439.09428 -439.09428 0.0091082248 0.082637832 -0.01944385 -0.035869308 -439.09428 0 632100 -439.09428 -439.09428 0.0027626479 -0.0045495691 0.014544348 -0.0017068355 -439.09428 0 632200 -439.09428 -439.09428 0.001119945 0.0017242184 0.00044293255 0.001192684 -439.09428 0 632300 -439.09428 -439.09428 9.3384864e-07 -4.2115883e-07 -3.4013712e-06 6.6240759e-06 -439.09428 0 632400 -439.09428 -439.09428 -4.1711492e-09 7.670984e-09 -8.8879557e-09 -1.1296476e-08 -439.09428 0 632500 -439.09428 -439.09428 -2.0155239e-09 -2.5233447e-09 -3.5002826e-09 -2.2944365e-11 -439.09428 0 632513 -439.09428 -439.09428 2.1565523e-11 -4.1831035e-10 -2.0173278e-10 6.8473969e-10 -439.09428 0 Loop time of 0.567595 on 1 procs for 1021 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 = -439.092519002 -439.094281005 -439.094281005 Force two-norm initial, final = 0.816496 1.89858e-12 Force max component initial, final = 0.521673 8.43217e-13 Final line search alpha, max atom move = 1 8.43217e-13 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40479 | 0.40479 | 0.40479 | 0.0 | 71.32 Neigh | 0.034714 | 0.034714 | 0.034714 | 0.0 | 6.12 Comm | 0.050021 | 0.050021 | 0.050021 | 0.0 | 8.81 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.05 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.18 Other | | 0.07677 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 135 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 : 632513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632513 -439.08641 -439.08641 76.438003 687.36458 -341.74093 -116.30964 -439.08641 0 632600 -439.08727 -439.08727 -12.463675 -3.221306 -24.390275 -9.779445 -439.08727 0 632700 -439.08729 -439.08729 2.1567811 2.6626274 2.8972805 0.91043547 -439.08729 0 632800 -439.08729 -439.08729 2.086698 0.37919515 1.4628825 4.4180163 -439.08729 0 632900 -439.0873 -439.0873 -1.1267774 -1.3997094 -0.90426413 -1.0763585 -439.0873 0 633000 -439.0873 -439.0873 0.09270922 0.31846369 0.14532122 -0.18565725 -439.0873 0 633100 -439.0873 -439.0873 0.0045787492 -0.0030273011 0.010554773 0.0062087757 -439.0873 0 633200 -439.0873 -439.0873 0.0011143107 0.0045600124 0.00010575019 -0.0013228306 -439.0873 0 633271 -439.0873 -439.0873 -0.0018439922 -0.0023843387 -0.0012702458 -0.001877392 -439.0873 0 Loop time of 0.535451 on 1 procs for 758 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.086412516 -439.087299189 -439.087299189 Force two-norm initial, final = 0.958099 4.06402e-06 Force max component initial, final = 0.84629 2.93325e-06 Final line search alpha, max atom move = 1 2.93325e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40203 | 0.40203 | 0.40203 | 0.0 | 75.08 Neigh | 0.033066 | 0.033066 | 0.033066 | 0.0 | 6.18 Comm | 0.033325 | 0.033325 | 0.033325 | 0.0 | 6.22 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.05 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.15 Other | | 0.06598 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 633271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633271 -439.06489 -439.06489 217.76266 790.60077 -267.78492 130.47212 -439.06489 0 633300 -439.06575 -439.06575 -201.42978 -250.80927 -162.36597 -191.1141 -439.06575 0 633400 -439.06581 -439.06581 -3.5635652 -2.5939241 -3.708697 -4.3880746 -439.06581 0 633500 -439.06583 -439.06583 -0.26252743 -0.75245955 0.0052722776 -0.040395035 -439.06583 0 633600 -439.06583 -439.06583 -0.15555167 -0.10479978 -0.044546985 -0.31730825 -439.06583 0 633700 -439.06583 -439.06583 -0.40026458 -0.57843036 -0.46516958 -0.1571938 -439.06583 0 633800 -439.06583 -439.06583 -0.073235048 -0.17644078 -0.092512145 0.049247777 -439.06583 0 633900 -439.06583 -439.06583 -0.11471847 -0.11213486 -0.17206701 -0.059953541 -439.06583 0 634000 -439.06583 -439.06583 0.06650066 0.070056898 0.050057205 0.079387878 -439.06583 0 634100 -439.06583 -439.06583 0.014653257 -0.026447749 0.0048058036 0.065601715 -439.06583 0 634200 -439.06583 -439.06583 0.0078480655 0.0058527496 0.006173079 0.011518368 -439.06583 0 634300 -439.06583 -439.06583 0.0038946536 0.0073428605 -0.0074996226 0.011840723 -439.06583 0 634400 -439.06583 -439.06583 0.00029612555 0.00028360257 0.00029400217 0.00031077191 -439.06583 0 634500 -439.06583 -439.06583 -4.3642787e-09 2.1777709e-08 2.5073368e-08 -5.9943913e-08 -439.06583 0 634593 -439.06583 -439.06583 1.3094966e-09 1.7186397e-09 2.4705719e-09 -2.6072179e-10 -439.06583 0 Loop time of 0.666398 on 1 procs for 1322 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.064889878 -439.065830685 -439.065830685 Force two-norm initial, final = 1.04222 1.67748e-11 Force max component initial, final = 0.973423 3.95216e-12 Final line search alpha, max atom move = 1 3.95216e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49644 | 0.49644 | 0.49644 | 0.0 | 74.50 Neigh | 0.038595 | 0.038595 | 0.038595 | 0.0 | 5.79 Comm | 0.050581 | 0.050581 | 0.050581 | 0.0 | 7.59 Output | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.08 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.19 Other | | 0.07897 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 109 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 : 634593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634593 -439.04506 -439.04506 162.43277 520.40833 -252.7086 219.59857 -439.04506 0 634600 -439.04557 -439.04557 72.065369 -28.85579 388.50545 -143.45355 -439.04557 0 634700 -439.046 -439.046 10.220217 10.644993 8.5425039 11.473154 -439.046 0 634800 -439.04601 -439.04601 -0.18215073 -0.25401106 -0.31962031 0.027179173 -439.04601 0 634900 -439.04601 -439.04601 0.024765982 -0.0078111077 0.083815653 -0.0017066009 -439.04601 0 635000 -439.04601 -439.04601 -0.030637944 -0.0074805991 -0.040695427 -0.043737805 -439.04601 0 635100 -439.04601 -439.04601 -0.0023913719 -7.6547387e-05 -0.0033065932 -0.0037909751 -439.04601 0 635105 -439.04601 -439.04601 0.00057532614 0.00032495757 0.00073243348 0.00066858735 -439.04601 0 Loop time of 0.224553 on 1 procs for 512 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 = -439.045058214 -439.046009247 -439.046009247 Force two-norm initial, final = 0.766457 1.328e-06 Force max component initial, final = 0.640858 9.0254e-07 Final line search alpha, max atom move = 1 9.0254e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16618 | 0.16618 | 0.16618 | 0.0 | 74.00 Neigh | 0.022765 | 0.022765 | 0.022765 | 0.0 | 10.14 Comm | 0.0099983 | 0.0099983 | 0.0099983 | 0.0 | 4.45 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.08 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.19 Other | | 0.02501 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 635105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635105 -439.03258 -439.03258 -42.583001 -44.136566 -243.33372 159.72128 -439.03258 0 635200 -439.03292 -439.03292 -3.2831502 -3.4943241 -2.6100767 -3.7450499 -439.03292 0 635300 -439.03293 -439.03293 -0.10737113 0.30045497 -0.037190998 -0.58537736 -439.03293 0 635400 -439.03293 -439.03293 -0.33321219 -0.10935252 -0.35538436 -0.53489968 -439.03293 0 635500 -439.03293 -439.03293 -0.082378375 -0.036345256 -0.11155866 -0.09923121 -439.03293 0 635600 -439.03293 -439.03293 -0.057788994 -0.043642824 -0.060395232 -0.069328928 -439.03293 0 635700 -439.03293 -439.03293 -0.021812828 -0.0087560801 -0.028148775 -0.028533629 -439.03293 0 635800 -439.03293 -439.03293 -0.0099380687 -0.005555872 -0.013596149 -0.010662185 -439.03293 0 635900 -439.03293 -439.03293 -6.746255e-08 2.3001917e-06 2.1846641e-07 -2.7210458e-06 -439.03293 0 635980 -439.03293 -439.03293 8.901981e-10 8.0517424e-08 -3.3305146e-08 -4.4541684e-08 -439.03293 0 Loop time of 0.626696 on 1 procs for 875 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 = -439.032581462 -439.032931039 -439.032931039 Force two-norm initial, final = 0.367254 1.30049e-10 Force max component initial, final = 0.2997 9.91639e-11 Final line search alpha, max atom move = 1 9.91639e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44852 | 0.44852 | 0.44852 | 0.0 | 71.57 Neigh | 0.034008 | 0.034008 | 0.034008 | 0.0 | 5.43 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.79 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.016665 | 0.016665 | 0.016665 | 0.0 | 2.66 Other | | 0.1098 | | | 17.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 635980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635980 -439.00707 -439.00707 -162.97786 -506.03362 -172.77423 189.87427 -439.00707 0 636000 -439.00748 -439.00748 -1.5267972 40.13823 -3.4641573 -41.254464 -439.00748 0 636100 -439.00751 -439.00751 -5.4074395 0.79899615 -12.924662 -4.0966527 -439.00751 0 636200 -439.00751 -439.00751 -1.4784631 0.70971977 -1.9588605 -3.1862487 -439.00751 0 636300 -439.00751 -439.00751 -0.19927335 0.6632197 -0.17238305 -1.0886567 -439.00751 0 636400 -439.00751 -439.00751 0.049884838 0.033900874 0.013681945 0.10207169 -439.00751 0 636500 -439.00751 -439.00751 0.022223979 0.029648364 0.017720193 0.019303382 -439.00751 0 636600 -439.00751 -439.00751 0.085881486 0.14294596 0.12333484 -0.008636339 -439.00751 0 636700 -439.00751 -439.00751 0.02704513 -0.067343996 0.14558881 0.0028905703 -439.00751 0 636800 -439.00751 -439.00751 0.040189729 0.031169547 0.046205281 0.043194358 -439.00751 0 636900 -439.00751 -439.00751 0.00047726457 0.0018638259 0.0011483861 -0.0015804182 -439.00751 0 637000 -439.00751 -439.00751 0.00091984644 0.0012390993 0.00059819929 0.00092224069 -439.00751 0 637100 -439.00751 -439.00751 1.0855604e-06 -3.6679277e-07 -1.0275176e-05 1.389865e-05 -439.00751 0 637193 -439.00751 -439.00751 -1.5331932e-09 -5.7020016e-09 4.1850469e-09 -3.082625e-09 -439.00751 0 Loop time of 0.542443 on 1 procs for 1213 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 = -439.007074043 -439.007514056 -439.007514056 Force two-norm initial, final = 0.701806 1.38399e-11 Force max component initial, final = 0.623248 7.02523e-12 Final line search alpha, max atom move = 1 7.02523e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42582 | 0.42582 | 0.42582 | 0.0 | 78.50 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 3.96 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 4.22 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.05 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.21 Other | | 0.07081 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 637193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637193 -438.95026 -438.95026 -68.830156 -534.57959 -82.257516 410.34664 -438.95026 0 637200 -438.95109 -438.95109 -535.04649 -884.40031 -379.89921 -340.83994 -438.95109 0 637300 -438.95164 -438.95164 -19.704977 0.13418663 -40.97436 -18.274758 -438.95164 0 637400 -438.95167 -438.95167 -1.3881506 -3.4985204 0.84129903 -1.5072306 -438.95167 0 637500 -438.95167 -438.95167 0.2716511 0.59299624 0.081174111 0.14078295 -438.95167 0 637594 -438.95167 -438.95167 0.052471875 0.077237194 0.12026027 -0.040081839 -438.95167 0 Loop time of 0.225967 on 1 procs for 401 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 = -438.950257661 -438.951673624 -438.951673624 Force two-norm initial, final = 0.846839 0.000217807 Force max component initial, final = 0.65834 0.000148076 Final line search alpha, max atom move = 1 0.000148076 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15491 | 0.15491 | 0.15491 | 0.0 | 68.55 Neigh | 0.034218 | 0.034218 | 0.034218 | 0.0 | 15.14 Comm | 0.010673 | 0.010673 | 0.010673 | 0.0 | 4.72 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.05 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.18 Other | | 0.02563 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 637594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637594 -438.86712 -438.86712 11.136025 -463.58957 -75.469039 572.46668 -438.86712 0 637600 -438.86816 -438.86816 43.938308 -112.85546 423.51603 -178.84565 -438.86816 0 637700 -438.86918 -438.86918 6.417624 4.7917544 0.57364894 13.887469 -438.86918 0 637800 -438.86921 -438.86921 3.1102909 11.336049 -0.54132599 -1.4638507 -438.86921 0 637900 -438.86921 -438.86921 0.17257758 0.082188098 0.33179195 0.10375269 -438.86921 0 638000 -438.86922 -438.86922 -0.013025559 0.014433066 0.0082600636 -0.061769805 -438.86922 0 638090 -438.86922 -438.86922 0.0069122396 0.028721742 -0.0040951025 -0.0038899209 -438.86922 0 Loop time of 0.345924 on 1 procs for 496 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 = -438.867121774 -438.86921501 -438.86921501 Force two-norm initial, final = 0.927346 3.89712e-05 Force max component initial, final = 0.704969 3.53884e-05 Final line search alpha, max atom move = 1 3.53884e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24839 | 0.24839 | 0.24839 | 0.0 | 71.81 Neigh | 0.037568 | 0.037568 | 0.037568 | 0.0 | 10.86 Comm | 0.025904 | 0.025904 | 0.025904 | 0.0 | 7.49 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.06 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.15 Other | | 0.03333 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 638090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638090 -438.83316 -438.83316 -25.575745 49.557382 -342.649 216.36439 -438.83316 0 638100 -438.83342 -438.83342 -30.894209 -38.990287 -28.106921 -25.585419 -438.83342 0 638200 -438.83348 -438.83348 -5.185127 -5.2596303 -1.9870437 -8.3087071 -438.83348 0 638300 -438.83348 -438.83348 0.63598426 -0.065676837 -0.37473522 2.3483648 -438.83348 0 638400 -438.83348 -438.83348 -0.29057298 -0.22374767 -0.32705032 -0.32092095 -438.83348 0 638500 -438.83348 -438.83348 -0.030792789 -0.028894718 -0.031211237 -0.032272412 -438.83348 0 638600 -438.83348 -438.83348 0.00014281372 0.00013343059 8.3612669e-05 0.0002113979 -438.83348 0 638700 -438.83348 -438.83348 -3.9934297e-07 -4.099986e-07 -3.2500832e-07 -4.63022e-07 -438.83348 0 638762 -438.83348 -438.83348 -2.7347877e-09 -7.7338108e-09 4.1673005e-09 -4.6378527e-09 -438.83348 0 Loop time of 0.509229 on 1 procs for 672 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 = -438.833162229 -438.833478726 -438.833478726 Force two-norm initial, final = 0.505947 2.10808e-11 Force max component initial, final = 0.421967 9.52257e-12 Final line search alpha, max atom move = 1 9.52257e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38535 | 0.38535 | 0.38535 | 0.0 | 75.67 Neigh | 0.031563 | 0.031563 | 0.031563 | 0.0 | 6.20 Comm | 0.02576 | 0.02576 | 0.02576 | 0.0 | 5.06 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.04 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.13 Other | | 0.06566 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 88 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 : 638762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638762 -438.73458 -438.73458 -56.590593 -633.7005 -109.59551 573.52423 -438.73458 0 638800 -438.73643 -438.73643 1.6296863 4.3713744 2.2683872 -1.7507026 -438.73643 0 638900 -438.73655 -438.73655 -2.0718079 -2.2414189 1.4771026 -5.4511073 -438.73655 0 639000 -438.73657 -438.73657 -0.70742394 -1.65371 -0.19194562 -0.27661621 -438.73657 0 639100 -438.73657 -438.73657 -0.12526154 -0.20775652 -0.19742906 0.029400954 -438.73657 0 639200 -438.73657 -438.73657 0.011558226 0.014361894 0.0081846894 0.012128093 -438.73657 0 639300 -438.73657 -438.73657 -2.8179336e-05 -5.2947325e-05 -2.4330951e-05 -7.2597311e-06 -438.73657 0 639362 -438.73657 -438.73657 1.3954298e-05 1.5452649e-05 4.6934765e-05 -2.0524521e-05 -438.73657 0 Loop time of 0.295302 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 = -438.734583258 -438.736567435 -438.736567435 Force two-norm initial, final = 1.07289 6.66203e-08 Force max component initial, final = 0.780387 5.7791e-08 Final line search alpha, max atom move = 1 5.7791e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21619 | 0.21619 | 0.21619 | 0.0 | 73.21 Neigh | 0.029195 | 0.029195 | 0.029195 | 0.0 | 9.89 Comm | 0.013718 | 0.013718 | 0.013718 | 0.0 | 4.65 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.08 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.20 Other | | 0.03538 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 639362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639362 -438.64811 -438.64811 -10.847918 -536.67991 -92.787863 596.92402 -438.64811 0 639400 -438.64988 -438.64988 -34.446425 32.708752 -134.29411 -1.7539143 -438.64988 0 639500 -438.65004 -438.65004 -8.1207001 -4.6608656 -10.43379 -9.2674445 -438.65004 0 639600 -438.65004 -438.65004 2.1673643 1.2760665 3.4141387 1.8118877 -438.65004 0 639700 -438.65004 -438.65004 0.48171582 0.25720704 0.43678154 0.75115889 -438.65004 0 639800 -438.65004 -438.65004 -0.037652777 -0.095966348 -0.015915349 -0.0010766336 -438.65004 0 639900 -438.65004 -438.65004 -0.0024135965 -0.0018536506 -0.0039395935 -0.0014475453 -438.65004 0 640000 -438.65004 -438.65004 -1.2371857e-05 -2.9516378e-06 -1.5492369e-05 -1.8671564e-05 -438.65004 0 640100 -438.65004 -438.65004 2.3273384e-07 -1.5410549e-06 3.4768807e-06 -1.2376242e-06 -438.65004 0 Loop time of 0.354809 on 1 procs for 738 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 = -438.648112172 -438.650041719 -438.650041719 Force two-norm initial, final = 1.00823 4.98638e-09 Force max component initial, final = 0.735091 4.28131e-09 Final line search alpha, max atom move = 1 4.28131e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27009 | 0.27009 | 0.27009 | 0.0 | 76.12 Neigh | 0.027202 | 0.027202 | 0.027202 | 0.0 | 7.67 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 4.21 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.05 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.19 Other | | 0.04175 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 640100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640100 -438.5757 -438.5757 72.652776 -372.48645 -37.189602 627.63438 -438.5757 0 640200 -438.57766 -438.57766 20.967523 20.735829 20.168319 21.99842 -438.57766 0 640300 -438.57768 -438.57768 4.878435 -4.9203635 7.940853 11.614815 -438.57768 0 640400 -438.57768 -438.57768 1.8142512 1.6291065 2.4337765 1.3798707 -438.57768 0 640500 -438.57768 -438.57768 0.005388983 0.0362396 -0.014833896 -0.0052387546 -438.57768 0 640600 -438.57768 -438.57768 -0.00010116831 -0.00116301 0.00040001402 0.00045949106 -438.57768 0 640700 -438.57768 -438.57768 3.7318517e-06 3.0568997e-06 4.725661e-06 3.4129942e-06 -438.57768 0 640800 -438.57768 -438.57768 2.6459713e-07 4.10034e-07 2.0731699e-08 3.630257e-07 -438.57768 0 640900 -438.57768 -438.57768 3.3590486e-08 2.4203195e-08 5.8525059e-08 1.8043203e-08 -438.57768 0 641000 -438.57768 -438.57768 -5.0466996e-09 -8.1154553e-09 -6.5470437e-09 -4.7759994e-10 -438.57768 0 641037 -438.57768 -438.57768 -6.1163312e-10 5.2664638e-10 -4.8932982e-10 -1.8722159e-09 -438.57768 0 Loop time of 0.483994 on 1 procs for 937 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 = -438.575702972 -438.577682117 -438.577682117 Force two-norm initial, final = 0.916512 2.68914e-12 Force max component initial, final = 0.772927 2.30492e-12 Final line search alpha, max atom move = 1 2.30492e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34747 | 0.34747 | 0.34747 | 0.0 | 71.79 Neigh | 0.047421 | 0.047421 | 0.047421 | 0.0 | 9.80 Comm | 0.018853 | 0.018853 | 0.018853 | 0.0 | 3.90 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.05 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.17 Other | | 0.06921 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 130 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 : 641037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641037 -438.51745 -438.51745 115.19394 -247.16108 -6.0506536 598.79355 -438.51745 0 641100 -438.5191 -438.5191 -62.869653 -87.442247 -86.512506 -14.654206 -438.5191 0 641200 -438.51918 -438.51918 -5.4628423 -3.5022783 -7.7988689 -5.0873798 -438.51918 0 641300 -438.51919 -438.51919 -0.080719896 0.0071782074 -0.14998606 -0.099351837 -438.51919 0 641400 -438.51919 -438.51919 0.16825753 0.23298663 0.15312503 0.11866092 -438.51919 0 641500 -438.51919 -438.51919 -0.014560265 -0.012072303 -0.01668314 -0.014925351 -438.51919 0 641600 -438.51919 -438.51919 -0.00012249836 0.00026367552 -0.00028799937 -0.00034317124 -438.51919 0 641700 -438.51919 -438.51919 -1.0694408e-05 -3.0379832e-06 5.0056553e-06 -3.4050896e-05 -438.51919 0 641768 -438.51919 -438.51919 -2.1461551e-08 -1.2236685e-07 -8.4108728e-08 1.4209093e-07 -438.51919 0 Loop time of 0.517833 on 1 procs for 731 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 = -438.517446672 -438.519185943 -438.519185943 Force two-norm initial, final = 0.815158 4.7801e-09 Force max component initial, final = 0.737463 1.57836e-09 Final line search alpha, max atom move = 1 1.57836e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41478 | 0.41478 | 0.41478 | 0.0 | 80.10 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 6.05 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 2.83 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.05 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.12 Other | | 0.05616 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 141 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 : 641768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641768 -438.47356 -438.47356 117.29865 -162.90088 2.3318042 512.46502 -438.47356 0 641800 -438.47469 -438.47469 8.8984239 -7.4442958 -17.278187 51.417755 -438.47469 0 641900 -438.4748 -438.4748 -2.6439333 -16.843266 -4.2487358 13.160202 -438.4748 0 642000 -438.47482 -438.47482 -0.12816427 -1.5731131 -2.9805391 4.1691594 -438.47482 0 642100 -438.47482 -438.47482 -0.0075797532 0.47234082 -0.20787409 -0.28720598 -438.47482 0 642200 -438.47482 -438.47482 0.0079465073 -0.0039567583 0.0062255252 0.021570755 -438.47482 0 642300 -438.47482 -438.47482 -0.0013964829 0.016406034 -0.022562274 0.0019667916 -438.47482 0 642400 -438.47482 -438.47482 0.0039395566 0.0043878813 0.0033074176 0.0041233709 -438.47482 0 642500 -438.47482 -438.47482 0.00027206739 0.00027203336 0.00027002345 0.00027414534 -438.47482 0 642600 -438.47482 -438.47482 -1.6439343e-07 -2.3428523e-07 -1.0869914e-07 -1.5019591e-07 -438.47482 0 642700 -438.47482 -438.47482 -5.3989272e-09 -2.5326157e-08 -1.4153823e-08 2.3283198e-08 -438.47482 0 642800 -438.47482 -438.47482 3.8503256e-09 4.9018238e-09 3.0179734e-09 3.6311797e-09 -438.47482 0 642837 -438.47482 -438.47482 6.8239064e-10 6.2922651e-10 2.793952e-10 1.1385502e-09 -438.47482 0 Loop time of 1.13078 on 1 procs for 1069 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 = -438.473564853 -438.474822089 -438.474822089 Force two-norm initial, final = 0.677804 2.63491e-12 Force max component initial, final = 0.631202 1.40213e-12 Final line search alpha, max atom move = 1 1.40213e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91156 | 0.91156 | 0.91156 | 0.0 | 80.61 Neigh | 0.04263 | 0.04263 | 0.04263 | 0.0 | 3.77 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 3.17 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.03 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.09 Other | | 0.1393 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 642837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642837 -438.44389 -438.44389 93.600429 -103.87889 1.562986 383.11719 -438.44389 0 642900 -438.44458 -438.44458 3.768364 4.8606523 2.6919841 3.7524556 -438.44458 0 643000 -438.4446 -438.4446 2.5561575 8.2397705 -4.615287 4.043989 -438.4446 0 643100 -438.4446 -438.4446 -0.10470732 0.029664085 0.0062771585 -0.35006319 -438.4446 0 643200 -438.4446 -438.4446 -0.018666722 -0.35954424 0.074627683 0.22891639 -438.4446 0 643300 -438.4446 -438.4446 0.019450228 0.022780742 -0.027685229 0.06325517 -438.4446 0 643374 -438.4446 -438.4446 0.0035675476 0.0079032362 -0.0017529844 0.0045523909 -438.4446 0 Loop time of 0.513593 on 1 procs for 537 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.443886115 -438.444603464 -438.444603464 Force two-norm initial, final = 0.501127 1.49942e-05 Force max component initial, final = 0.471928 9.73714e-06 Final line search alpha, max atom move = 1 9.73714e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35851 | 0.35851 | 0.35851 | 0.0 | 69.80 Neigh | 0.054845 | 0.054845 | 0.054845 | 0.0 | 10.68 Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 2.66 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.04 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.11 Other | | 0.08578 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 643374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643374 -438.42712 -438.42712 52.027767 -65.229581 -3.9715575 225.28444 -438.42712 0 643400 -438.42736 -438.42736 4.7323315 8.4620336 14.400386 -8.6654252 -438.42736 0 643500 -438.42738 -438.42738 -1.3309224 -1.3430625 -0.87981823 -1.7698864 -438.42738 0 643600 -438.42738 -438.42738 -0.21785544 -0.50731216 0.7375088 -0.88376296 -438.42738 0 643700 -438.42739 -438.42739 -0.37710234 -0.31098053 -0.54269856 -0.27762794 -438.42739 0 643800 -438.42739 -438.42739 -0.14716933 -0.29655566 -0.078600151 -0.066352182 -438.42739 0 643900 -438.42739 -438.42739 -0.054547591 -0.10956343 -0.019455417 -0.034623924 -438.42739 0 644000 -438.42739 -438.42739 -0.029777965 -0.026427801 -0.036205737 -0.026700356 -438.42739 0 644100 -438.42739 -438.42739 0.030155654 0.029345269 0.021153301 0.039968392 -438.42739 0 644130 -438.42739 -438.42739 -0.010599594 -0.0013256759 -0.0099272758 -0.020545832 -438.42739 0 Loop time of 0.39616 on 1 procs for 756 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 = -438.427116561 -438.427385163 -438.427385163 Force two-norm initial, final = 0.296703 3.90609e-05 Force max component initial, final = 0.277527 2.53087e-05 Final line search alpha, max atom move = 1 2.53087e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30281 | 0.30281 | 0.30281 | 0.0 | 76.44 Neigh | 0.023828 | 0.023828 | 0.023828 | 0.0 | 6.01 Comm | 0.017029 | 0.017029 | 0.017029 | 0.0 | 4.30 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.06 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.21 Other | | 0.05141 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 644130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644130 -438.42156 -438.42156 15.978498 -24.436791 -3.2236168 75.595901 -438.42156 0 644200 -438.42161 -438.42161 -2.5368861 -5.9761077 2.6731672 -4.3077176 -438.42161 0 644300 -438.42161 -438.42161 -0.34866406 0.35615507 -0.70629449 -0.69585275 -438.42161 0 644400 -438.42161 -438.42161 -0.53449956 -0.62498864 -0.92961978 -0.048890256 -438.42161 0 644500 -438.42161 -438.42161 -0.13034443 -0.15267964 -0.064764245 -0.1735894 -438.42161 0 644600 -438.42161 -438.42161 -0.052831975 -0.048742733 0.0030087883 -0.11276198 -438.42161 0 644700 -438.42161 -438.42161 -0.049030255 -0.098286966 -0.1654079 0.1166041 -438.42161 0 644800 -438.42161 -438.42161 -0.058861026 -0.032949379 -0.092347293 -0.051286406 -438.42161 0 644900 -438.42161 -438.42161 5.6668942e-07 -9.5610815e-05 0.00014800899 -5.0698106e-05 -438.42161 0 645000 -438.42161 -438.42161 -9.9863125e-09 7.5904479e-09 3.0246146e-09 -4.0574e-08 -438.42161 0 645100 -438.42161 -438.42161 6.5915242e-09 1.3631612e-08 -5.9737896e-09 1.211675e-08 -438.42161 0 645164 -438.42161 -438.42161 -2.2414806e-09 -6.5461271e-10 -2.6544522e-09 -3.4153768e-09 -438.42161 0 Loop time of 0.482052 on 1 procs for 1034 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 = -438.421561633 -438.421613613 -438.421613613 Force two-norm initial, final = 0.10235 5.71871e-12 Force max component initial, final = 0.09313 4.20745e-12 Final line search alpha, max atom move = 1 4.20745e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38678 | 0.38678 | 0.38678 | 0.0 | 80.24 Neigh | 0.0098789 | 0.0098789 | 0.0098789 | 0.0 | 2.05 Comm | 0.019964 | 0.019964 | 0.019964 | 0.0 | 4.14 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.07 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.21 Other | | 0.06409 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 44 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 : 645164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645164 -438.42651 -438.42651 -12.782846 21.583774 3.0981539 -63.030466 -438.42651 0 645200 -438.42655 -438.42655 14.401457 22.903102 3.0873806 17.213888 -438.42655 0 645300 -438.42656 -438.42656 1.0544796 1.8099745 0.11643013 1.237034 -438.42656 0 645400 -438.42656 -438.42656 0.66554244 1.5832557 0.29007002 0.12330156 -438.42656 0 645500 -438.42656 -438.42656 0.1019054 -0.041051401 0.31499977 0.031767832 -438.42656 0 645600 -438.42656 -438.42656 -0.00061739817 0.0063609318 0.0076126486 -0.015825775 -438.42656 0 645700 -438.42656 -438.42656 -1.8737715e-06 -2.4042308e-06 -1.6557216e-06 -1.5613621e-06 -438.42656 0 645800 -438.42656 -438.42656 4.8395896e-08 4.9865811e-08 3.9616967e-08 5.570491e-08 -438.42656 0 645900 -438.42656 -438.42656 -7.6460216e-09 -2.2835451e-09 -2.0255327e-08 -3.9919294e-10 -438.42656 0 645914 -438.42656 -438.42656 -9.6360405e-09 5.580639e-10 -1.2377786e-08 -1.70884e-08 -438.42656 0 Loop time of 0.489727 on 1 procs for 750 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 = -438.426513344 -438.426556298 -438.426556298 Force two-norm initial, final = 0.0863138 2.85467e-11 Force max component initial, final = 0.077651 2.10527e-11 Final line search alpha, max atom move = 1 2.10527e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37505 | 0.37505 | 0.37505 | 0.0 | 76.58 Neigh | 0.010053 | 0.010053 | 0.010053 | 0.0 | 2.05 Comm | 0.014349 | 0.014349 | 0.014349 | 0.0 | 2.93 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.06 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.15 Other | | 0.08923 | | | 18.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 645914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645914 -438.44262 -438.44262 -45.008276 64.056126 5.9092582 -204.99021 -438.44262 0 646000 -438.44285 -438.44285 2.2370419 7.7466518 2.2302879 -3.2658141 -438.44285 0 646100 -438.44285 -438.44285 0.85191659 0.44228178 1.4748182 0.63864984 -438.44285 0 646200 -438.44285 -438.44285 -0.045794283 -0.10560226 -0.077365817 0.045585226 -438.44285 0 646300 -438.44285 -438.44285 0.0085429014 0.008171587 0.015641403 0.001815714 -438.44285 0 646400 -438.44285 -438.44285 0.0016507449 -0.0011665411 0.0054127696 0.00070600634 -438.44285 0 646500 -438.44285 -438.44285 0.0012478861 0.0037620943 -0.00030878978 0.00029035383 -438.44285 0 646548 -438.44285 -438.44285 0.0067461415 0.0024365809 0.0068468345 0.010955009 -438.44285 0 Loop time of 0.33836 on 1 procs for 634 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 = -438.442619812 -438.442854474 -438.442854474 Force two-norm initial, final = 0.271611 1.65811e-05 Force max component initial, final = 0.252537 1.34969e-05 Final line search alpha, max atom move = 1 1.34969e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26262 | 0.26262 | 0.26262 | 0.0 | 77.62 Neigh | 0.017499 | 0.017499 | 0.017499 | 0.0 | 5.17 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 4.13 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.07 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.19 Other | | 0.0434 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 646548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646548 -438.47138 -438.47138 -82.729794 102.03061 2.3623315 -352.58233 -438.47138 0 646600 -438.47199 -438.47199 23.248827 22.410635 18.217607 29.118239 -438.47199 0 646700 -438.47203 -438.47203 -0.6527912 -1.0783786 0.96987499 -1.84987 -438.47203 0 646800 -438.47203 -438.47203 -0.67723913 -0.56774241 -0.50056975 -0.96340524 -438.47203 0 646900 -438.47203 -438.47203 0.022294385 -0.0028827539 -0.012451047 0.082216955 -438.47203 0 647000 -438.47203 -438.47203 -0.013768536 -0.011025464 -0.014201111 -0.016079034 -438.47203 0 647100 -438.47203 -438.47203 -0.00089809617 -0.0040093529 -0.0021462508 0.0034613152 -438.47203 0 647200 -438.47203 -438.47203 -0.0044013792 -0.0073742743 -0.0023972139 -0.0034326495 -438.47203 0 647300 -438.47203 -438.47203 0.0010124202 0.00095697597 0.0010381114 0.0010421733 -438.47203 0 647400 -438.47203 -438.47203 4.4429159e-09 9.7921228e-09 -1.7720501e-08 2.1257126e-08 -438.47203 0 647430 -438.47203 -438.47203 2.8435597e-09 -7.3417254e-09 -4.3995013e-10 1.6312355e-08 -438.47203 0 Loop time of 0.606301 on 1 procs for 882 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 = -438.471384553 -438.472030836 -438.472030836 Force two-norm initial, final = 0.46309 2.95224e-11 Force max component initial, final = 0.434347 2.00973e-11 Final line search alpha, max atom move = 1 2.00973e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48603 | 0.48603 | 0.48603 | 0.0 | 80.16 Neigh | 0.027523 | 0.027523 | 0.027523 | 0.0 | 4.54 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.39 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.07 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.17 Other | | 0.07073 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 647430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647430 -438.51416 -438.51416 -103.87929 158.022 2.8010035 -472.46087 -438.51416 0 647500 -438.51529 -438.51529 -26.646707 -20.409787 -49.735394 -9.7949408 -438.51529 0 647600 -438.51531 -438.51531 -1.0549743 -0.51582347 -0.91364952 -1.7354499 -438.51531 0 647700 -438.51531 -438.51531 -0.047302617 -0.18427489 0.5118675 -0.46950047 -438.51531 0 647800 -438.51531 -438.51531 0.0063288505 0.020383087 0.076251892 -0.077648427 -438.51531 0 647900 -438.51531 -438.51531 0.018904495 -0.05360726 0.064568935 0.045751811 -438.51531 0 648000 -438.51531 -438.51531 0.0030953716 0.00011742222 0.0014404175 0.007728275 -438.51531 0 648100 -438.51531 -438.51531 0.0023833177 -0.0046506784 0.011320795 0.00047983687 -438.51531 0 648200 -438.51531 -438.51531 6.4173181e-07 8.3454463e-06 1.6337279e-05 -2.275753e-05 -438.51531 0 648213 -438.51531 -438.51531 -1.2694743e-05 -1.7944398e-05 -8.1469913e-06 -1.1992841e-05 -438.51531 0 Loop time of 0.550736 on 1 procs for 783 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 = -438.514163305 -438.515313223 -438.515313223 Force two-norm initial, final = 0.627521 2.84337e-08 Force max component initial, final = 0.581986 2.20983e-08 Final line search alpha, max atom move = 1 2.20983e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4393 | 0.4393 | 0.4393 | 0.0 | 79.77 Neigh | 0.035639 | 0.035639 | 0.035639 | 0.0 | 6.47 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 3.58 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.05 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.15 Other | | 0.05498 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 648213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648213 -438.57118 -438.57118 -98.853204 240.48018 11.754627 -548.79442 -438.57118 0 648300 -438.57272 -438.57272 10.142971 15.28731 3.3853355 11.756268 -438.57272 0 648400 -438.57276 -438.57276 -5.3811112 -6.2151873 -5.7780101 -4.1501361 -438.57276 0 648500 -438.57277 -438.57277 0.35666265 0.89576249 -1.1853998 1.3596252 -438.57277 0 648600 -438.57277 -438.57277 0.67593261 1.0705073 0.44592231 0.51136818 -438.57277 0 648700 -438.57277 -438.57277 -0.33593994 -0.043163466 -0.71343586 -0.25122048 -438.57277 0 648800 -438.57277 -438.57277 -0.016699323 -0.008958171 0.071359102 -0.1124989 -438.57277 0 648900 -438.57277 -438.57277 0.029285196 0.014970257 0.026096131 0.046789199 -438.57277 0 649000 -438.57277 -438.57277 -1.0852073e-07 -2.6162552e-05 2.7129522e-05 -1.2925326e-06 -438.57277 0 649100 -438.57277 -438.57277 -1.2144868e-08 -2.5707713e-08 3.1445081e-08 -4.2171973e-08 -438.57277 0 649127 -438.57277 -438.57277 -1.02044e-07 -1.4677402e-07 -9.2880257e-08 -6.6477735e-08 -438.57277 0 Loop time of 0.951734 on 1 procs for 914 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 = -438.571175308 -438.572770346 -438.572770346 Force two-norm initial, final = 0.753313 2.31525e-10 Force max component initial, final = 0.675954 1.80718e-10 Final line search alpha, max atom move = 1 1.80718e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72825 | 0.72825 | 0.72825 | 0.0 | 76.52 Neigh | 0.049898 | 0.049898 | 0.049898 | 0.0 | 5.24 Comm | 0.030535 | 0.030535 | 0.030535 | 0.0 | 3.21 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.04 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.11 Other | | 0.1417 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 124 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 : 649127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649127 -438.6423 -438.6423 -55.118173 365.92782 38.278747 -569.56109 -438.6423 0 649200 -438.64404 -438.64404 -0.054364815 -1.5279518 -3.0652964 4.4301538 -438.64404 0 649300 -438.6441 -438.6441 -2.5361168 -3.0904749 -2.0165155 -2.5013599 -438.6441 0 649400 -438.6441 -438.6441 -0.88170451 -3.4484691 2.407758 -1.6044024 -438.6441 0 649500 -438.64411 -438.64411 0.0031898827 -4.8130933e-05 0.0039385942 0.0056791848 -438.64411 0 649600 -438.64411 -438.64411 0.0016018584 -0.00056519869 0.0035398001 0.001830974 -438.64411 0 649696 -438.64411 -438.64411 -8.0073553e-06 -9.2168355e-06 -1.9683183e-06 -1.2836912e-05 -438.64411 0 Loop time of 0.555417 on 1 procs for 569 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 = -438.642295951 -438.644106765 -438.644106765 Force two-norm initial, final = 0.849149 2.07054e-08 Force max component initial, final = 0.701466 1.58145e-08 Final line search alpha, max atom move = 1 1.58145e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42186 | 0.42186 | 0.42186 | 0.0 | 75.95 Neigh | 0.07083 | 0.07083 | 0.07083 | 0.0 | 12.75 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 4.48 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.11 Other | | 0.03713 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 155 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 : 649696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649696 -438.72786 -438.72786 23.656554 522.72913 88.292746 -540.05222 -438.72786 0 649700 -438.72829 -438.72829 77.960078 -27.853023 211.87959 49.853669 -438.72829 0 649800 -438.72958 -438.72958 -34.831525 -46.896655 -41.202036 -16.395885 -438.72958 0 649900 -438.72962 -438.72962 7.7089741 10.043008 11.787621 1.2962938 -438.72962 0 650000 -438.72962 -438.72962 -0.59794891 0.84354724 -3.4624348 0.82504086 -438.72962 0 650100 -438.72962 -438.72962 -0.028681408 -0.087908015 0.031723791 -0.029859998 -438.72962 0 650200 -438.72962 -438.72962 0.022358346 0.015041091 0.011261834 0.040772112 -438.72962 0 650300 -438.72962 -438.72962 0.0010926355 0.0012868668 0.00028164652 0.0017093933 -438.72962 0 650400 -438.72962 -438.72962 1.0109545e-05 0.00076486295 -0.00050397648 -0.00023055784 -438.72962 0 650500 -438.72962 -438.72962 1.3187963e-08 1.7935191e-07 -8.3368965e-08 -5.6419056e-08 -438.72962 0 650600 -438.72962 -438.72962 -2.3387257e-10 -3.8718088e-09 7.660446e-10 2.4041465e-09 -438.72962 0 650624 -438.72962 -438.72962 1.1122966e-08 2.4791347e-08 3.5244654e-09 5.0530844e-09 -438.72962 0 Loop time of 0.439237 on 1 procs for 928 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 = -438.727860263 -438.729623733 -438.729623733 Force two-norm initial, final = 0.942848 3.18289e-11 Force max component initial, final = 0.665073 3.05142e-11 Final line search alpha, max atom move = 1 3.05142e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32684 | 0.32684 | 0.32684 | 0.0 | 74.41 Neigh | 0.037945 | 0.037945 | 0.037945 | 0.0 | 8.64 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 4.56 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.08 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.18 Other | | 0.05328 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 154 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 : 650624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650624 -438.82433 -438.82433 55.695127 601.37174 101.58386 -535.87022 -438.82433 0 650700 -438.82617 -438.82617 -1.2082018 -1.4104235 0.5523343 -2.7665162 -438.82617 0 650800 -438.82619 -438.82619 1.1090739 4.359126 -1.0489382 0.01703375 -438.82619 0 650900 -438.8262 -438.8262 -0.40059147 -1.2506807 0.92063144 -0.87172514 -438.8262 0 651000 -438.8262 -438.8262 0.074191916 0.078978402 0.062720656 0.08087669 -438.8262 0 651100 -438.8262 -438.8262 -0.005163045 -0.011640858 -0.0056554076 0.0018071309 -438.8262 0 651200 -438.8262 -438.8262 0.0040697307 0.00098468667 0.010092596 0.0011319098 -438.8262 0 651300 -438.8262 -438.8262 -0.0003807462 -0.00050117084 -0.0006460036 4.935831e-06 -438.8262 0 651400 -438.8262 -438.8262 -3.9030683e-06 -3.8977233e-06 -7.6405309e-06 -1.7095064e-07 -438.8262 0 651500 -438.8262 -438.8262 -3.3600618e-08 -4.7778501e-08 -3.1699509e-08 -2.1323845e-08 -438.8262 0 651600 -438.8262 -438.8262 -2.2305406e-08 -4.4183167e-08 5.5006147e-09 -2.8233667e-08 -438.8262 0 651700 -438.8262 -438.8262 -6.1349865e-09 -1.0022436e-08 -1.0315708e-08 1.9331838e-09 -438.8262 0 651800 -438.8262 -438.8262 7.8837139e-10 9.3659234e-10 8.6664358e-10 5.6187824e-10 -438.8262 0 651810 -438.8262 -438.8262 2.0316972e-09 1.7733855e-09 4.0291712e-09 2.9253493e-10 -438.8262 0 Loop time of 0.586734 on 1 procs for 1186 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 = -438.824326392 -438.826195321 -438.826195321 Force two-norm initial, final = 1.0098 5.50015e-12 Force max component initial, final = 0.740569 4.96245e-12 Final line search alpha, max atom move = 1 4.96245e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4542 | 0.4542 | 0.4542 | 0.0 | 77.41 Neigh | 0.03458 | 0.03458 | 0.03458 | 0.0 | 5.89 Comm | 0.025048 | 0.025048 | 0.025048 | 0.0 | 4.27 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.19 Other | | 0.07128 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 651810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651810 -438.91866 -438.91866 4.2693907 539.58491 49.96648 -576.74322 -438.91866 0 651900 -438.92081 -438.92081 32.08197 14.061058 3.2585616 78.926292 -438.92081 0 652000 -438.92088 -438.92088 3.2228534 5.8038918 0.91463824 2.9500302 -438.92088 0 652100 -438.92088 -438.92088 0.16624197 0.47717329 0.029042842 -0.0074902329 -438.92088 0 652200 -438.92088 -438.92088 0.11800429 0.20197908 0.090520744 0.06151305 -438.92088 0 652300 -438.92088 -438.92088 0.0016623854 0.0027062822 -0.0031958003 0.0054766744 -438.92088 0 652400 -438.92088 -438.92088 0.00010380346 -1.3506603e-05 0.00014396027 0.0001809567 -438.92088 0 652500 -438.92088 -438.92088 1.383581e-06 2.4158454e-06 5.5243846e-06 -3.789487e-06 -438.92088 0 652600 -438.92088 -438.92088 4.0946069e-09 -6.7888938e-08 3.3608026e-08 4.6564733e-08 -438.92088 0 652667 -438.92088 -438.92088 2.1002054e-09 2.3948272e-09 2.2915662e-09 1.6142228e-09 -438.92088 0 Loop time of 0.418099 on 1 procs for 857 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 = -438.918660246 -438.920881743 -438.920881743 Force two-norm initial, final = 0.987228 4.76271e-12 Force max component initial, final = 0.710243 2.94726e-12 Final line search alpha, max atom move = 1 2.94726e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29233 | 0.29233 | 0.29233 | 0.0 | 69.92 Neigh | 0.059263 | 0.059263 | 0.059263 | 0.0 | 14.17 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 4.54 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.07 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.18 Other | | 0.0465 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 652667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652667 -438.99225 -438.99225 24.35024 549.45921 34.247802 -510.65629 -438.99225 0 652700 -438.99398 -438.99398 -12.64724 -9.0943847 1.387819 -30.235155 -438.99398 0 652800 -438.99413 -438.99413 3.6112618 2.5406985 1.409026 6.8840609 -438.99413 0 652900 -438.99414 -438.99414 -0.68193177 -1.1416979 -0.20664969 -0.69744769 -438.99414 0 653000 -438.99414 -438.99414 4.6914749 4.5253786 4.7765844 4.7724616 -438.99414 0 653100 -438.99415 -438.99415 -0.0065945195 -0.006898705 -0.0068828516 -0.0060020021 -438.99415 0 653200 -438.99415 -438.99415 0.00080129164 0.0010565312 0.00071832727 0.00062901647 -438.99415 0 653300 -438.99415 -438.99415 3.8659596e-05 4.491026e-05 3.8716998e-05 3.2351531e-05 -438.99415 0 653361 -438.99415 -438.99415 -4.9053138e-07 -3.8633215e-07 -5.9257853e-07 -4.9268346e-07 -438.99415 0 Loop time of 0.596617 on 1 procs for 694 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 = -438.992251707 -438.99414501 -438.99414501 Force two-norm initial, final = 0.935385 1.08711e-09 Force max component initial, final = 0.676638 7.29871e-10 Final line search alpha, max atom move = 1 7.29871e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39786 | 0.39786 | 0.39786 | 0.0 | 66.69 Neigh | 0.053952 | 0.053952 | 0.053952 | 0.0 | 9.04 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 2.83 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.056673 | 0.056673 | 0.056673 | 0.0 | 9.50 Other | | 0.07109 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 146 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 : 653361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653361 -439.03671 -439.03671 55.298386 451.17194 104.45281 -389.72959 -439.03671 0 653400 -439.03775 -439.03775 -43.493606 -66.937737 -64.647692 1.1046101 -439.03775 0 653500 -439.03788 -439.03788 -16.983465 -22.494637 -4.5300254 -23.925732 -439.03788 0 653600 -439.03788 -439.03788 0.13187759 0.11316234 -0.058968503 0.34143895 -439.03788 0 653700 -439.03788 -439.03788 -0.0033128433 -0.049492311 0.02043865 0.01911513 -439.03788 0 653800 -439.03788 -439.03788 6.4378538e-07 0.0011771811 -0.0012266849 5.1435159e-05 -439.03788 0 653900 -439.03788 -439.03788 -5.1625731e-08 -1.6522579e-06 -2.5473182e-06 4.044699e-06 -439.03788 0 654000 -439.03788 -439.03788 3.3303829e-09 -2.0180064e-08 1.2429244e-08 1.7741969e-08 -439.03788 0 654100 -439.03788 -439.03788 -2.7901102e-09 -4.9946459e-09 6.3445832e-10 -4.0101431e-09 -439.03788 0 654133 -439.03788 -439.03788 1.2866588e-08 -4.5293284e-10 1.9520825e-08 1.9531871e-08 -439.03788 0 Loop time of 0.45118 on 1 procs for 772 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 = -439.036710609 -439.037877853 -439.037877853 Force two-norm initial, final = 0.752309 3.50207e-11 Force max component initial, final = 0.555607 2.40632e-11 Final line search alpha, max atom move = 1 2.40632e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32076 | 0.32076 | 0.32076 | 0.0 | 71.09 Neigh | 0.026322 | 0.026322 | 0.026322 | 0.0 | 5.83 Comm | 0.041482 | 0.041482 | 0.041482 | 0.0 | 9.19 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.05 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.16 Other | | 0.06167 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 654133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654133 -439.06613 -439.06613 -71.044965 -30.766793 207.77062 -390.13872 -439.06613 0 654200 -439.06754 -439.06754 -7.9884995 -6.5421004 -13.697834 -3.7255646 -439.06754 0 654300 -439.06758 -439.06758 2.881245 6.5825586 -1.7635272 3.8247036 -439.06758 0 654400 -439.06759 -439.06759 1.2678335 -0.26038527 1.9786948 2.0851908 -439.06759 0 654500 -439.06759 -439.06759 0.14832297 -0.73147333 0.63615547 0.54028677 -439.06759 0 654600 -439.06759 -439.06759 0.96476733 1.2205592 1.057086 0.6166568 -439.06759 0 654700 -439.06759 -439.06759 -0.047739295 -0.0017880707 -0.1046497 -0.03678011 -439.06759 0 654800 -439.06759 -439.06759 -0.038742802 -0.074388484 -0.019715004 -0.022124917 -439.06759 0 654900 -439.06759 -439.06759 -0.0018289804 -0.014494505 -0.0024320652 0.011439629 -439.06759 0 655000 -439.06759 -439.06759 -0.0014660967 -0.0010909953 0.001003013 -0.0043103079 -439.06759 0 655100 -439.06759 -439.06759 -6.0709451e-05 0.0010134656 -0.0007853135 -0.00041028043 -439.06759 0 655200 -439.06759 -439.06759 -0.0021800724 -0.0022380543 -0.0022520474 -0.0020501157 -439.06759 0 655260 -439.06759 -439.06759 4.0415948e-06 6.5420552e-07 -2.0155086e-06 1.3486087e-05 -439.06759 0 Loop time of 0.911032 on 1 procs for 1127 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 = -439.066129837 -439.067589687 -439.067589687 Force two-norm initial, final = 0.55646 1.69156e-08 Force max component initial, final = 0.480455 1.66118e-08 Final line search alpha, max atom move = 1 1.66118e-08 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65853 | 0.65853 | 0.65853 | 0.0 | 72.28 Neigh | 0.10051 | 0.10051 | 0.10051 | 0.0 | 11.03 Comm | 0.050654 | 0.050654 | 0.050654 | 0.0 | 5.56 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.05 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.11 Other | | 0.0999 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 132 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 : 655260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655260 -439.09838 -439.09838 -276.79523 -643.84979 277.9105 -464.4464 -439.09838 0 655300 -439.10064 -439.10064 51.274711 54.47341 41.593876 57.756846 -439.10064 0 655400 -439.10086 -439.10086 -0.92287096 -4.2983068 -6.5702764 8.0999703 -439.10086 0 655500 -439.10088 -439.10088 -1.3554077 -2.3065103 -0.84249827 -0.91721471 -439.10088 0 655600 -439.10088 -439.10088 2.0098998 2.2629171 1.9902935 1.7764889 -439.10088 0 655700 -439.10088 -439.10088 0.0016559446 0.033285313 -0.019018205 -0.0092992745 -439.10088 0 655800 -439.10088 -439.10088 0.0016877857 0.0016081741 -0.0023722407 0.0058274238 -439.10088 0 655900 -439.10088 -439.10088 -0.0015419948 -0.0014128456 -0.0014742406 -0.0017388983 -439.10088 0 656000 -439.10088 -439.10088 0.00090638186 0.00091012221 0.00089980962 0.00090921375 -439.10088 0 656100 -439.10088 -439.10088 -7.2732594e-08 -2.4584165e-07 9.3859396e-08 -6.6215532e-08 -439.10088 0 656177 -439.10088 -439.10088 1.9053843e-09 1.4605869e-09 1.2124498e-09 3.0431161e-09 -439.10088 0 Loop time of 0.483997 on 1 procs for 917 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 = -439.098383451 -439.100883667 -439.100883667 Force two-norm initial, final = 1.04471 5.61467e-12 Force max component initial, final = 0.792821 3.7472e-12 Final line search alpha, max atom move = 1 3.7472e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35679 | 0.35679 | 0.35679 | 0.0 | 73.72 Neigh | 0.046067 | 0.046067 | 0.046067 | 0.0 | 9.52 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 4.48 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.06 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.18 Other | | 0.05832 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 156 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 : 656177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656177 -439.13009 -439.13009 -297.50237 -891.63889 323.97547 -324.84369 -439.13009 0 656200 -439.13179 -439.13179 15.626744 13.169218 12.438684 21.27233 -439.13179 0 656300 -439.13195 -439.13195 2.1576956 1.898477 1.807342 2.7672677 -439.13195 0 656400 -439.13195 -439.13195 1.0399327 -0.99539377 -1.0160808 5.1312727 -439.13195 0 656500 -439.13196 -439.13196 0.40037285 0.77147268 0.94739763 -0.51775175 -439.13196 0 656600 -439.13196 -439.13196 0.13437086 0.29791541 0.044480908 0.06071626 -439.13196 0 656700 -439.13196 -439.13196 0.065730265 0.077105219 0.24065041 -0.12056484 -439.13196 0 656800 -439.13196 -439.13196 0.0057841877 0.0076136726 0.011352755 -0.0016138644 -439.13196 0 656900 -439.13196 -439.13196 1.254388e-05 0.00013396375 1.1145703e-05 -0.00010747781 -439.13196 0 657000 -439.13196 -439.13196 1.5138409e-06 -3.0766918e-09 2.2601161e-07 4.3185879e-06 -439.13196 0 657006 -439.13196 -439.13196 4.7578819e-06 1.6786501e-05 -1.0347488e-05 7.8346327e-06 -439.13196 0 Loop time of 0.539585 on 1 procs for 829 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 = -439.130087971 -439.131961371 -439.131961371 Force two-norm initial, final = 1.23897 2.95845e-08 Force max component initial, final = 1.09768 2.06794e-08 Final line search alpha, max atom move = 1 2.06794e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38875 | 0.38875 | 0.38875 | 0.0 | 72.05 Neigh | 0.064951 | 0.064951 | 0.064951 | 0.0 | 12.04 Comm | 0.019593 | 0.019593 | 0.019593 | 0.0 | 3.63 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.06 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.15 Other | | 0.06515 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 148 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 : 657006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657006 -439.14388 -439.14388 -114.45978 -740.30589 384.06628 12.860257 -439.14388 0 657100 -439.14494 -439.14494 1.9472485 3.5626353 3.115331 -0.83622066 -439.14494 0 657200 -439.14495 -439.14495 -0.79904533 0.0061484296 -1.5499026 -0.85338185 -439.14495 0 657300 -439.14495 -439.14495 0.72132003 0.23380451 0.63292002 1.2972356 -439.14495 0 657400 -439.14495 -439.14495 0.0062491352 0.0084326905 -0.0015419946 0.01185671 -439.14495 0 657500 -439.14495 -439.14495 -4.667551e-06 3.7421475e-06 -4.6137934e-05 2.8393133e-05 -439.14495 0 657600 -439.14495 -439.14495 5.1896783e-08 6.8671622e-08 1.322057e-07 -4.5186975e-08 -439.14495 0 657607 -439.14495 -439.14495 -9.8644309e-08 2.2525049e-07 1.6708733e-07 -6.8827075e-07 -439.14495 0 Loop time of 0.586372 on 1 procs for 601 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 = -439.14388127 -439.144954259 -439.144954259 Force two-norm initial, final = 1.02989 9.23888e-10 Force max component initial, final = 0.91119 8.47005e-10 Final line search alpha, max atom move = 1 8.47005e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44905 | 0.44905 | 0.44905 | 0.0 | 76.58 Neigh | 0.043642 | 0.043642 | 0.043642 | 0.0 | 7.44 Comm | 0.025155 | 0.025155 | 0.025155 | 0.0 | 4.29 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.06 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.12 Other | | 0.0675 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 657607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657607 -439.13228 -439.13228 175.24948 -351.70311 482.0338 395.41776 -439.13228 0 657700 -439.13427 -439.13427 1.5149022 -4.3748973 -0.77625839 9.6958622 -439.13427 0 657800 -439.13429 -439.13429 -3.3350071 -4.2424414 -2.0113958 -3.751184 -439.13429 0 657900 -439.13429 -439.13429 -4.083014 -6.1216597 -2.921007 -3.2063752 -439.13429 0 658000 -439.13429 -439.13429 -0.050807718 -0.0010826207 -0.15330785 0.0019673123 -439.13429 0 658100 -439.13429 -439.13429 -0.036455623 -0.044078647 -0.04516489 -0.020123332 -439.13429 0 658200 -439.13429 -439.13429 -0.013769468 -0.0069607966 -0.015357561 -0.018990047 -439.13429 0 658300 -439.13429 -439.13429 -0.020053448 -0.019527913 -0.035552903 -0.0050795299 -439.13429 0 658400 -439.13429 -439.13429 -2.2422411e-05 -0.0013622373 0.0016375135 -0.00034254341 -439.13429 0 658500 -439.13429 -439.13429 -1.0204117e-07 -7.0454616e-07 2.6159879e-07 1.3682386e-07 -439.13429 0 658600 -439.13429 -439.13429 -1.3581515e-08 -7.4945149e-09 -2.5186917e-08 -8.0631144e-09 -439.13429 0 658700 -439.13429 -439.13429 2.7461664e-09 -7.6113917e-09 1.7450439e-08 -1.6005481e-09 -439.13429 0 658770 -439.13429 -439.13429 -2.6847063e-09 -1.7923565e-09 -3.2710218e-09 -2.9907405e-09 -439.13429 0 Loop time of 0.567774 on 1 procs for 1163 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 = -439.132277732 -439.134291062 -439.134291062 Force two-norm initial, final = 0.894487 5.99329e-12 Force max component initial, final = 0.593271 4.024e-12 Final line search alpha, max atom move = 1 4.024e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4416 | 0.4416 | 0.4416 | 0.0 | 77.78 Neigh | 0.031165 | 0.031165 | 0.031165 | 0.0 | 5.49 Comm | 0.023476 | 0.023476 | 0.023476 | 0.0 | 4.13 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.06 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.19 Other | | 0.07015 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 658770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658770 -439.10112 -439.10112 434.25861 29.545966 581.93195 691.29792 -439.10112 0 658800 -439.10484 -439.10484 -23.169908 -3.2745948 -5.0741791 -61.160951 -439.10484 0 658900 -439.10519 -439.10519 14.872514 15.087599 15.662535 13.86741 -439.10519 0 659000 -439.1052 -439.1052 4.7211323 5.165999 3.8958388 5.1015589 -439.1052 0 659100 -439.10521 -439.10521 0.14502677 0.061919695 0.20421613 0.16894448 -439.10521 0 659200 -439.10521 -439.10521 -0.0038999508 0.091559245 -0.016673731 -0.086585366 -439.10521 0 659300 -439.10521 -439.10521 0.073168936 0.081375014 0.094486946 0.043644849 -439.10521 0 659400 -439.10521 -439.10521 0.0030670628 -0.0044682406 -0.0097940532 0.023463482 -439.10521 0 659500 -439.10521 -439.10521 -0.077824591 -0.093239386 -0.089838994 -0.050395393 -439.10521 0 659512 -439.10521 -439.10521 -0.047690387 -0.044852299 -0.027750279 -0.070468581 -439.10521 0 Loop time of 0.436573 on 1 procs for 742 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 = -439.101121871 -439.105207184 -439.105207184 Force two-norm initial, final = 1.13798 0.000111007 Force max component initial, final = 0.850946 8.67477e-05 Final line search alpha, max atom move = 1 8.67477e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31102 | 0.31102 | 0.31102 | 0.0 | 71.24 Neigh | 0.039932 | 0.039932 | 0.039932 | 0.0 | 9.15 Comm | 0.016499 | 0.016499 | 0.016499 | 0.0 | 3.78 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.06 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.15 Other | | 0.06822 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 156 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 : 659512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659512 -439.05909 -439.05909 510.56006 195.28944 548.62837 787.76236 -439.05909 0 659600 -439.0637 -439.0637 -15.682483 -11.831184 -15.366607 -19.849658 -439.0637 0 659700 -439.06379 -439.06379 -3.3437263 -5.2989353 -1.9334658 -2.7987778 -439.06379 0 659800 -439.0638 -439.0638 -0.63263043 1.7013457 -3.1818737 -0.41736334 -439.0638 0 659900 -439.0638 -439.0638 0.15714059 0.14940329 0.12551667 0.1965018 -439.0638 0 660000 -439.0638 -439.0638 -0.042350685 -0.074584968 -0.060444648 0.0079775594 -439.0638 0 660100 -439.0638 -439.0638 -0.017782552 -0.016162973 0.012767966 -0.049952649 -439.0638 0 660200 -439.0638 -439.0638 -0.02075309 -0.011562934 -0.050976775 0.00028043774 -439.0638 0 660300 -439.0638 -439.0638 -5.5969287e-06 5.5589508e-05 -4.2995454e-05 -2.9384839e-05 -439.0638 0 660400 -439.0638 -439.0638 -7.4959753e-08 3.5961981e-07 -1.5161871e-08 -5.693372e-07 -439.0638 0 660500 -439.0638 -439.0638 -2.447059e-08 -3.3146301e-08 -1.4691651e-08 -2.5573819e-08 -439.0638 0 660568 -439.0638 -439.0638 3.4746432e-09 1.007931e-08 -1.2953365e-09 1.6399559e-09 -439.0638 0 Loop time of 1.08685 on 1 procs for 1056 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.059091477 -439.06380444 -439.06380444 Force two-norm initial, final = 1.2331 1.28819e-11 Force max component initial, final = 0.969985 1.24182e-11 Final line search alpha, max atom move = 1 1.24182e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80751 | 0.80751 | 0.80751 | 0.0 | 74.30 Neigh | 0.088893 | 0.088893 | 0.088893 | 0.0 | 8.18 Comm | 0.051009 | 0.051009 | 0.051009 | 0.0 | 4.69 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Modify | 0.036649 | 0.036649 | 0.036649 | 0.0 | 3.37 Other | | 0.1025 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 202 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 : 660568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660568 -439.01081 -439.01081 316.33311 35.767335 302.72875 610.50326 -439.01081 0 660600 -439.01339 -439.01339 50.666448 52.238958 74.16011 25.600278 -439.01339 0 660700 -439.01366 -439.01366 3.1182946 2.5157492 3.4719247 3.3672099 -439.01366 0 660800 -439.01368 -439.01368 -1.269307 -6.0105065 2.6872632 -0.48467776 -439.01368 0 660900 -439.01369 -439.01369 0.35358944 0.46297178 -0.3408428 0.93863935 -439.01369 0 661000 -439.01369 -439.01369 -0.26764386 0.1129673 -0.39021222 -0.52568667 -439.01369 0 661100 -439.01369 -439.01369 -0.083098253 -0.018842611 -0.17294123 -0.057510918 -439.01369 0 661200 -439.01369 -439.01369 -0.091065986 -0.09908399 0.042216115 -0.21633008 -439.01369 0 661300 -439.01369 -439.01369 -0.016777888 -0.021316505 -0.023014599 -0.0060025607 -439.01369 0 661330 -439.01369 -439.01369 -0.00082368898 -0.0015955057 -0.0010383683 0.00016280698 -439.01369 0 Loop time of 0.880655 on 1 procs for 762 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 = -439.010814698 -439.013686666 -439.013686666 Force two-norm initial, final = 0.863455 4.60585e-06 Force max component initial, final = 0.751988 1.96607e-06 Final line search alpha, max atom move = 1 1.96607e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61747 | 0.61747 | 0.61747 | 0.0 | 70.12 Neigh | 0.063206 | 0.063206 | 0.063206 | 0.0 | 7.18 Comm | 0.052918 | 0.052918 | 0.052918 | 0.0 | 6.01 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.03 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.1459 | | | 16.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 661330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661330 -438.95848 -438.95848 -13.561843 -277.05011 -55.539613 291.9042 -438.95848 0 661400 -438.95925 -438.95925 -4.8082207 -5.7462005 -5.0951597 -3.583302 -438.95925 0 661500 -438.95928 -438.95928 -0.76314959 0.44474939 -0.96129476 -1.7729034 -438.95928 0 661600 -438.95929 -438.95929 2.9122889 4.3001217 3.5788578 0.85788711 -438.95929 0 661700 -438.95929 -438.95929 -0.19035641 -0.029500329 -0.36460798 -0.17696091 -438.95929 0 661800 -438.95929 -438.95929 -0.0014542375 0.0006916154 -0.013038896 0.0079845682 -438.95929 0 661900 -438.95929 -438.95929 -0.00059042608 0.0036294411 -0.0026708069 -0.0027299124 -438.95929 0 662000 -438.95929 -438.95929 -0.00029749068 0.00041736881 -0.0013662321 5.6391236e-05 -438.95929 0 662100 -438.95929 -438.95929 1.7341167e-05 1.7442791e-05 1.5872716e-05 1.8707995e-05 -438.95929 0 662200 -438.95929 -438.95929 -1.0287628e-07 -1.0082077e-07 -1.5426432e-07 -5.3543742e-08 -438.95929 0 662286 -438.95929 -438.95929 -7.2165912e-10 -7.4654793e-10 -2.6808319e-10 -1.1503462e-09 -438.95929 0 Loop time of 0.562642 on 1 procs for 956 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 = -438.958480007 -438.959287733 -438.959287733 Force two-norm initial, final = 0.510103 2.51312e-12 Force max component initial, final = 0.359634 1.4169e-12 Final line search alpha, max atom move = 1 1.4169e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40199 | 0.40199 | 0.40199 | 0.0 | 71.45 Neigh | 0.056205 | 0.056205 | 0.056205 | 0.0 | 9.99 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 3.87 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.05 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.19 Other | | 0.0813 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 662286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662286 -438.90775 -438.90775 -202.4561 -437.54834 -260.66179 90.841843 -438.90775 0 662300 -438.90787 -438.90787 -3.6623333 -5.0665296 -3.2989448 -2.6215254 -438.90787 0 662400 -438.90788 -438.90788 -1.3679301 -4.4516353 0.98640441 -0.63855951 -438.90788 0 662500 -438.90789 -438.90789 2.1583429 1.4076409 2.8032897 2.2640979 -438.90789 0 662600 -438.90789 -438.90789 0.10440969 0.13412556 0.11329939 0.06580411 -438.90789 0 662700 -438.90789 -438.90789 0.021192138 0.021351045 0.040964795 0.0012605725 -438.90789 0 Loop time of 0.20928 on 1 procs for 414 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 = -438.907751675 -438.907885789 -438.907885789 Force two-norm initial, final = 0.637656 6.4384e-05 Force max component initial, final = 0.539075 5.04682e-05 Final line search alpha, max atom move = 1 5.04682e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15648 | 0.15648 | 0.15648 | 0.0 | 74.77 Neigh | 0.014963 | 0.014963 | 0.014963 | 0.0 | 7.15 Comm | 0.0096312 | 0.0096312 | 0.0096312 | 0.0 | 4.60 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.07 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.19 Other | | 0.02765 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 662700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662700 -438.8649 -438.8649 -204.49313 -396.56764 -265.90835 48.996601 -438.8649 0 662800 -438.86499 -438.86499 0.26872077 -0.1465392 0.75491484 0.19778668 -438.86499 0 662900 -438.86499 -438.86499 -0.029543029 -0.026240451 0.067894478 -0.13028312 -438.86499 0 663000 -438.86499 -438.86499 0.0002315741 0.00022577847 -0.00031089556 0.00077983938 -438.86499 0 663100 -438.86499 -438.86499 -5.9859663e-05 -6.2491856e-05 -5.3925208e-05 -6.3161926e-05 -438.86499 0 663129 -438.86499 -438.86499 -8.2480699e-08 9.0471698e-08 -1.4980443e-07 -1.8810937e-07 -438.86499 0 Loop time of 0.193554 on 1 procs for 429 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 = -438.864902452 -438.864988595 -438.864988595 Force two-norm initial, final = 0.591354 4.55031e-10 Force max component initial, final = 0.488527 2.31654e-10 Final line search alpha, max atom move = 1 2.31654e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15299 | 0.15299 | 0.15299 | 0.0 | 79.04 Neigh | 0.0048056 | 0.0048056 | 0.0048056 | 0.0 | 2.48 Comm | 0.0084107 | 0.0084107 | 0.0084107 | 0.0 | 4.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.22 Other | | 0.02684 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 663129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663129 -438.83382 -438.83382 -139.46674 -272.35946 -198.96357 52.922811 -438.83382 0 663200 -438.83387 -438.83387 2.5027304 3.7241633 4.5609472 -0.77691914 -438.83387 0 663300 -438.83387 -438.83387 -0.20375091 -0.75700385 -0.019738358 0.16548948 -438.83387 0 663400 -438.83387 -438.83387 -0.015271561 -0.064930768 0.025636825 -0.0065207402 -438.83387 0 663500 -438.83387 -438.83387 0.0050677105 0.0092869624 0.00036399329 0.005552176 -438.83387 0 663523 -438.83387 -438.83387 6.9575079e-06 -7.6594831e-05 5.0532853e-05 4.6934502e-05 -438.83387 0 Loop time of 0.194571 on 1 procs for 394 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 = -438.833819217 -438.83386575 -438.83386575 Force two-norm initial, final = 0.420591 1.4134e-07 Force max component initial, final = 0.335475 9.43511e-08 Final line search alpha, max atom move = 1 9.43511e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15343 | 0.15343 | 0.15343 | 0.0 | 78.85 Neigh | 0.0045192 | 0.0045192 | 0.0045192 | 0.0 | 2.32 Comm | 0.0083361 | 0.0083361 | 0.0083361 | 0.0 | 4.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.07 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.22 Other | | 0.02773 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 663523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663523 -438.81729 -438.81729 -69.347677 -137.2904 -112.0313 41.278664 -438.81729 0 663600 -438.81731 -438.81731 0.15491783 0.043475065 0.23577258 0.18550586 -438.81731 0 663700 -438.81731 -438.81731 -0.2025414 -0.21488472 0.0079615923 -0.40070108 -438.81731 0 663800 -438.81731 -438.81731 -0.0029648369 0.021641452 -0.011845035 -0.018690928 -438.81731 0 663832 -438.81731 -438.81731 -0.0013117394 -0.022324048 0.0020258363 0.016362994 -438.81731 0 Loop time of 0.157435 on 1 procs for 309 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.817292892 -438.817309167 -438.817309167 Force two-norm initial, final = 0.224161 3.49158e-05 Force max component initial, final = 0.169092 2.74959e-05 Final line search alpha, max atom move = 1 2.74959e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12436 | 0.12436 | 0.12436 | 0.0 | 78.99 Neigh | 0.0045857 | 0.0045857 | 0.0045857 | 0.0 | 2.91 Comm | 0.0066438 | 0.0066438 | 0.0066438 | 0.0 | 4.22 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.05 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.19 Other | | 0.02147 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 663832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663832 -438.81675 -438.81675 2.3177597 -3.7134352 -3.5565802 14.223295 -438.81675 0 663900 -438.81675 -438.81675 -0.061626397 -0.16141796 -0.059475027 0.036013794 -438.81675 0 664000 -438.81675 -438.81675 -0.20907173 -0.17804416 -0.25255161 -0.19661942 -438.81675 0 664100 -438.81675 -438.81675 -0.084590936 0.003751472 -0.19773882 -0.059785466 -438.81675 0 664200 -438.81675 -438.81675 0.025898684 0.057002797 -0.022000726 0.042693981 -438.81675 0 664300 -438.81675 -438.81675 0.00043790377 0.0018794991 -0.0054578997 0.0048921119 -438.81675 0 664323 -438.81675 -438.81675 -0.0010809998 -0.0014929706 -0.00081538033 -0.00093464855 -438.81675 0 Loop time of 0.451151 on 1 procs for 491 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.816753192 -438.816754772 -438.816754772 Force two-norm initial, final = 0.0190334 3.17408e-06 Force max component initial, final = 0.0175172 1.83873e-06 Final line search alpha, max atom move = 1 1.83873e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40335 | 0.40335 | 0.40335 | 0.0 | 89.41 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.15 Comm | 0.010424 | 0.010424 | 0.010424 | 0.0 | 2.31 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.11 Other | | 0.03605 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 664323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664323 -438.83222 -438.83222 73.119465 128.72192 105.68976 -15.053284 -438.83222 0 664400 -438.83223 -438.83223 -0.023967699 -0.088738403 -0.046282115 0.063117421 -438.83223 0 664500 -438.83223 -438.83223 -0.01225775 0.055020678 -0.046965936 -0.044827993 -438.83223 0 664600 -438.83223 -438.83223 0.00068067456 0.011252012 -0.0013402657 -0.0078697227 -438.83223 0 664700 -438.83223 -438.83223 2.7079575e-05 0.001470152 -0.0010450558 -0.00034385751 -438.83223 0 664714 -438.83223 -438.83223 1.4395039e-05 1.2609822e-05 1.8072547e-05 1.2502747e-05 -438.83223 0 Loop time of 0.384923 on 1 procs for 391 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 = -438.832216406 -438.832225602 -438.832225602 Force two-norm initial, final = 0.205975 4.4507e-08 Force max component initial, final = 0.158532 2.22578e-08 Final line search alpha, max atom move = 1 2.22578e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2872 | 0.2872 | 0.2872 | 0.0 | 74.61 Neigh | 0.0019808 | 0.0019808 | 0.0019808 | 0.0 | 0.51 Comm | 0.0084217 | 0.0084217 | 0.0084217 | 0.0 | 2.19 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.10 Other | | 0.08675 | | | 22.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 664714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664714 -438.8623 -438.8623 145.68259 263.37341 193.98624 -20.311876 -438.8623 0 664800 -438.86233 -438.86233 -0.013206642 0.038738793 0.0071731412 -0.085531861 -438.86233 0 664900 -438.86233 -438.86233 -0.01162029 -0.045139821 -0.0029158419 0.013194793 -438.86233 0 665000 -438.86233 -438.86233 0.0098777404 0.011514635 0.0014187138 0.016699873 -438.86233 0 665100 -438.86233 -438.86233 -6.6128011e-06 -0.00072756001 -0.00046620975 0.0011739314 -438.86233 0 665200 -438.86233 -438.86233 6.1507747e-07 6.0005306e-07 7.4100463e-07 5.0417471e-07 -438.86233 0 665300 -438.86233 -438.86233 -9.9827171e-09 -7.6398895e-09 -4.5222289e-09 -1.7786033e-08 -438.86233 0 665323 -438.86233 -438.86233 -8.6295926e-09 -5.6814479e-09 -3.7446188e-09 -1.6462711e-08 -438.86233 0 Loop time of 0.614244 on 1 procs for 609 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 = -438.862296029 -438.862330839 -438.862330839 Force two-norm initial, final = 0.403673 2.23656e-11 Force max component initial, final = 0.324381 2.02805e-11 Final line search alpha, max atom move = 1 2.02805e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48345 | 0.48345 | 0.48345 | 0.0 | 78.71 Neigh | 0.0038292 | 0.0038292 | 0.0038292 | 0.0 | 0.62 Comm | 0.044342 | 0.044342 | 0.044342 | 0.0 | 7.22 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.04 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.08167 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 665323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665323 -438.90426 -438.90426 213.50353 388.45625 262.08305 -10.028717 -438.90426 0 665400 -438.90433 -438.90433 0.3079671 0.663801 -0.32057023 0.58067053 -438.90433 0 665500 -438.90433 -438.90433 0.71290972 0.29094498 0.75397542 1.0938088 -438.90433 0 665600 -438.90433 -438.90433 0.11489368 0.18340292 0.020712895 0.14056522 -438.90433 0 665700 -438.90433 -438.90433 -0.076679056 -0.098074261 -0.064683841 -0.067279067 -438.90433 0 665800 -438.90433 -438.90433 -0.028107158 -0.0412641 -0.027032315 -0.016025057 -438.90433 0 665900 -438.90433 -438.90433 -0.019291308 -0.024002387 -0.021682975 -0.012188564 -438.90433 0 666000 -438.90433 -438.90433 -0.0023421724 -0.0024612235 -0.0034391714 -0.0011261223 -438.90433 0 666100 -438.90433 -438.90433 5.2298532e-06 6.1976362e-06 3.9675873e-06 5.5243362e-06 -438.90433 0 666153 -438.90433 -438.90433 1.6098798e-09 -3.264246e-08 4.0316776e-08 -2.8446764e-09 -438.90433 0 Loop time of 0.395692 on 1 procs for 830 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 = -438.904261517 -438.904334647 -438.904334647 Force two-norm initial, final = 0.577416 1.18809e-10 Force max component initial, final = 0.47848 4.96624e-11 Final line search alpha, max atom move = 1 4.96624e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31072 | 0.31072 | 0.31072 | 0.0 | 78.53 Neigh | 0.020728 | 0.020728 | 0.020728 | 0.0 | 5.24 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 3.84 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.08 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.19 Other | | 0.048 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 666153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666153 -438.95489 -438.95489 221.23874 436.54197 267.47458 -40.300342 -438.95489 0 666200 -438.95499 -438.95499 -2.7926502 2.0807682 -4.1357765 -6.3229423 -438.95499 0 666300 -438.95499 -438.95499 -0.27729406 -0.078098576 -0.46973012 -0.2840535 -438.95499 0 666400 -438.95499 -438.95499 -0.46996012 -0.9683278 -0.17088761 -0.27066496 -438.95499 0 666500 -438.95499 -438.95499 -0.162446 -0.22172684 -0.0095860537 -0.2560251 -438.95499 0 666600 -438.95499 -438.95499 -0.059899082 -0.049521786 -0.011798724 -0.11837673 -438.95499 0 666700 -438.95499 -438.95499 -0.13606905 -0.13647755 -0.12651661 -0.14521298 -438.95499 0 666800 -438.95499 -438.95499 -0.01331604 0.03092446 -0.0016246974 -0.069247882 -438.95499 0 666900 -438.95499 -438.95499 0.00037028722 0.014727991 -0.015840076 0.0022229472 -438.95499 0 667000 -438.95499 -438.95499 9.3166331e-05 0.0001549609 1.948308e-05 0.00010505501 -438.95499 0 667100 -438.95499 -438.95499 5.3986436e-07 -5.148237e-06 6.0478594e-06 7.1997066e-07 -438.95499 0 667200 -438.95499 -438.95499 3.8272963e-08 5.5162779e-08 3.5897024e-08 2.3759086e-08 -438.95499 0 667294 -438.95499 -438.95499 -2.7523076e-10 -1.9914164e-10 -6.4333962e-11 -5.6221666e-10 -438.95499 0 Loop time of 0.530663 on 1 procs for 1141 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 = -438.954889227 -438.954989231 -438.954989231 Force two-norm initial, final = 0.632761 1.41822e-12 Force max component initial, final = 0.537778 6.92831e-13 Final line search alpha, max atom move = 1 6.92831e-13 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42035 | 0.42035 | 0.42035 | 0.0 | 79.21 Neigh | 0.0078311 | 0.0078311 | 0.0078311 | 0.0 | 1.48 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 4.42 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.21 Other | | 0.07738 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 667294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667294 -439.00808 -439.00808 41.685474 270.09612 77.578328 -222.61803 -439.00808 0 667300 -439.00824 -439.00824 209.77648 198.10758 298.10852 133.11333 -439.00824 0 667400 -439.00865 -439.00865 2.9358248 5.9407206 -1.6114497 4.4782036 -439.00865 0 667500 -439.00865 -439.00865 -2.4286618 0.37798054 0.73900117 -8.402967 -439.00865 0 667600 -439.00866 -439.00866 -0.065734021 0.11392972 -0.17314248 -0.1379893 -439.00866 0 667700 -439.00866 -439.00866 -0.036450349 -0.12497303 -0.076723039 0.092345028 -439.00866 0 667800 -439.00866 -439.00866 -0.009761018 -0.0032718148 -0.022451835 -0.0035594039 -439.00866 0 667900 -439.00866 -439.00866 -0.00057867801 -0.012136271 0.0069869757 0.0034132609 -439.00866 0 668000 -439.00866 -439.00866 -0.004786787 -0.0048303167 -0.0045690241 -0.0049610201 -439.00866 0 668100 -439.00866 -439.00866 -2.0077377e-07 -7.6318502e-07 -1.7402194e-06 1.9010831e-06 -439.00866 0 668200 -439.00866 -439.00866 2.3767194e-09 4.7973249e-09 3.7660949e-10 1.9562239e-09 -439.00866 0 668273 -439.00866 -439.00866 2.6226883e-09 7.3267813e-09 7.1777022e-10 -1.7648664e-10 -439.00866 0 Loop time of 0.458454 on 1 procs for 979 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 = -439.008084094 -439.008658215 -439.008658215 Force two-norm initial, final = 0.449462 9.28865e-12 Force max component initial, final = 0.332776 9.02515e-12 Final line search alpha, max atom move = 1 9.02515e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34853 | 0.34853 | 0.34853 | 0.0 | 76.02 Neigh | 0.024294 | 0.024294 | 0.024294 | 0.0 | 5.30 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 4.74 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.08 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.22 Other | | 0.06254 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 97 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 : 668273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668273 -439.05545 -439.05545 -275.79084 -54.686485 -263.04195 -509.64408 -439.05545 0 668300 -439.05735 -439.05735 -123.13101 11.824304 -182.91956 -198.29779 -439.05735 0 668400 -439.05756 -439.05756 2.53287 1.4704008 1.667474 4.4607351 -439.05756 0 668500 -439.05757 -439.05757 10.950043 8.2276388 7.3429043 17.279586 -439.05757 0 668600 -439.05758 -439.05758 -0.70930391 -0.45860114 -0.76653862 -0.90277197 -439.05758 0 668700 -439.05758 -439.05758 -0.089505527 -0.026262708 -0.10467653 -0.13757734 -439.05758 0 668800 -439.05758 -439.05758 -0.010165206 -0.01487649 -0.0069782882 -0.0086408383 -439.05758 0 668900 -439.05758 -439.05758 -0.0087723716 -0.01503997 0.0042950522 -0.015572197 -439.05758 0 669000 -439.05758 -439.05758 -0.00012368801 -0.0036743689 0.0028593741 0.00044393082 -439.05758 0 669100 -439.05758 -439.05758 -1.0666878e-05 -8.1657746e-05 9.6274392e-06 4.0029673e-05 -439.05758 0 669200 -439.05758 -439.05758 -9.2661369e-08 -4.3413668e-07 7.6535307e-08 7.9617265e-08 -439.05758 0 669300 -439.05758 -439.05758 -8.2757942e-09 -3.3789015e-09 -8.2043995e-09 -1.3244082e-08 -439.05758 0 669400 -439.05758 -439.05758 -4.7936531e-09 -1.9490874e-09 -1.1191885e-08 -1.2399873e-09 -439.05758 0 669497 -439.05758 -439.05758 -5.2078419e-10 -5.6414868e-10 -1.0292019e-09 3.0998047e-11 -439.05758 0 Loop time of 1.15793 on 1 procs for 1224 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.055447647 -439.057577306 -439.057577306 Force two-norm initial, final = 0.729125 1.92985e-12 Force max component initial, final = 0.627927 1.26802e-12 Final line search alpha, max atom move = 1 1.26802e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85406 | 0.85406 | 0.85406 | 0.0 | 73.76 Neigh | 0.11555 | 0.11555 | 0.11555 | 0.0 | 9.98 Comm | 0.053198 | 0.053198 | 0.053198 | 0.0 | 4.59 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.04 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.11 Other | | 0.1334 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 191 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 : 669497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669497 -439.0932 -439.0932 -466.24156 -210.71266 -517.95161 -670.0604 -439.0932 0 669500 -439.09344 -439.09344 162.98832 45.348497 163.64862 279.96784 -439.09344 0 669600 -439.09682 -439.09682 2.4174366 -23.198396 24.373063 6.0776425 -439.09682 0 669700 -439.09683 -439.09683 0.45635555 0.62752429 0.12161258 0.61992977 -439.09683 0 669800 -439.09683 -439.09683 0.52217894 0.71825248 0.67262423 0.1756601 -439.09683 0 669900 -439.09683 -439.09683 0.037326945 -0.016127036 -0.014491036 0.14259891 -439.09683 0 670000 -439.09683 -439.09683 0.0047705949 0.0088404179 -0.010113086 0.015584453 -439.09683 0 670100 -439.09683 -439.09683 0.0041837122 0.0011954688 -0.0075351027 0.01889077 -439.09683 0 670200 -439.09683 -439.09683 5.3614641e-05 -0.00010327579 -2.5543036e-05 0.00028966275 -439.09683 0 670251 -439.09683 -439.09683 -4.2400784e-05 1.7620699e-05 1.8905372e-06 -0.00014671359 -439.09683 0 Loop time of 0.763427 on 1 procs for 754 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 = -439.093203352 -439.096830466 -439.096830466 Force two-norm initial, final = 1.09641 1.82234e-07 Force max component initial, final = 0.825419 1.80701e-07 Final line search alpha, max atom move = 1 1.80701e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5067 | 0.5067 | 0.5067 | 0.0 | 66.37 Neigh | 0.059915 | 0.059915 | 0.059915 | 0.0 | 7.85 Comm | 0.069269 | 0.069269 | 0.069269 | 0.0 | 9.07 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.05 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.1264 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 670251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670251 -439.12057 -439.12057 -406.56279 -39.931665 -574.5122 -605.24451 -439.12057 0 670300 -439.12359 -439.12359 -49.621406 -94.538052 -71.940562 17.614397 -439.12359 0 670400 -439.12377 -439.12377 -10.841149 -7.4152735 -13.983036 -11.125137 -439.12377 0 670500 -439.12379 -439.12379 0.38751218 4.0548499 -0.86834705 -2.0239663 -439.12379 0 670600 -439.12379 -439.12379 -6.8058333 -8.5516762 -7.6251432 -4.2406805 -439.12379 0 670693 -439.12379 -439.12379 -0.065137761 -0.1275816 -0.054085144 -0.013746536 -439.12379 0 Loop time of 0.530072 on 1 procs for 442 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 = -439.120565347 -439.123791737 -439.123791737 Force two-norm initial, final = 1.0477 0.000172118 Force max component initial, final = 0.745339 0.000157012 Final line search alpha, max atom move = 1 0.000157012 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35773 | 0.35773 | 0.35773 | 0.0 | 67.49 Neigh | 0.057065 | 0.057065 | 0.057065 | 0.0 | 10.77 Comm | 0.043459 | 0.043459 | 0.043459 | 0.0 | 8.20 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.016193 | 0.016193 | 0.016193 | 0.0 | 3.05 Other | | 0.05543 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 160 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 : 670693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670693 -439.13229 -439.13229 -183.70344 327.96926 -496.56465 -382.51491 -439.13229 0 670700 -439.13304 -439.13304 -500.9004 -520.48091 -682.09292 -300.12735 -439.13304 0 670800 -439.13394 -439.13394 6.1706209 -1.0270482 15.118403 4.4205075 -439.13394 0 670900 -439.13395 -439.13395 -4.3705932 -10.806233 3.3958908 -5.7014374 -439.13395 0 671000 -439.13395 -439.13395 -0.71628133 -2.718018 0.98609902 -0.416925 -439.13395 0 671100 -439.13395 -439.13395 5.159245 7.1843957 3.3389528 4.9543867 -439.13395 0 671200 -439.13395 -439.13395 -0.0040558367 -0.016923713 8.3026783e-05 0.0046731756 -439.13395 0 671300 -439.13395 -439.13395 -3.0953023e-05 -0.00032356871 1.6118769e-05 0.00021459088 -439.13395 0 671361 -439.13395 -439.13395 5.6834288e-07 3.4628919e-07 7.5093284e-07 6.0780662e-07 -439.13395 0 Loop time of 0.540174 on 1 procs for 668 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 = -439.132286193 -439.133952721 -439.133952721 Force two-norm initial, final = 0.880568 3.82858e-09 Force max component initial, final = 0.611328 9.24907e-10 Final line search alpha, max atom move = 1 9.24907e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40417 | 0.40417 | 0.40417 | 0.0 | 74.82 Neigh | 0.060401 | 0.060401 | 0.060401 | 0.0 | 11.18 Comm | 0.029644 | 0.029644 | 0.029644 | 0.0 | 5.49 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.04 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.12 Other | | 0.04514 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 671361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671361 -439.12197 -439.12197 80.050556 723.60172 -400.03181 -83.418242 -439.12197 0 671400 -439.12284 -439.12284 -7.4113993 -3.8365607 -10.108136 -8.2895011 -439.12284 0 671500 -439.12287 -439.12287 -0.66234479 3.8447586 0.62653991 -6.4583328 -439.12287 0 671600 -439.12288 -439.12288 -0.99025504 4.1744768 -3.7280591 -3.4171828 -439.12288 0 671700 -439.12288 -439.12288 1.5491057 1.058365 2.1208872 1.4680649 -439.12288 0 671800 -439.12288 -439.12288 -0.0065597829 -0.0041120813 -0.0030386715 -0.012528596 -439.12288 0 671900 -439.12288 -439.12288 -4.417601e-06 7.0145385e-07 -1.1786014e-05 -2.1682428e-06 -439.12288 0 672000 -439.12288 -439.12288 -5.4869106e-08 1.9066812e-07 3.6187694e-07 -7.1715237e-07 -439.12288 0 672024 -439.12288 -439.12288 5.505652e-07 4.7967385e-07 4.7934163e-07 6.9268011e-07 -439.12288 0 Loop time of 0.32439 on 1 procs for 663 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 = -439.121970105 -439.122884565 -439.122884565 Force two-norm initial, final = 1.02497 1.19515e-09 Force max component initial, final = 0.890712 8.52806e-10 Final line search alpha, max atom move = 1 8.52806e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24444 | 0.24444 | 0.24444 | 0.0 | 75.35 Neigh | 0.025243 | 0.025243 | 0.025243 | 0.0 | 7.78 Comm | 0.014146 | 0.014146 | 0.014146 | 0.0 | 4.36 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.09 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.18 Other | | 0.03967 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 672024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672024 -439.09375 -439.09375 250.74877 864.41209 -331.06375 218.89798 -439.09375 0 672100 -439.09519 -439.09519 -9.929145 -5.6283749 -29.711944 5.5528833 -439.09519 0 672200 -439.09522 -439.09522 0.50859297 1.0399518 -0.3251476 0.81097468 -439.09522 0 672300 -439.09523 -439.09523 -1.4630043 -5.5010796 0.69338081 0.41868579 -439.09523 0 672400 -439.09523 -439.09523 -0.13960534 -0.14477406 -0.06559288 -0.20844908 -439.09523 0 672500 -439.09523 -439.09523 -0.043507895 -0.10158715 -0.028961926 2.5387897e-05 -439.09523 0 672600 -439.09523 -439.09523 -0.12285309 -0.10527224 -0.23879438 -0.024492657 -439.09523 0 672700 -439.09523 -439.09523 -0.028909084 -0.040722878 -0.053064219 0.0070598452 -439.09523 0 672800 -439.09523 -439.09523 -0.056003403 -0.087171755 -0.018752358 -0.062086096 -439.09523 0 672900 -439.09523 -439.09523 -0.028300945 -0.080009521 0.080962539 -0.085855853 -439.09523 0 672933 -439.09523 -439.09523 0.0073202636 -0.0072483075 0.013206676 0.016002422 -439.09523 0 Loop time of 0.485192 on 1 procs for 909 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 = -439.093746427 -439.095229519 -439.095229519 Force two-norm initial, final = 1.17515 3.54068e-05 Force max component initial, final = 1.06408 1.97031e-05 Final line search alpha, max atom move = 1 1.97031e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38212 | 0.38212 | 0.38212 | 0.0 | 78.76 Neigh | 0.023737 | 0.023737 | 0.023737 | 0.0 | 4.89 Comm | 0.019427 | 0.019427 | 0.019427 | 0.0 | 4.00 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.06 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.18 Other | | 0.05878 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 672933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672933 -439.06294 -439.06294 255.21273 658.36387 -280.39243 387.66676 -439.06294 0 673000 -439.06489 -439.06489 -9.5629644 -4.3454518 -13.116069 -11.227372 -439.06489 0 673100 -439.06494 -439.06494 1.2504143 1.494852 2.9198608 -0.66346982 -439.06494 0 673200 -439.06494 -439.06494 -1.1171226 0.17996851 -2.9886144 -0.54272197 -439.06494 0 673293 -439.06494 -439.06494 -0.014920707 -0.034516952 -0.065864184 0.055619015 -439.06494 0 Loop time of 0.406066 on 1 procs for 360 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.062940445 -439.064941578 -439.064941578 Force two-norm initial, final = 1.01163 0.000154148 Force max component initial, final = 0.810587 8.11581e-05 Final line search alpha, max atom move = 1 8.11581e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26846 | 0.26846 | 0.26846 | 0.0 | 66.11 Neigh | 0.079844 | 0.079844 | 0.079844 | 0.0 | 19.66 Comm | 0.010067 | 0.010067 | 0.010067 | 0.0 | 2.48 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.012382 | 0.012382 | 0.012382 | 0.0 | 3.05 Other | | 0.03518 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 673293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673293 -439.03644 -439.03644 75.092297 97.012452 -214.7092 342.97363 -439.03644 0 673300 -439.03714 -439.03714 -379.39476 -656.52406 8.9196209 -490.57983 -439.03714 0 673400 -439.03758 -439.03758 -0.96001449 -1.2969499 -0.29873364 -1.2843599 -439.03758 0 673500 -439.03759 -439.03759 -0.3300692 -0.12309503 -0.48435021 -0.38276237 -439.03759 0 673600 -439.0376 -439.0376 -0.18257968 -0.075039188 -0.23808804 -0.23461182 -439.0376 0 673690 -439.0376 -439.0376 0.00020077028 0.0015192449 -0.0011389251 0.00022199102 -439.0376 0 Loop time of 0.526026 on 1 procs for 397 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.036438873 -439.037595494 -439.037595494 Force two-norm initial, final = 0.525856 2.84765e-06 Force max component initial, final = 0.422362 1.87081e-06 Final line search alpha, max atom move = 1 1.87081e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35751 | 0.35751 | 0.35751 | 0.0 | 67.96 Neigh | 0.075511 | 0.075511 | 0.075511 | 0.0 | 14.35 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 4.55 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.07 Other | | 0.06863 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 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 : 673690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673690 -438.9956 -438.9956 -66.113728 -427.04997 -111.98269 340.69147 -438.9956 0 673700 -438.99635 -438.99635 -91.308747 -114.08949 -46.770424 -113.06632 -438.99635 0 673800 -438.9965 -438.9965 1.8148088 1.811863 0.80278242 2.8297811 -438.9965 0 673900 -438.99651 -438.99651 0.43582026 0.42361674 0.3093542 0.57448985 -438.99651 0 674000 -438.99651 -438.99651 -0.070852463 -0.082782024 -0.089728922 -0.040046444 -438.99651 0 674100 -438.99651 -438.99651 3.543748e-05 0.00023109721 -1.7589343e-07 -0.00012460888 -438.99651 0 674200 -438.99651 -438.99651 1.6560629e-06 2.7983049e-06 1.2272575e-06 9.4262632e-07 -438.99651 0 674269 -438.99651 -438.99651 -1.3387743e-08 -6.0474897e-08 3.5416368e-08 -1.5104699e-08 -438.99651 0 Loop time of 0.572346 on 1 procs for 579 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.995597209 -438.996513337 -438.996513337 Force two-norm initial, final = 0.695101 1.08473e-10 Force max component initial, final = 0.525937 7.45084e-11 Final line search alpha, max atom move = 1 7.45084e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45896 | 0.45896 | 0.45896 | 0.0 | 80.19 Neigh | 0.049732 | 0.049732 | 0.049732 | 0.0 | 8.69 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 2.12 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.04 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.10 Other | | 0.05078 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 674269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674269 -438.92388 -438.92388 -43.34924 -574.38631 -44.498579 488.83717 -438.92388 0 674300 -438.92551 -438.92551 32.477477 94.272073 67.812886 -64.652529 -438.92551 0 674400 -438.92563 -438.92563 -7.8424613 -8.0182202 -12.419817 -3.0893469 -438.92563 0 674500 -438.92564 -438.92564 -3.7978447 -4.997305 -6.3922078 -0.0040212623 -438.92564 0 674600 -438.92565 -438.92565 -0.18512932 -0.051541067 0.89875957 -1.4026065 -438.92565 0 674700 -438.92565 -438.92565 0.0036228296 -0.0023824777 -0.017254294 0.030505261 -438.92565 0 674800 -438.92565 -438.92565 0.0011637773 -0.0073499118 9.0071481e-05 0.010751172 -438.92565 0 674900 -438.92565 -438.92565 0.0011324806 -0.00013957941 -0.0020548532 0.0055918745 -438.92565 0 675000 -438.92565 -438.92565 -0.00030012314 -0.00034348093 -0.00033845004 -0.00021843846 -438.92565 0 675100 -438.92565 -438.92565 -1.1603261e-07 -6.6139188e-07 -5.045589e-07 8.1785297e-07 -438.92565 0 675144 -438.92565 -438.92565 6.8381546e-09 7.6939892e-09 -1.6510542e-08 2.9331016e-08 -438.92565 0 Loop time of 0.872337 on 1 procs for 875 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 = -438.923878838 -438.925647044 -438.925647044 Force two-norm initial, final = 0.942658 7.99967e-11 Force max component initial, final = 0.707359 3.6105e-11 Final line search alpha, max atom move = 1 3.6105e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64258 | 0.64258 | 0.64258 | 0.0 | 73.66 Neigh | 0.11236 | 0.11236 | 0.11236 | 0.0 | 12.88 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 4.12 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.10 Other | | 0.08033 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 166 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 : 675144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675144 -438.82977 -438.82977 -18.047092 -586.73822 -61.060264 593.65721 -438.82977 0 675200 -438.83195 -438.83195 -11.482316 -12.253457 -7.7521384 -14.441354 -438.83195 0 675300 -438.83201 -438.83201 7.4016879 7.0216216 9.0816304 6.1018117 -438.83201 0 675400 -438.83202 -438.83202 -0.37767285 -0.32130934 -0.27536428 -0.53634495 -438.83202 0 675500 -438.83202 -438.83202 -0.20863904 -0.72432351 0.20305506 -0.10464868 -438.83202 0 675600 -438.83202 -438.83202 0.0091427464 0.031590816 -0.023244224 0.019081647 -438.83202 0 675700 -438.83202 -438.83202 -0.00030544288 0.0044826301 -0.003433016 -0.0019659428 -438.83202 0 675800 -438.83202 -438.83202 -6.6220486e-05 -0.00042787476 0.0010797249 -0.00085051156 -438.83202 0 675900 -438.83202 -438.83202 0.00018295931 0.00031927242 4.7553347e-06 0.00022485018 -438.83202 0 675919 -438.83202 -438.83202 2.2340386e-05 5.9054782e-05 5.0942513e-05 -4.2976138e-05 -438.83202 0 Loop time of 0.808384 on 1 procs for 775 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 = -438.829769221 -438.832019288 -438.832019288 Force two-norm initial, final = 1.04487 1.27181e-07 Force max component initial, final = 0.731071 7.27698e-08 Final line search alpha, max atom move = 1 7.27698e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6593 | 0.6593 | 0.6593 | 0.0 | 81.56 Neigh | 0.045688 | 0.045688 | 0.045688 | 0.0 | 5.65 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 4.25 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.03 Modify | 0.016948 | 0.016948 | 0.016948 | 0.0 | 2.10 Other | | 0.05185 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 675919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675919 -438.79884 -438.79884 -20.520711 12.252569 -272.32066 198.50596 -438.79884 0 676000 -438.79909 -438.79909 -6.7249181 -7.7615857 -5.2362018 -7.1769668 -438.79909 0 676100 -438.79909 -438.79909 -0.056751427 -0.42771553 1.2904504 -1.0329891 -438.79909 0 676173 -438.79909 -438.79909 -0.037354974 -0.059170527 0.038701416 -0.091595812 -438.79909 0 Loop time of 0.250743 on 1 procs for 254 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 = -438.798843809 -438.7990908 -438.7990908 Force two-norm initial, final = 0.418554 0.000153487 Force max component initial, final = 0.335356 0.00011278 Final line search alpha, max atom move = 1 0.00011278 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1672 | 0.1672 | 0.1672 | 0.0 | 66.68 Neigh | 0.033335 | 0.033335 | 0.033335 | 0.0 | 13.29 Comm | 0.0077672 | 0.0077672 | 0.0077672 | 0.0 | 3.10 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.12 Other | | 0.04207 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 61 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 : 676173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676173 -438.69667 -438.69667 -53.268311 -697.6465 -70.530105 608.37167 -438.69667 0 676200 -438.69869 -438.69869 -28.488941 -21.348062 -43.754116 -20.364644 -438.69869 0 676300 -438.69886 -438.69886 1.2534495 3.086323 0.59236534 0.081660112 -438.69886 0 676400 -438.69887 -438.69887 -0.29836008 -0.23424389 -1.7431459 1.0823095 -438.69887 0 676500 -438.69887 -438.69887 -0.29965249 0.0062096303 0.062064788 -0.9672319 -438.69887 0 676600 -438.69887 -438.69887 -0.0051013463 -0.0039229786 -0.005145028 -0.0062360323 -438.69887 0 Loop time of 0.284649 on 1 procs for 427 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 = -438.696668199 -438.698873399 -438.698873399 Force two-norm initial, final = 1.15534 1.12182e-05 Force max component initial, final = 0.859134 7.6757e-06 Final line search alpha, max atom move = 1 7.6757e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19227 | 0.19227 | 0.19227 | 0.0 | 67.55 Neigh | 0.042516 | 0.042516 | 0.042516 | 0.0 | 14.94 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 5.21 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.17 Other | | 0.03439 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 676600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676600 -438.61004 -438.61004 29.967772 -526.70059 -43.032803 659.63671 -438.61004 0 676700 -438.6123 -438.6123 -9.4258755 -11.101092 -6.3865676 -10.789967 -438.6123 0 676800 -438.61232 -438.61232 2.4356035 1.7734594 1.6437334 3.8896178 -438.61232 0 676900 -438.61232 -438.61232 0.17040391 -0.92344183 0.9815798 0.45307376 -438.61232 0 677000 -438.61233 -438.61233 0.49451974 0.27409702 0.40325053 0.80621167 -438.61233 0 677100 -438.61233 -438.61233 -3.4084636e-05 -0.00037265656 5.9250677e-05 0.00021115198 -438.61233 0 677200 -438.61233 -438.61233 -1.8808235e-05 -1.6595953e-05 -2.2680287e-05 -1.7148465e-05 -438.61233 0 677300 -438.61233 -438.61233 -2.0373455e-08 -1.4830127e-08 1.7357941e-07 -2.1986965e-07 -438.61233 0 677400 -438.61233 -438.61233 4.4940581e-09 -4.6931942e-09 1.0826236e-08 7.3491327e-09 -438.61233 0 677422 -438.61233 -438.61233 1.5013033e-07 2.0936145e-07 1.0598285e-07 1.350467e-07 -438.61233 0 Loop time of 0.659721 on 1 procs for 822 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 = -438.610043174 -438.612325087 -438.612325087 Force two-norm initial, final = 1.05641 3.33804e-10 Force max component initial, final = 0.812322 2.57971e-10 Final line search alpha, max atom move = 1 2.57971e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51748 | 0.51748 | 0.51748 | 0.0 | 78.44 Neigh | 0.043748 | 0.043748 | 0.043748 | 0.0 | 6.63 Comm | 0.026385 | 0.026385 | 0.026385 | 0.0 | 4.00 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.05 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.16 Other | | 0.07074 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 146 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 : 677422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677422 -438.53905 -438.53905 108.81057 -349.37795 -5.0443328 680.854 -438.53905 0 677500 -438.54126 -438.54126 -51.488956 -54.784075 -46.611484 -53.071308 -438.54126 0 677600 -438.54131 -438.54131 -1.564829 -5.5683983 0.31712848 0.5567829 -438.54131 0 677700 -438.54132 -438.54132 0.4170261 0.43663307 0.11958389 0.69486135 -438.54132 0 677800 -438.54132 -438.54132 0.016693145 0.007251068 0.1487328 -0.10590444 -438.54132 0 677900 -438.54132 -438.54132 0.13187176 0.076139575 0.079610971 0.23986473 -438.54132 0 678000 -438.54132 -438.54132 0.054472001 0.011097896 0.076979073 0.075339035 -438.54132 0 678100 -438.54132 -438.54132 0.0062758082 0.013271376 0.0042153731 0.001340676 -438.54132 0 678200 -438.54132 -438.54132 0.0066540437 0.0036359019 0.0077054252 0.008620804 -438.54132 0 678300 -438.54132 -438.54132 0.00017745616 0.0042179532 -0.0026551603 -0.0010304244 -438.54132 0 678400 -438.54132 -438.54132 -0.00070593089 -0.00066612467 -0.00065245044 -0.00079921755 -438.54132 0 678500 -438.54132 -438.54132 2.8952934e-07 1.4384513e-05 -1.2506207e-05 -1.0097184e-06 -438.54132 0 678600 -438.54132 -438.54132 9.8662819e-09 3.5573738e-08 -7.6017089e-08 7.0042196e-08 -438.54132 0 678676 -438.54132 -438.54132 4.2990897e-09 -4.1338898e-09 1.9662529e-09 1.5064906e-08 -438.54132 0 Loop time of 0.76898 on 1 procs for 1254 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 = -438.539054539 -438.541317337 -438.541317337 Force two-norm initial, final = 0.961251 3.33615e-11 Force max component initial, final = 0.838489 1.85476e-11 Final line search alpha, max atom move = 1 1.85476e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5844 | 0.5844 | 0.5844 | 0.0 | 76.00 Neigh | 0.054669 | 0.054669 | 0.054669 | 0.0 | 7.11 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 4.15 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.19 Other | | 0.09611 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 129 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 : 678676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678676 -438.48299 -438.48299 145.07113 -220.28866 12.578077 642.92399 -438.48299 0 678700 -438.48469 -438.48469 98.967927 203.4698 121.39719 -27.963209 -438.48469 0 678800 -438.48493 -438.48493 10.121326 13.158606 -0.29679232 17.502163 -438.48493 0 678900 -438.48494 -438.48494 -0.25300603 -0.7844985 -2.7603931 2.7858736 -438.48494 0 679000 -438.48494 -438.48494 0.094665999 0.1681933 -0.096129437 0.21193413 -438.48494 0 679100 -438.48494 -438.48494 0.068983163 0.25399399 0.25496018 -0.30200468 -438.48494 0 679200 -438.48494 -438.48494 0.0069470047 0.00094776627 -0.0011009627 0.020994211 -438.48494 0 679300 -438.48494 -438.48494 0.057457813 0.066988907 0.077162462 0.02822207 -438.48494 0 679400 -438.48494 -438.48494 -5.4080114e-05 -0.00063525959 0.0002310364 0.00024198285 -438.48494 0 679500 -438.48494 -438.48494 -0.00011535903 -0.00016976329 -0.00010013115 -7.6182647e-05 -438.48494 0 679600 -438.48494 -438.48494 3.35573e-07 3.021397e-07 1.3293492e-07 5.7164438e-07 -438.48494 0 679700 -438.48494 -438.48494 -1.4670145e-09 -1.2932361e-09 -6.232619e-09 3.1248115e-09 -438.48494 0 679739 -438.48494 -438.48494 -3.9355732e-09 1.9976631e-09 -8.1691555e-09 -5.6352273e-09 -438.48494 0 Loop time of 0.704253 on 1 procs for 1063 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 = -438.482987959 -438.484942246 -438.484942246 Force two-norm initial, final = 0.856389 1.26006e-11 Force max component initial, final = 0.79185 1.0062e-11 Final line search alpha, max atom move = 1 1.0062e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52742 | 0.52742 | 0.52742 | 0.0 | 74.89 Neigh | 0.048389 | 0.048389 | 0.048389 | 0.0 | 6.87 Comm | 0.027688 | 0.027688 | 0.027688 | 0.0 | 3.93 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.06 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.16 Other | | 0.09922 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 158 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 : 679739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679739 -438.44155 -438.44155 142.46433 -136.50352 17.511864 546.38465 -438.44155 0 679800 -438.44291 -438.44291 -30.896912 -23.742231 -23.377451 -45.571053 -438.44291 0 679900 -438.44294 -438.44294 -3.6029531 -0.064891207 1.0020394 -11.746007 -438.44294 0 680000 -438.44295 -438.44295 -0.33892458 -0.79918207 -0.042474739 -0.17511693 -438.44295 0 680100 -438.44295 -438.44295 0.17872346 0.37911055 -0.28549704 0.44255687 -438.44295 0 680200 -438.44295 -438.44295 -0.0042470371 0.013750585 0.0044164745 -0.030908171 -438.44295 0 680300 -438.44295 -438.44295 0.00088222108 -0.0011552172 0.0013709917 0.0024308888 -438.44295 0 680400 -438.44295 -438.44295 -7.5981311e-05 -4.2345339e-05 -0.0001179577 -6.7640893e-05 -438.44295 0 680500 -438.44295 -438.44295 -1.4101878e-08 -1.0073454e-08 -1.8706823e-08 -1.3525357e-08 -438.44295 0 680600 -438.44295 -438.44295 1.5300506e-09 -2.3597588e-09 4.1204633e-09 2.8294472e-09 -438.44295 0 680632 -438.44295 -438.44295 -5.6921595e-09 -6.4189657e-09 -3.9336561e-09 -6.7238568e-09 -438.44295 0 Loop time of 0.636631 on 1 procs for 893 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 = -438.441545182 -438.442948655 -438.442948655 Force two-norm initial, final = 0.711102 1.26029e-11 Force max component initial, final = 0.673023 8.28112e-12 Final line search alpha, max atom move = 1 8.28112e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46095 | 0.46095 | 0.46095 | 0.0 | 72.40 Neigh | 0.061026 | 0.061026 | 0.061026 | 0.0 | 9.59 Comm | 0.053334 | 0.053334 | 0.053334 | 0.0 | 8.38 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.05 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.14 Other | | 0.0601 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 680632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680632 -438.41404 -438.41404 110.9899 -84.49043 13.37347 404.08665 -438.41404 0 680700 -438.4148 -438.4148 6.1964362 12.565518 6.1987473 -0.17495624 -438.4148 0 680800 -438.41482 -438.41482 -0.030458725 -4.3776705 1.8279244 2.45837 -438.41482 0 680900 -438.41482 -438.41482 -8.894872 -16.942769 -1.6141544 -8.1276929 -438.41482 0 681000 -438.41482 -438.41482 0.16672237 0.067078079 0.18072754 0.25236149 -438.41482 0 681100 -438.41482 -438.41482 0.10345659 0.092408281 0.060747279 0.15721422 -438.41482 0 681200 -438.41482 -438.41482 0.1063685 0.19161894 0.16900039 -0.041513824 -438.41482 0 681300 -438.41482 -438.41482 0.014524645 0.014140612 0.005262857 0.024170466 -438.41482 0 681400 -438.41482 -438.41482 -0.0023974227 0.038040797 -0.073327119 0.028094053 -438.41482 0 681500 -438.41482 -438.41482 -0.00027123613 -0.0003148398 -0.00048258735 -1.6281239e-05 -438.41482 0 681600 -438.41482 -438.41482 -9.7968134e-06 2.9612115e-05 -2.0108965e-05 -3.889359e-05 -438.41482 0 681652 -438.41482 -438.41482 -3.3714563e-07 -6.1009042e-07 3.1654461e-07 -7.1789107e-07 -438.41482 0 Loop time of 0.483219 on 1 procs for 1020 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 = -438.414037793 -438.414818659 -438.414818659 Force two-norm initial, final = 0.52198 1.43875e-09 Force max component initial, final = 0.497795 8.84288e-10 Final line search alpha, max atom move = 1 8.84288e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.372 | 0.372 | 0.372 | 0.0 | 76.98 Neigh | 0.026495 | 0.026495 | 0.026495 | 0.0 | 5.48 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 4.63 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.08 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.20 Other | | 0.06099 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 681652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681652 -438.39876 -438.39876 65.597078 -49.442745 5.8992734 240.33471 -438.39876 0 681700 -438.39904 -438.39904 -13.34691 -18.933197 -6.8222533 -14.285279 -438.39904 0 681800 -438.39905 -438.39905 1.6045662 3.0554808 2.8738141 -1.1155964 -438.39905 0 681900 -438.39906 -438.39906 -0.89308198 -4.7572999 2.4107483 -0.33269437 -438.39906 0 682000 -438.39906 -438.39906 -0.42663149 -0.39629528 -0.24280052 -0.64079868 -438.39906 0 682100 -438.39906 -438.39906 -0.081242564 -0.18488887 0.0091156247 -0.06795445 -438.39906 0 682200 -438.39906 -438.39906 -0.18776834 -0.39903491 0.086066439 -0.25033655 -438.39906 0 682300 -438.39906 -438.39906 -0.044101242 -0.10169178 0.026230279 -0.056842228 -438.39906 0 682400 -438.39906 -438.39906 -0.014145457 0.017196165 -0.19091363 0.1312811 -438.39906 0 682500 -438.39906 -438.39906 -4.4087749e-05 4.0453886e-05 0.00015279423 -0.00032551136 -438.39906 0 682600 -438.39906 -438.39906 2.2171992e-06 1.3721157e-06 2.8500347e-06 2.4294471e-06 -438.39906 0 682700 -438.39906 -438.39906 -6.6797529e-09 6.7074807e-08 -6.6295848e-08 -2.0818218e-08 -438.39906 0 682800 -438.39906 -438.39906 3.3577441e-08 3.429274e-08 4.5495899e-08 2.0943684e-08 -438.39906 0 682880 -438.39906 -438.39906 -5.1431513e-10 7.8891213e-10 -8.2814326e-10 -1.5037143e-09 -438.39906 0 Loop time of 0.983599 on 1 procs for 1228 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 = -438.398760067 -438.399056114 -438.399056114 Force two-norm initial, final = 0.310817 2.82848e-12 Force max component initial, final = 0.296092 1.85247e-12 Final line search alpha, max atom move = 1 1.85247e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76639 | 0.76639 | 0.76639 | 0.0 | 77.92 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.12 Comm | 0.036433 | 0.036433 | 0.036433 | 0.0 | 3.70 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.04 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.12 Other | | 0.1584 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 75 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 : 682880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682880 -438.39386 -438.39386 21.951875 -16.789371 1.3212945 81.323703 -438.39386 0 682900 -438.39391 -438.39391 -2.7607631 -6.3030495 1.9237722 -3.903012 -438.39391 0 683000 -438.39392 -438.39392 -0.9767429 2.067862 -0.3310391 -4.6670516 -438.39392 0 683100 -438.39392 -438.39392 4.9020632 4.1314624 5.3503049 5.2244224 -438.39392 0 683200 -438.39392 -438.39392 -0.12032283 -0.3243361 -0.66759538 0.63096297 -438.39392 0 683300 -438.39392 -438.39392 -0.012900398 0.00063172008 0.0076162046 -0.04694912 -438.39392 0 683400 -438.39392 -438.39392 -0.00064569525 -0.0085934326 0.0042611673 0.0023951796 -438.39392 0 683500 -438.39392 -438.39392 0.026295461 0.045041855 0.011406969 0.022437559 -438.39392 0 683563 -438.39392 -438.39392 0.0059534861 0.0073050973 0.0044504075 0.0061049536 -438.39392 0 Loop time of 0.376543 on 1 procs for 683 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.393860173 -438.393921578 -438.393921578 Force two-norm initial, final = 0.107469 1.37676e-05 Force max component initial, final = 0.100195 9.00061e-06 Final line search alpha, max atom move = 1 9.00061e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29648 | 0.29648 | 0.29648 | 0.0 | 78.74 Neigh | 0.022588 | 0.022588 | 0.022588 | 0.0 | 6.00 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 3.63 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.06 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.17 Other | | 0.04296 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 683563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683563 -438.39853 -438.39853 -18.94826 15.927487 -0.8557849 -71.916483 -438.39853 0 683600 -438.39858 -438.39858 -13.696143 -26.055983 -1.5067729 -13.525674 -438.39858 0 683700 -438.39859 -438.39859 -3.8204067 -2.731261 -5.9360286 -2.7939307 -438.39859 0 683800 -438.39859 -438.39859 0.29732713 -0.8406808 0.9176426 0.8150196 -438.39859 0 683900 -438.39859 -438.39859 0.50190814 0.6122151 0.94751323 -0.054003902 -438.39859 0 684000 -438.39859 -438.39859 0.0024435463 0.0011700409 0.00080151343 0.0053590846 -438.39859 0 684100 -438.39859 -438.39859 0.00074963244 0.00062402092 0.00085180491 0.00077307148 -438.39859 0 684200 -438.39859 -438.39859 7.2988506e-05 7.8144089e-05 6.3655308e-05 7.7166121e-05 -438.39859 0 684300 -438.39859 -438.39859 -1.2844083e-07 -1.6928707e-07 -1.8715045e-07 -2.8884974e-08 -438.39859 0 684400 -438.39859 -438.39859 -1.6078406e-09 4.2474216e-09 -5.4794915e-11 -9.0161486e-09 -438.39859 0 684500 -438.39859 -438.39859 1.4916087e-09 1.283747e-09 1.6969942e-09 1.4940849e-09 -438.39859 0 684516 -438.39859 -438.39859 -2.4849328e-10 1.2088712e-09 -6.481036e-10 -1.3062474e-09 -438.39859 0 Loop time of 0.543439 on 1 procs for 953 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 = -438.39853274 -438.398587322 -438.398587322 Force two-norm initial, final = 0.0957114 2.69427e-12 Force max component initial, final = 0.0886064 1.60942e-12 Final line search alpha, max atom move = 1 1.60942e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43919 | 0.43919 | 0.43919 | 0.0 | 80.82 Neigh | 0.0086751 | 0.0086751 | 0.0086751 | 0.0 | 1.60 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 3.52 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.06 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.16 Other | | 0.07524 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 38 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 : 684516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684516 -438.41354 -438.41354 -59.28436 49.652593 -3.8602681 -223.6454 -438.41354 0 684600 -438.4138 -438.4138 -9.554844 3.0486915 -14.28889 -17.424334 -438.4138 0 684700 -438.41381 -438.41381 -2.4479992 -1.3765552 -7.4553237 1.4878813 -438.41381 0 684800 -438.41381 -438.41381 -0.43448683 -0.011636976 -0.45907595 -0.83274757 -438.41381 0 684900 -438.41381 -438.41381 -0.017678885 0.021016069 -0.026321665 -0.047731058 -438.41381 0 685000 -438.41381 -438.41381 -0.0072408366 -0.0076753603 -0.013669163 -0.0003779864 -438.41381 0 685100 -438.41381 -438.41381 -0.0061291409 -0.022164722 0.011041275 -0.0072639758 -438.41381 0 685200 -438.41381 -438.41381 -0.0029616887 -0.0039441415 -0.0055661068 0.00062518218 -438.41381 0 685300 -438.41381 -438.41381 -1.1165879e-05 -3.1732251e-05 -6.442544e-05 6.2660053e-05 -438.41381 0 685400 -438.41381 -438.41381 -3.6604468e-07 6.3639846e-06 -4.4420172e-06 -3.0201014e-06 -438.41381 0 685406 -438.41381 -438.41381 -9.7782454e-08 -4.2394263e-08 6.9026688e-07 -9.4121997e-07 -438.41381 0 Loop time of 0.431084 on 1 procs for 890 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 = -438.413542937 -438.413812035 -438.413812035 Force two-norm initial, final = 0.290019 4.47267e-09 Force max component initial, final = 0.275544 1.1597e-09 Final line search alpha, max atom move = 1 1.1597e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33594 | 0.33594 | 0.33594 | 0.0 | 77.93 Neigh | 0.020771 | 0.020771 | 0.020771 | 0.0 | 4.82 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 4.35 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.07 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.18 Other | | 0.05454 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 685406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685406 -438.44061 -438.44061 -99.691342 85.174105 -9.2626804 -374.98545 -438.44061 0 685500 -438.44131 -438.44131 -18.147068 -7.7483178 -16.867608 -29.82528 -438.44131 0 685600 -438.44132 -438.44132 1.2059917 -1.8402164 -0.15258172 5.6107733 -438.44132 0 685700 -438.44132 -438.44132 -1.1127 -0.36496822 -2.2520799 -0.72105182 -438.44132 0 685800 -438.44132 -438.44132 0.0042799925 0.00012239404 0.0033662678 0.0093513157 -438.44132 0 685900 -438.44132 -438.44132 0.010104589 0.0015813361 0.020044145 0.0086882863 -438.44132 0 686000 -438.44132 -438.44132 0.0055297945 0.0095145504 0.0005306146 0.0065442184 -438.44132 0 686100 -438.44132 -438.44132 0.003250534 -0.0040362314 0.011697231 0.002090602 -438.44132 0 686200 -438.44132 -438.44132 1.6696466e-07 3.0373105e-07 4.6502354e-08 1.5066058e-07 -438.44132 0 686300 -438.44132 -438.44132 6.7642228e-10 7.3189852e-09 3.8152467e-09 -9.104965e-09 -438.44132 0 686339 -438.44132 -438.44132 2.822516e-08 1.5547212e-08 3.7376747e-08 3.1751522e-08 -438.44132 0 Loop time of 0.658127 on 1 procs for 933 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.440606893 -438.441322567 -438.441322567 Force two-norm initial, final = 0.485772 6.35899e-11 Force max component initial, final = 0.461983 4.60454e-11 Final line search alpha, max atom move = 1 4.60454e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52484 | 0.52484 | 0.52484 | 0.0 | 79.75 Neigh | 0.026921 | 0.026921 | 0.026921 | 0.0 | 4.09 Comm | 0.049894 | 0.049894 | 0.049894 | 0.0 | 7.58 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.05 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.13 Other | | 0.05526 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 686339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686339 -438.48136 -438.48136 -127.72991 134.56809 -11.918536 -505.83927 -438.48136 0 686400 -438.48259 -438.48259 -5.6446901 -1.6217659 -1.0806488 -14.231656 -438.48259 0 686500 -438.48264 -438.48264 -1.5932874 1.2311526 -6.2522749 0.24126002 -438.48264 0 686600 -438.48265 -438.48265 0.33574322 0.52494868 0.54372208 -0.061441098 -438.48265 0 686700 -438.48265 -438.48265 -0.35838321 0.001262866 -0.630163 -0.44624948 -438.48265 0 686800 -438.48265 -438.48265 0.00093463642 -0.0027593145 0.0027993196 0.0027639042 -438.48265 0 686900 -438.48265 -438.48265 -3.4762657e-06 -3.364788e-06 -1.76334e-05 1.0569391e-05 -438.48265 0 686934 -438.48265 -438.48265 4.1272979e-05 3.4867696e-05 3.7553808e-05 5.1397433e-05 -438.48265 0 Loop time of 0.309227 on 1 procs for 595 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 = -438.481356233 -438.482654641 -438.482654641 Force two-norm initial, final = 0.660333 8.94813e-08 Force max component initial, final = 0.623147 6.33256e-08 Final line search alpha, max atom move = 1 6.33256e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2247 | 0.2247 | 0.2247 | 0.0 | 72.67 Neigh | 0.035598 | 0.035598 | 0.035598 | 0.0 | 11.51 Comm | 0.013914 | 0.013914 | 0.013914 | 0.0 | 4.50 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.06 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.19 Other | | 0.03424 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 686934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686934 -438.53657 -438.53657 -125.95053 217.92875 -5.9908594 -589.78947 -438.53657 0 687000 -438.53831 -438.53831 -46.071384 3.7811045 -46.497511 -95.497745 -438.53831 0 687100 -438.53837 -438.53837 0.27299604 2.157656 0.84529631 -2.1839642 -438.53837 0 687200 -438.53837 -438.53837 0.27696072 -0.33118147 0.70084157 0.46122207 -438.53837 0 687300 -438.53837 -438.53837 0.15037743 0.17980648 -0.21198045 0.48330624 -438.53837 0 687400 -438.53837 -438.53837 0.0088745049 -0.015065894 0.02811236 0.013577049 -438.53837 0 687500 -438.53837 -438.53837 8.7858362e-05 0.0021814565 0.00024059123 -0.0021584726 -438.53837 0 687600 -438.53837 -438.53837 -0.0002411289 -6.4661815e-05 0.00023745571 -0.0008961806 -438.53837 0 687700 -438.53837 -438.53837 -1.1342509e-08 -2.2355174e-08 1.9517864e-09 -1.3624141e-08 -438.53837 0 687800 -438.53837 -438.53837 -6.0140584e-09 -1.9224554e-09 -5.6877066e-09 -1.0432013e-08 -438.53837 0 687900 -438.53837 -438.53837 -3.0144427e-09 4.4414678e-10 -6.3701142e-09 -3.1173606e-09 -438.53837 0 688000 -438.53837 -438.53837 -7.7122451e-10 -7.2659207e-10 -7.7426767e-10 -8.128138e-10 -438.53837 0 688009 -438.53837 -438.53837 -4.4988449e-09 -1.2739628e-09 -8.2337999e-09 -3.9887718e-09 -438.53837 0 Loop time of 0.605748 on 1 procs for 1075 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 = -438.536565056 -438.538367932 -438.538367932 Force two-norm initial, final = 0.791413 1.14607e-11 Force max component initial, final = 0.726492 1.01417e-11 Final line search alpha, max atom move = 1 1.01417e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46528 | 0.46528 | 0.46528 | 0.0 | 76.81 Neigh | 0.035344 | 0.035344 | 0.035344 | 0.0 | 5.83 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 4.12 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.06 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.18 Other | | 0.07874 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 688009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688009 -438.60665 -438.60665 -84.074137 349.69262 12.343275 -614.25831 -438.60665 0 688100 -438.60865 -438.60865 -67.819743 -85.804906 -81.819211 -35.835112 -438.60865 0 688200 -438.60871 -438.60871 0.24684931 -2.0902721 1.5190486 1.3117715 -438.60871 0 688300 -438.60871 -438.60871 -0.018986233 0.0047691411 0.0092193946 -0.070947235 -438.60871 0 688400 -438.60871 -438.60871 0.86655334 0.51231312 1.5518103 0.53553665 -438.60871 0 688500 -438.60871 -438.60871 0.013249362 -0.0074252901 0.0078535605 0.039319817 -438.60871 0 688600 -438.60871 -438.60871 0.0093571804 0.021916177 -0.014334059 0.020489423 -438.60871 0 688700 -438.60871 -438.60871 0.01858695 0.059193957 0.014696153 -0.018129261 -438.60871 0 688800 -438.60871 -438.60871 -0.00019669399 -0.0015427787 -0.0017527708 0.0027054675 -438.60871 0 688900 -438.60871 -438.60871 -1.3474942e-06 4.6207062e-05 4.8463843e-05 -9.8713387e-05 -438.60871 0 689000 -438.60871 -438.60871 -4.0784741e-09 6.6327592e-09 -7.0897476e-09 -1.1778434e-08 -438.60871 0 689100 -438.60871 -438.60871 6.0395754e-08 -3.535815e-08 1.0256363e-07 1.1398178e-07 -438.60871 0 689200 -438.60871 -438.60871 2.7632167e-09 3.4459891e-09 2.5462515e-09 2.2974093e-09 -438.60871 0 689222 -438.60871 -438.60871 4.4784275e-10 2.3947791e-09 -4.6628398e-10 -5.8496691e-10 -438.60871 0 Loop time of 0.939367 on 1 procs for 1213 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 = -438.606647467 -438.608707906 -438.608707906 Force two-norm initial, final = 0.886511 3.61651e-12 Force max component initial, final = 0.756548 2.94815e-12 Final line search alpha, max atom move = 1 2.94815e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74749 | 0.74749 | 0.74749 | 0.0 | 79.57 Neigh | 0.031083 | 0.031083 | 0.031083 | 0.0 | 3.31 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 2.67 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.05 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.12 Other | | 0.1341 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 124 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 : 689222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689222 -438.6925 -438.6925 -7.6273971 521.58647 45.722669 -590.19133 -438.6925 0 689300 -438.69452 -438.69452 -7.2410252 -9.4950548 -11.027561 -1.2004603 -438.69452 0 689400 -438.69457 -438.69457 -0.53279994 -0.46543259 -0.18916291 -0.94380431 -438.69457 0 689500 -438.69457 -438.69457 0.15680223 2.0256683 1.6226538 -3.1779155 -438.69457 0 689600 -438.69457 -438.69457 0.0030402096 -0.0026352676 0.0021123522 0.0096435442 -438.69457 0 689700 -438.69457 -438.69457 -0.00037000466 -0.00090901884 -0.00085821403 0.0006572189 -438.69457 0 689800 -438.69457 -438.69457 1.1105462e-05 1.9758686e-05 1.6836443e-05 -3.2787432e-06 -438.69457 0 689802 -438.69457 -438.69457 -1.4427241e-06 -0.00028583849 5.7978741e-05 0.00022353158 -438.69457 0 Loop time of 0.345994 on 1 procs for 580 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 = -438.69250085 -438.694571025 -438.694571025 Force two-norm initial, final = 0.984253 4.60492e-07 Force max component initial, final = 0.726838 3.51817e-07 Final line search alpha, max atom move = 1 3.51817e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24901 | 0.24901 | 0.24901 | 0.0 | 71.97 Neigh | 0.032206 | 0.032206 | 0.032206 | 0.0 | 9.31 Comm | 0.017383 | 0.017383 | 0.017383 | 0.0 | 5.02 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.09 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.20 Other | | 0.0464 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 689802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689802 -438.79237 -438.79237 57.579154 670.54998 65.020673 -562.83319 -438.79237 0 689900 -438.79441 -438.79441 -2.1566395 -5.0211033 -2.7375867 1.2887715 -438.79441 0 690000 -438.79445 -438.79445 0.39523194 0.70867724 0.44698423 0.030034343 -438.79445 0 690100 -438.79445 -438.79445 0.10358364 0.16342193 -0.52603091 0.6733599 -438.79445 0 690200 -438.79445 -438.79445 -0.022708606 0.028085313 -0.13253773 0.036326603 -438.79445 0 690300 -438.79445 -438.79445 -0.0022300101 -0.0078620008 0.00057447861 0.00059749199 -438.79445 0 690400 -438.79445 -438.79445 -4.6033103e-05 -0.00011282197 -5.6951721e-05 3.1674387e-05 -438.79445 0 690478 -438.79445 -438.79445 -0.00043421153 -0.00032016902 -0.00059729704 -0.00038516854 -438.79445 0 Loop time of 0.44436 on 1 procs for 676 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 = -438.792373519 -438.794448598 -438.794448598 Force two-norm initial, final = 1.09111 9.62479e-07 Force max component initial, final = 0.825761 7.35689e-07 Final line search alpha, max atom move = 1 7.35689e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34824 | 0.34824 | 0.34824 | 0.0 | 78.37 Neigh | 0.033097 | 0.033097 | 0.033097 | 0.0 | 7.45 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 3.92 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.04 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.16 Other | | 0.04471 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 690478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690478 -438.89505 -438.89505 45.353864 676.73173 35.95459 -576.62472 -438.89505 0 690500 -438.89706 -438.89706 36.03606 114.89398 47.906911 -54.692708 -438.89706 0 690600 -438.89733 -438.89733 5.009469 5.5334657 -12.785485 22.280427 -438.89733 0 690700 -438.89735 -438.89735 -4.344285 1.8370857 0.7878332 -15.657774 -438.89735 0 690800 -438.89735 -438.89735 -0.5727156 -0.4656486 -1.6583808 0.40588256 -438.89735 0 690900 -438.89735 -438.89735 0.031432034 0.024111635 0.046467572 0.023716894 -438.89735 0 691000 -438.89735 -438.89735 -0.0036781635 -0.0080981082 0.0032067683 -0.0061431505 -438.89735 0 691100 -438.89735 -438.89735 0.00012614132 9.1712325e-05 0.00012437955 0.00016233209 -438.89735 0 691200 -438.89735 -438.89735 -1.3657495e-06 -9.304325e-07 6.0654823e-08 -3.2274709e-06 -438.89735 0 691300 -438.89735 -438.89735 -2.0820269e-10 -1.2521356e-08 -1.1568725e-08 2.3465473e-08 -438.89735 0 691324 -438.89735 -438.89735 6.2557424e-09 5.5975378e-09 1.0624257e-08 2.5454328e-09 -438.89735 0 Loop time of 0.9668 on 1 procs for 846 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.895049935 -438.897353973 -438.897353973 Force two-norm initial, final = 1.1066 2.03623e-11 Force max component initial, final = 0.833374 1.30865e-11 Final line search alpha, max atom move = 1 1.30865e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6489 | 0.6489 | 0.6489 | 0.0 | 67.12 Neigh | 0.056871 | 0.056871 | 0.056871 | 0.0 | 5.88 Comm | 0.070586 | 0.070586 | 0.070586 | 0.0 | 7.30 Output | 0.014656 | 0.014656 | 0.014656 | 0.0 | 1.52 Modify | 0.0098736 | 0.0098736 | 0.0098736 | 0.0 | 1.02 Other | | 0.1659 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 152 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 : 691324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691324 -438.98108 -438.98108 22.977743 615.41817 4.5006077 -550.98555 -438.98108 0 691400 -438.98322 -438.98322 -71.602203 -72.989906 -76.563666 -65.253037 -438.98322 0 691500 -438.98328 -438.98328 -2.5232714 -1.2169193 -1.3382621 -5.0146326 -438.98328 0 691600 -438.98328 -438.98328 -5.5608287 -7.2276651 0.79590226 -10.250723 -438.98328 0 691700 -438.98329 -438.98329 0.50119477 0.30013382 0.19127914 1.0121713 -438.98329 0 691800 -438.98329 -438.98329 0.088839054 0.025486428 0.13482299 0.10620774 -438.98329 0 691900 -438.98329 -438.98329 0.10812313 0.21765712 -0.036198879 0.14291114 -438.98329 0 692000 -438.98329 -438.98329 0.1169054 0.1572013 0.18887246 0.0046424577 -438.98329 0 692100 -438.98329 -438.98329 5.9581319e-05 0.00272079 -0.013867707 0.011325661 -438.98329 0 692200 -438.98329 -438.98329 0.00013105773 0.00021223766 0.00040301153 -0.00022207601 -438.98329 0 692300 -438.98329 -438.98329 5.415209e-05 -0.00018291697 -1.1366127e-05 0.00035673936 -438.98329 0 692304 -438.98329 -438.98329 -0.00059593024 -0.00067424109 -0.0010982427 -1.5306896e-05 -438.98329 0 Loop time of 0.654672 on 1 procs for 980 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 = -438.981082045 -438.98328517 -438.98328517 Force two-norm initial, final = 1.02816 1.61797e-06 Force max component initial, final = 0.757877 1.35277e-06 Final line search alpha, max atom move = 1 1.35277e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51439 | 0.51439 | 0.51439 | 0.0 | 78.57 Neigh | 0.047351 | 0.047351 | 0.047351 | 0.0 | 7.23 Comm | 0.023972 | 0.023972 | 0.023972 | 0.0 | 3.66 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.05 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.17 Other | | 0.06755 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 122 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 : 692304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692304 -439.04002 -439.04002 -5.8989818 411.76116 55.540143 -484.99825 -439.04002 0 692400 -439.04176 -439.04176 -2.8576415 -12.459164 -16.734368 20.620607 -439.04176 0 692500 -439.04179 -439.04179 -1.8138467 -4.3615132 0.2849332 -1.3649601 -439.04179 0 692600 -439.04179 -439.04179 1.3974948 -0.157246 0.44812757 3.9016029 -439.04179 0 692700 -439.04179 -439.04179 -0.00161529 0.0075447754 -0.038536124 0.026145479 -439.04179 0 692800 -439.04179 -439.04179 0.0097174366 -0.036242488 0.055326905 0.010067892 -439.04179 0 692900 -439.04179 -439.04179 0.003719848 0.0037900998 0.0025198662 0.0048495779 -439.04179 0 692976 -439.04179 -439.04179 0.0034280398 0.00018269177 0.0046038415 0.005497586 -439.04179 0 Loop time of 0.465227 on 1 procs for 672 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.040022818 -439.041792525 -439.041792525 Force two-norm initial, final = 0.797197 8.91217e-06 Force max component initial, final = 0.597271 6.77307e-06 Final line search alpha, max atom move = 1 6.77307e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34446 | 0.34446 | 0.34446 | 0.0 | 74.04 Neigh | 0.063432 | 0.063432 | 0.063432 | 0.0 | 13.63 Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 3.27 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.04 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.13 Other | | 0.04129 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 134 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 : 692976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692976 -439.08374 -439.08374 -190.38534 -174.62366 148.80164 -545.33401 -439.08374 0 693000 -439.08617 -439.08617 -142.8926 -226.30539 -293.3279 90.955494 -439.08617 0 693100 -439.08653 -439.08653 -3.7902393 -2.658588 -4.5251592 -4.1869708 -439.08653 0 693200 -439.08655 -439.08655 0.13360191 1.7820377 -0.47856074 -0.90267124 -439.08655 0 693300 -439.08655 -439.08655 0.052614894 0.46280915 4.2348754e-05 -0.30500682 -439.08655 0 693400 -439.08655 -439.08655 0.0010059296 0.0017342991 0.00017562728 0.0011078625 -439.08655 0 693500 -439.08655 -439.08655 4.1193591e-05 6.9169253e-05 4.8896775e-05 5.5147453e-06 -439.08655 0 693600 -439.08655 -439.08655 -2.3504984e-06 1.7597682e-06 -1.0258354e-05 1.4470908e-06 -439.08655 0 693700 -439.08655 -439.08655 -2.3106969e-06 -2.2284815e-06 -2.3897371e-06 -2.3138723e-06 -439.08655 0 693755 -439.08655 -439.08655 -1.0198646e-08 1.1565516e-07 -1.2099443e-07 -2.5256668e-08 -439.08655 0 Loop time of 0.440718 on 1 procs for 779 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 = -439.083740722 -439.086549286 -439.086549286 Force two-norm initial, final = 0.746381 2.09972e-10 Force max component initial, final = 0.671556 1.48929e-10 Final line search alpha, max atom move = 1 1.48929e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32879 | 0.32879 | 0.32879 | 0.0 | 74.60 Neigh | 0.039102 | 0.039102 | 0.039102 | 0.0 | 8.87 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 4.31 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.05 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.19 Other | | 0.05281 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 693755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693755 -439.12865 -439.12865 -416.84584 -826.21225 226.5407 -650.86597 -439.12865 0 693800 -439.13272 -439.13272 35.978892 48.105364 50.518372 9.3129389 -439.13272 0 693900 -439.13305 -439.13305 -3.3838864 -5.6755056 -3.9460104 -0.53014331 -439.13305 0 694000 -439.13306 -439.13306 -1.6989522 -2.1285865 -1.5390562 -1.429214 -439.13306 0 694100 -439.13306 -439.13306 0.68122197 0.76111813 0.61128567 0.67126209 -439.13306 0 694200 -439.13306 -439.13306 0.046791837 0.038050125 -0.13284594 0.23517132 -439.13306 0 694300 -439.13306 -439.13306 0.0003048681 -0.00066187862 -0.00021068985 0.0017871728 -439.13306 0 694400 -439.13306 -439.13306 0.00064681363 0.0010743507 -0.0031123158 0.003978406 -439.13306 0 694500 -439.13306 -439.13306 -2.1991339e-06 -8.8111514e-06 -1.2003851e-05 1.4217601e-05 -439.13306 0 694600 -439.13306 -439.13306 -1.1349739e-08 -2.8886138e-08 2.275153e-08 -2.7914609e-08 -439.13306 0 694700 -439.13306 -439.13306 -2.5013686e-08 -2.3011844e-08 -2.4847797e-08 -2.7181416e-08 -439.13306 0 694800 -439.13306 -439.13306 1.1754049e-09 2.450935e-09 3.8481107e-09 -2.7728311e-09 -439.13306 0 694872 -439.13306 -439.13306 -2.9941014e-09 -6.1995769e-09 1.8486692e-09 -4.6313966e-09 -439.13306 0 Loop time of 0.583747 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 = -439.128645288 -439.133063941 -439.133063941 Force two-norm initial, final = 1.33957 9.98391e-12 Force max component initial, final = 1.01726 7.63603e-12 Final line search alpha, max atom move = 1 7.63603e-12 Iterations, force evaluations = 1117 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43933 | 0.43933 | 0.43933 | 0.0 | 75.26 Neigh | 0.047956 | 0.047956 | 0.047956 | 0.0 | 8.22 Comm | 0.02413 | 0.02413 | 0.02413 | 0.0 | 4.13 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.04 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.18 Other | | 0.07102 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 694872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694872 -439.17009 -439.17009 -386.44194 -1005.1773 322.72163 -476.87012 -439.17009 0 694900 -439.17283 -439.17283 12.272358 11.512836 27.819548 -2.5153097 -439.17283 0 695000 -439.17314 -439.17314 12.479929 14.964491 16.93306 5.5422375 -439.17314 0 695100 -439.17315 -439.17315 0.27346397 0.16807098 -0.25511398 0.9074349 -439.17315 0 695200 -439.17316 -439.17316 -0.39520846 -0.62729266 -0.069407132 -0.48892557 -439.17316 0 695300 -439.17316 -439.17316 -0.42286924 -0.24319028 -0.37702956 -0.64838788 -439.17316 0 695400 -439.17316 -439.17316 -0.055024585 -0.015457519 0.020258695 -0.16987493 -439.17316 0 695500 -439.17316 -439.17316 -0.024174558 0.0027563446 -0.05260837 -0.02267165 -439.17316 0 695600 -439.17316 -439.17316 -0.0016929267 0.0062674644 -0.012295726 0.00094948152 -439.17316 0 695700 -439.17316 -439.17316 -0.00012992878 8.4685483e-05 -0.000602712 0.00012824018 -439.17316 0 695800 -439.17316 -439.17316 -6.8754067e-05 -3.3315741e-05 -7.9751505e-05 -9.3194955e-05 -439.17316 0 695898 -439.17316 -439.17316 -6.7201079e-08 -3.7777297e-08 1.0934395e-07 -2.7316989e-07 -439.17316 0 Loop time of 0.613141 on 1 procs for 1026 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 = -439.170094184 -439.173160055 -439.173160055 Force two-norm initial, final = 1.43441 4.13463e-10 Force max component initial, final = 1.23722 3.36189e-10 Final line search alpha, max atom move = 1 3.36189e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46198 | 0.46198 | 0.46198 | 0.0 | 75.35 Neigh | 0.068759 | 0.068759 | 0.068759 | 0.0 | 11.21 Comm | 0.020966 | 0.020966 | 0.020966 | 0.0 | 3.42 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.15 Other | | 0.06033 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 148 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 : 695898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695898 -439.19029 -439.19029 -140.77475 -788.73421 433.53115 -67.121189 -439.19029 0 695900 -439.19092 -439.19092 -181.69198 -250.62969 -103.39209 -191.05415 -439.19092 0 696000 -439.19168 -439.19168 2.9877862 4.0776451 1.9442461 2.9414675 -439.19168 0 696100 -439.19169 -439.19169 1.3864045 1.2722308 1.4643345 1.4226481 -439.19169 0 696200 -439.1917 -439.1917 0.72511542 0.94450299 0.95182762 0.27901566 -439.1917 0 696300 -439.1917 -439.1917 0.00042599053 0.012573919 -0.0069418852 -0.004354062 -439.1917 0 696400 -439.1917 -439.1917 0.000220884 0.00025590516 0.00020037172 0.00020637512 -439.1917 0 696500 -439.1917 -439.1917 -3.9059289e-07 -7.7804128e-07 -1.7754438e-07 -2.16193e-07 -439.1917 0 696600 -439.1917 -439.1917 1.1357767e-08 1.3157298e-08 -1.3928824e-09 2.2308887e-08 -439.1917 0 696700 -439.1917 -439.1917 -1.0062342e-09 -3.1554004e-09 1.4965452e-08 -1.4828754e-08 -439.1917 0 696800 -439.1917 -439.1917 1.3151145e-10 -7.6080968e-10 6.7358e-10 4.8176403e-10 -439.1917 0 696900 -439.1917 -439.1917 -9.0250687e-10 -1.1740305e-09 -7.889598e-11 -1.4545942e-09 -439.1917 0 696994 -439.1917 -439.1917 -1.9375407e-09 -2.8191483e-09 -5.5052631e-10 -2.4429476e-09 -439.1917 0 Loop time of 0.965906 on 1 procs for 1096 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 = -439.19029321 -439.191695305 -439.191695305 Force two-norm initial, final = 1.11508 4.73134e-12 Force max component initial, final = 0.970568 3.47195e-12 Final line search alpha, max atom move = 1 3.47195e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72895 | 0.72895 | 0.72895 | 0.0 | 75.47 Neigh | 0.083781 | 0.083781 | 0.083781 | 0.0 | 8.67 Comm | 0.040431 | 0.040431 | 0.040431 | 0.0 | 4.19 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.03 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.12 Other | | 0.1113 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 696994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696994 -439.18255 -439.18255 180.2118 -368.73663 540.26616 369.10586 -439.18255 0 697000 -439.18373 -439.18373 -623.53088 -227.06786 -854.09616 -789.42861 -439.18373 0 697100 -439.18438 -439.18438 -2.1415038 -2.5471732 -6.0763872 2.1990489 -439.18438 0 697200 -439.18439 -439.18439 0.7452251 0.85581091 0.80046189 0.5794025 -439.18439 0 697300 -439.18439 -439.18439 -1.6257739 -0.91952751 -2.3240643 -1.63373 -439.18439 0 697400 -439.18439 -439.18439 0.016880161 -0.036147965 0.12134852 -0.03456007 -439.18439 0 697500 -439.18439 -439.18439 0.031601278 0.0035336633 0.059332589 0.031937582 -439.18439 0 697600 -439.18439 -439.18439 0.00042030253 0.0015846513 -0.0014968825 0.0011731389 -439.18439 0 697700 -439.18439 -439.18439 -0.026371681 -0.026577924 -0.023956328 -0.028580791 -439.18439 0 697710 -439.18439 -439.18439 0.00090337544 0.00065888563 0.00082011787 0.0012311228 -439.18439 0 Loop time of 0.46991 on 1 procs for 716 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 = -439.182545628 -439.184393627 -439.184393627 Force two-norm initial, final = 0.936424 2.29763e-06 Force max component initial, final = 0.664769 1.51474e-06 Final line search alpha, max atom move = 1 1.51474e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3584 | 0.3584 | 0.3584 | 0.0 | 76.27 Neigh | 0.046349 | 0.046349 | 0.046349 | 0.0 | 9.86 Comm | 0.017064 | 0.017064 | 0.017064 | 0.0 | 3.63 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.06 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.16 Other | | 0.04709 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 697710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697710 -439.1528 -439.1528 436.41674 7.7638659 633.99974 667.4866 -439.1528 0 697800 -439.1565 -439.1565 12.693887 15.557144 -2.6419836 25.1665 -439.1565 0 697900 -439.15657 -439.15657 -2.0428633 1.2986812 -5.9989006 -1.4283705 -439.15657 0 698000 -439.15657 -439.15657 -0.34490986 3.7471408 -4.2765427 -0.50532769 -439.15657 0 698100 -439.15657 -439.15657 0.013330747 -0.074264049 0.23638804 -0.12213176 -439.15657 0 698200 -439.15657 -439.15657 0.0090154718 -0.048540928 -0.060203823 0.13579117 -439.15657 0 698300 -439.15657 -439.15657 -0.0011072487 0.0063736564 -0.0066015045 -0.003093898 -439.15657 0 698400 -439.15657 -439.15657 5.0017201e-05 -0.00010455606 0.00069016006 -0.0004355524 -439.15657 0 698500 -439.15657 -439.15657 7.0282023e-08 3.2924193e-07 1.0671145e-07 -2.2510731e-07 -439.15657 0 698600 -439.15657 -439.15657 9.0122658e-09 1.0220696e-09 1.282892e-08 1.3185808e-08 -439.15657 0 698679 -439.15657 -439.15657 1.4922925e-09 8.7517078e-10 1.0320208e-09 2.5696858e-09 -439.15657 0 Loop time of 0.446258 on 1 procs for 969 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 = -439.152800882 -439.156570844 -439.156570844 Force two-norm initial, final = 1.15697 3.72841e-12 Force max component initial, final = 0.821408 3.16242e-12 Final line search alpha, max atom move = 1 3.16242e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3346 | 0.3346 | 0.3346 | 0.0 | 74.98 Neigh | 0.034909 | 0.034909 | 0.034909 | 0.0 | 7.82 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 4.35 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.05 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.21 Other | | 0.05618 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 698679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698679 -439.11008 -439.11008 581.28686 221.537 694.25224 828.07133 -439.11008 0 698700 -439.11463 -439.11463 -30.736441 26.462026 -41.507425 -77.163924 -439.11463 0 698800 -439.11527 -439.11527 5.3568707 5.8433604 -6.1346814 16.361933 -439.11527 0 698900 -439.11531 -439.11531 3.9784172 6.2541459 4.3373201 1.3437857 -439.11531 0 699000 -439.11531 -439.11531 -0.7587685 -1.1384194 0.027040335 -1.1649264 -439.11531 0 699100 -439.11531 -439.11531 -0.025702782 -0.012236307 -0.027030368 -0.037841673 -439.11531 0 699200 -439.11531 -439.11531 0.0020113928 0.00086095147 0.0042102976 0.00096292921 -439.11531 0 699300 -439.11531 -439.11531 6.0038193e-06 -2.8667166e-05 3.8973595e-05 7.7050287e-06 -439.11531 0 699400 -439.11531 -439.11531 6.0037968e-07 -1.2429529e-05 8.9166627e-06 5.3140056e-06 -439.11531 0 699457 -439.11531 -439.11531 -8.8500729e-10 -1.567465e-08 2.7223496e-09 1.0297279e-08 -439.11531 0 Loop time of 0.363847 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 = -439.110081882 -439.11531 -439.11531 Force two-norm initial, final = 1.38539 3.13663e-11 Force max component initial, final = 1.01931 1.9307e-11 Final line search alpha, max atom move = 1 1.9307e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26392 | 0.26392 | 0.26392 | 0.0 | 72.53 Neigh | 0.04007 | 0.04007 | 0.04007 | 0.0 | 11.01 Comm | 0.016582 | 0.016582 | 0.016582 | 0.0 | 4.56 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.06 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.17 Other | | 0.04244 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 699457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699457 -439.06235 -439.06235 482.44257 137.75366 569.6745 739.89954 -439.06235 0 699500 -439.06628 -439.06628 12.939204 2.654832 15.447322 20.715457 -439.06628 0 699600 -439.06651 -439.06651 -45.523297 -53.566341 -48.966892 -34.03666 -439.06651 0 699700 -439.06653 -439.06653 -1.033002 -0.49650739 -1.404095 -1.1984036 -439.06653 0 699800 -439.06654 -439.06654 -0.69724368 -0.76469253 1.0975869 -2.4246254 -439.06654 0 699900 -439.06654 -439.06654 -0.01313788 -0.023354675 0.030775421 -0.046834385 -439.06654 0 699976 -439.06654 -439.06654 -0.0030215898 -0.0092301732 0.00045210239 -0.00028669854 -439.06654 0 Loop time of 0.302126 on 1 procs for 519 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 = -439.062352442 -439.066535935 -439.066535935 Force two-norm initial, final = 1.1871 1.75747e-05 Force max component initial, final = 0.911116 1.13723e-05 Final line search alpha, max atom move = 1 1.13723e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21742 | 0.21742 | 0.21742 | 0.0 | 71.96 Neigh | 0.039488 | 0.039488 | 0.039488 | 0.0 | 13.07 Comm | 0.014341 | 0.014341 | 0.014341 | 0.0 | 4.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.16 Other | | 0.03026 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 150 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 : 699976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699976 -439.01349 -439.01349 185.20608 -136.23963 242.70779 449.15007 -439.01349 0 700000 -439.01499 -439.01499 68.354995 135.16797 116.94978 -47.052765 -439.01499 0 700100 -439.01515 -439.01515 -0.60880037 -1.373439 -1.6016913 1.1487292 -439.01515 0 700200 -439.01517 -439.01517 2.3654173 -0.12730027 2.6950432 4.5285089 -439.01517 0 700300 -439.01517 -439.01517 -0.39322503 1.9710597 -2.4126938 -0.73804106 -439.01517 0 700400 -439.01517 -439.01517 0.06054383 0.12148375 -0.01018001 0.070327751 -439.01517 0 700500 -439.01517 -439.01517 0.045687952 0.039842409 0.057905266 0.039316182 -439.01517 0 700600 -439.01517 -439.01517 0.018959729 0.028098748 0.0027998078 0.025980632 -439.01517 0 700697 -439.01517 -439.01517 0.0006086429 0.009372606 0.0165858 -0.024132477 -439.01517 0 Loop time of 0.346592 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 = -439.013494288 -439.015172701 -439.015172701 Force two-norm initial, final = 0.667478 3.81082e-05 Force max component initial, final = 0.553267 2.97236e-05 Final line search alpha, max atom move = 1 2.97236e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24691 | 0.24691 | 0.24691 | 0.0 | 71.24 Neigh | 0.042235 | 0.042235 | 0.042235 | 0.0 | 12.19 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 4.57 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.05 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.17 Other | | 0.04083 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 700697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700697 -438.967 -438.967 -101.67028 -367.43064 -96.375741 158.79555 -438.967 0 700700 -438.9671 -438.9671 -48.513314 -46.68229 -21.342447 -77.515205 -438.9671 0 700800 -438.96732 -438.96732 -9.0855519 -7.8298239 -15.612378 -3.8144534 -438.96732 0 700900 -438.96733 -438.96733 -0.043306312 -0.83341702 0.29075378 0.4127443 -438.96733 0 701000 -438.96733 -438.96733 -1.6504651 -5.4517539 0.52297695 -0.022618193 -438.96733 0 701100 -438.96733 -438.96733 -0.031958931 -0.086388341 -0.12825375 0.1187653 -438.96733 0 701200 -438.96733 -438.96733 -0.00015573911 -0.00059181885 -0.00013493464 0.00025953615 -438.96733 0 701204 -438.96733 -438.96733 1.2589136e-05 0.00028306406 0.00094283234 -0.001188129 -438.96733 0 Loop time of 0.248154 on 1 procs for 507 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 = -438.967004203 -438.96733361 -438.96733361 Force two-norm initial, final = 0.510335 3.96211e-06 Force max component initial, final = 0.452666 1.46336e-06 Final line search alpha, max atom move = 1 1.46336e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18605 | 0.18605 | 0.18605 | 0.0 | 74.97 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 7.93 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 4.34 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.06 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.19 Other | | 0.03107 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 83 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 : 701204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701204 -438.92791 -438.92791 -209.54751 -409.6284 -243.24834 24.234225 -438.92791 0 701300 -438.92799 -438.92799 -0.36866153 -0.17825463 -0.60217122 -0.32555873 -438.92799 0 701400 -438.92799 -438.92799 -0.52025538 -0.35634136 -0.31712512 -0.88729964 -438.92799 0 701500 -438.92799 -438.92799 -0.17641315 -0.34647894 -0.073393477 -0.10936703 -438.92799 0 701600 -438.92799 -438.92799 -0.4424573 -0.35236226 -0.29891595 -0.6760937 -438.92799 0 701700 -438.92799 -438.92799 0.0024698699 0.076223364 0.023453085 -0.092266839 -438.92799 0 701800 -438.92799 -438.92799 -0.0134035 -0.022110281 -0.068177792 0.050077572 -438.92799 0 701900 -438.92799 -438.92799 -0.019186192 -0.018682011 -0.058535572 0.019659008 -438.92799 0 702000 -438.92799 -438.92799 -0.00056716844 -0.00052478641 -0.00030254608 -0.00087417284 -438.92799 0 702005 -438.92799 -438.92799 0.047158246 0.044397906 0.049932881 0.04714395 -438.92799 0 Loop time of 0.333204 on 1 procs for 801 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 = -438.927905336 -438.927992162 -438.927992162 Force two-norm initial, final = 0.58782 0.000100756 Force max component initial, final = 0.504627 6.15087e-05 Final line search alpha, max atom move = 1 6.15087e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27241 | 0.27241 | 0.27241 | 0.0 | 81.75 Neigh | 0.0030296 | 0.0030296 | 0.0030296 | 0.0 | 0.91 Comm | 0.013286 | 0.013286 | 0.013286 | 0.0 | 3.99 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.07 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.21 Other | | 0.04355 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 702005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702005 -438.89983 -438.89983 -153.67019 -289.31326 -199.1829 27.485573 -438.89983 0 702100 -438.89988 -438.89988 0.099304694 0.2119503 0.041251066 0.044712711 -438.89988 0 702200 -438.89988 -438.89988 0.10387056 0.18872145 -0.052422988 0.17531321 -438.89988 0 702300 -438.89988 -438.89988 0.048615522 0.10750651 -0.020544452 0.058884506 -438.89988 0 702400 -438.89988 -438.89988 0.0061444242 0.0049334483 0.0078220142 0.0056778101 -438.89988 0 702423 -438.89988 -438.89988 -0.011132161 0.0058722974 -0.021121807 -0.018146975 -438.89988 0 Loop time of 0.174431 on 1 procs for 418 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 = -438.899826631 -438.89987556 -438.89987556 Force two-norm initial, final = 0.434134 3.73248e-05 Force max component initial, final = 0.356364 2.60164e-05 Final line search alpha, max atom move = 1 2.60164e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1413 | 0.1413 | 0.1413 | 0.0 | 81.01 Neigh | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.74 Comm | 0.0072627 | 0.0072627 | 0.0072627 | 0.0 | 4.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.06 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.20 Other | | 0.02413 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 702423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702423 -438.88501 -438.88501 -67.215676 -139.65757 -103.43029 41.440835 -438.88501 0 702500 -438.88502 -438.88502 -0.17171747 -0.19868103 0.020068333 -0.33653972 -438.88502 0 702600 -438.88502 -438.88502 -0.14230999 -0.23589945 -0.17379462 -0.017235901 -438.88502 0 702700 -438.88502 -438.88502 -0.1435096 -0.072052131 -0.26456386 -0.093912805 -438.88502 0 702800 -438.88502 -438.88502 0.013465808 0.013874541 0.01525127 0.011271613 -438.88502 0 702900 -438.88502 -438.88502 3.1576748e-05 -0.00012819086 0.00015008429 7.2836818e-05 -438.88502 0 702944 -438.88502 -438.88502 1.9213229e-05 1.9811434e-05 2.2505757e-05 1.5322497e-05 -438.88502 0 Loop time of 0.283791 on 1 procs for 521 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 = -438.885007948 -438.885024587 -438.885024587 Force two-norm initial, final = 0.220143 4.32218e-08 Force max component initial, final = 0.172009 2.77194e-08 Final line search alpha, max atom move = 1 2.77194e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22524 | 0.22524 | 0.22524 | 0.0 | 79.37 Neigh | 0.0038612 | 0.0038612 | 0.0038612 | 0.0 | 1.36 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 3.69 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.04 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.18 Other | | 0.04359 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 702944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702944 -438.88463 -438.88463 7.0393528 -2.1206671 -1.8186412 25.057367 -438.88463 0 703000 -438.88463 -438.88463 -0.82044276 -2.4451929 0.43948678 -0.4556221 -438.88463 0 703089 -438.88463 -438.88463 0.027511548 0.061933919 0.00054243946 0.020058286 -438.88463 0 Loop time of 0.112959 on 1 procs for 145 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 = -438.884625921 -438.884627875 -438.884627875 Force two-norm initial, final = 0.031281 8.88492e-05 Force max component initial, final = 0.0308605 7.6278e-05 Final line search alpha, max atom move = 1 7.6278e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1007 | 0.1007 | 0.1007 | 0.0 | 89.14 Neigh | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 1.53 Comm | 0.0026078 | 0.0026078 | 0.0026078 | 0.0 | 2.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.12 Other | | 0.007754 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 703089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703089 -438.89868 -438.89868 82.61374 134.73156 99.702816 13.406841 -438.89868 0 703100 -438.89869 -438.89869 -0.60148073 -2.6277507 -0.8371304 1.6604389 -438.89869 0 703200 -438.89869 -438.89869 0.53576149 -0.0095395911 0.88413714 0.73268692 -438.89869 0 703300 -438.89869 -438.89869 -0.084378513 0.071862682 0.048657903 -0.37365612 -438.89869 0 703400 -438.89869 -438.89869 -0.0096834081 -0.23169966 0.14855378 0.054095659 -438.89869 0 703476 -438.89869 -438.89869 0.025937464 -0.0099742705 0.043320636 0.044466026 -438.89869 0 Loop time of 0.427705 on 1 procs for 387 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.898678935 -438.898688102 -438.898688102 Force two-norm initial, final = 0.207152 8.16475e-05 Force max component initial, final = 0.165935 5.47699e-05 Final line search alpha, max atom move = 1 5.47699e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36487 | 0.36487 | 0.36487 | 0.0 | 85.31 Neigh | 0.0043523 | 0.0043523 | 0.0043523 | 0.0 | 1.02 Comm | 0.022312 | 0.022312 | 0.022312 | 0.0 | 5.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.0356 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 703476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703476 -438.92598 -438.92598 168.54323 283.60461 196.20161 25.823482 -438.92598 0 703500 -438.92602 -438.92602 4.4484804 -1.3196333 6.265081 8.3999936 -438.92602 0 703600 -438.92602 -438.92602 -0.0024148798 0.035050744 -0.028902333 -0.013393051 -438.92602 0 703700 -438.92602 -438.92602 0.57660865 0.50303509 0.56936373 0.65742715 -438.92602 0 703800 -438.92602 -438.92602 0.0021763225 0.0040336083 0.0024940493 1.3100377e-06 -438.92602 0 703900 -438.92602 -438.92602 0.0001517114 0.0002147679 6.5057809e-05 0.00017530848 -438.92602 0 704000 -438.92602 -438.92602 1.427574e-07 -5.1574427e-07 6.2801998e-07 3.1599648e-07 -438.92602 0 704100 -438.92602 -438.92602 2.9046884e-07 1.6207076e-07 3.6735737e-07 3.4197839e-07 -438.92602 0 704200 -438.92602 -438.92602 2.6358829e-09 -5.1928629e-09 8.5796339e-10 1.2242548e-08 -438.92602 0 704289 -438.92602 -438.92602 -1.2180573e-08 -3.0036371e-08 -1.048526e-08 3.9799136e-09 -438.92602 0 Loop time of 0.48304 on 1 procs for 813 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 = -438.925975471 -438.926020029 -438.926020029 Force two-norm initial, final = 0.426166 3.96997e-11 Force max component initial, final = 0.349304 3.69924e-11 Final line search alpha, max atom move = 1 3.69924e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36746 | 0.36746 | 0.36746 | 0.0 | 76.07 Neigh | 0.036176 | 0.036176 | 0.036176 | 0.0 | 7.49 Comm | 0.017634 | 0.017634 | 0.017634 | 0.0 | 3.65 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.06 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.19 Other | | 0.0606 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 704289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704289 -438.96449 -438.96449 227.70991 406.37648 245.78506 30.968191 -438.96449 0 704300 -438.96457 -438.96457 -20.412197 -28.539067 -41.307289 8.6097646 -438.96457 0 704400 -438.96457 -438.96457 -0.39653747 -0.72386137 0.35769404 -0.82344509 -438.96457 0 704500 -438.96457 -438.96457 -0.17543221 -0.4486844 0.14140046 -0.21901268 -438.96457 0 704600 -438.96457 -438.96457 -0.20370287 -0.60329167 0.047573828 -0.055390779 -438.96457 0 704700 -438.96457 -438.96457 0.010882605 0.0079898057 0.0091981287 0.01545988 -438.96457 0 704800 -438.96457 -438.96457 1.9068426e-05 5.9963362e-05 2.6482511e-05 -2.9240594e-05 -438.96457 0 704900 -438.96457 -438.96457 9.8634408e-06 2.207388e-05 2.144898e-06 5.3715441e-06 -438.96457 0 705000 -438.96457 -438.96457 6.174733e-07 -5.2604184e-07 1.7921021e-06 5.8635961e-07 -438.96457 0 705033 -438.96457 -438.96457 -5.710932e-08 -8.7718632e-08 -8.0617679e-08 -2.9916492e-09 -438.96457 0 Loop time of 0.400029 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 = -438.964488962 -438.964574681 -438.964574681 Force two-norm initial, final = 0.586523 1.81698e-10 Force max component initial, final = 0.500567 1.08038e-10 Final line search alpha, max atom move = 1 1.08038e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32066 | 0.32066 | 0.32066 | 0.0 | 80.16 Neigh | 0.0051324 | 0.0051324 | 0.0051324 | 0.0 | 1.28 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 4.03 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.05 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.21 Other | | 0.05706 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 705033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705033 -439.01124 -439.01124 124.11435 358.81759 107.88929 -94.363817 -439.01124 0 705100 -439.01146 -439.01146 -0.11049515 -8.6862418 1.608172 6.7465843 -439.01146 0 705200 -439.01147 -439.01147 6.0054098 4.1678249 8.8707009 4.9777036 -439.01147 0 705300 -439.01147 -439.01147 0.52729945 0.79881187 0.31770528 0.46538119 -439.01147 0 705400 -439.01147 -439.01147 -0.077697256 0.10114261 -0.22600716 -0.10822722 -439.01147 0 705500 -439.01147 -439.01147 -0.00048814067 0.00010393194 -0.00057532681 -0.00099302715 -439.01147 0 705600 -439.01147 -439.01147 8.482803e-07 -4.8335462e-07 1.1527811e-06 1.8754144e-06 -439.01147 0 705700 -439.01147 -439.01147 -6.2422569e-09 3.0483804e-09 -3.0761889e-08 8.9867379e-09 -439.01147 0 705730 -439.01147 -439.01147 -5.1686858e-08 -4.9468431e-08 -5.1536492e-08 -5.4055651e-08 -439.01147 0 Loop time of 0.39064 on 1 procs for 697 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 = -439.011242482 -439.011472389 -439.011472389 Force two-norm initial, final = 0.478367 1.10658e-10 Force max component initial, final = 0.442045 6.66097e-11 Final line search alpha, max atom move = 1 6.66097e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29623 | 0.29623 | 0.29623 | 0.0 | 75.83 Neigh | 0.022625 | 0.022625 | 0.022625 | 0.0 | 5.79 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 4.52 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.05 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.21 Other | | 0.05311 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 705730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705730 -439.06005 -439.06005 -161.02609 105.6664 -220.55007 -368.1946 -439.06005 0 705800 -439.06126 -439.06126 -6.8988638 -3.5966669 -5.7505339 -11.34939 -439.06126 0 705900 -439.0613 -439.0613 -5.1933961 -6.3151829 -4.1829593 -5.0820461 -439.0613 0 706000 -439.0613 -439.0613 0.23003656 0.31909152 0.73740035 -0.36638218 -439.0613 0 706100 -439.0613 -439.0613 0.25034283 0.17972234 0.22593392 0.34537223 -439.0613 0 706200 -439.0613 -439.0613 0.027095129 0.0099707526 0.016726663 0.054587971 -439.0613 0 706300 -439.0613 -439.0613 0.1133332 0.057339022 0.010274303 0.27238626 -439.0613 0 706400 -439.0613 -439.0613 0.24037483 0.25726561 0.22357801 0.24028087 -439.0613 0 706500 -439.0613 -439.0613 -0.0088185188 0.026077409 -0.012922345 -0.039610621 -439.0613 0 706600 -439.0613 -439.0613 -0.0001818945 0.00035499065 -0.00025422715 -0.000646447 -439.0613 0 706663 -439.0613 -439.0613 0.00054142165 0.00051502221 0.00073022747 0.00037901527 -439.0613 0 Loop time of 0.52454 on 1 procs for 933 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 = -439.060047741 -439.061302416 -439.061302416 Force two-norm initial, final = 0.559723 1.21355e-06 Force max component initial, final = 0.453628 8.99724e-07 Final line search alpha, max atom move = 1 8.99724e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39598 | 0.39598 | 0.39598 | 0.0 | 75.49 Neigh | 0.03058 | 0.03058 | 0.03058 | 0.0 | 5.83 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 4.53 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.07 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.23 Other | | 0.07266 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 706663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706663 -439.10406 -439.10406 -457.32317 -176.70082 -556.13544 -639.13324 -439.10406 0 706700 -439.10714 -439.10714 13.718068 -3.1409533 16.149155 28.146002 -439.10714 0 706800 -439.10734 -439.10734 -29.196738 -21.858318 -35.220824 -30.511074 -439.10734 0 706900 -439.10736 -439.10736 -1.7232428 -2.0362144 -2.821987 -0.31152688 -439.10736 0 707000 -439.10736 -439.10736 0.10789118 0.28235922 0.018960118 0.022354209 -439.10736 0 707100 -439.10736 -439.10736 -0.22496081 -0.0055557873 -0.38376522 -0.28556144 -439.10736 0 707200 -439.10736 -439.10736 0.27183379 0.34283904 0.46614602 0.0065163078 -439.10736 0 707300 -439.10736 -439.10736 0.076200821 0.00052311342 0.096301366 0.13177798 -439.10736 0 707400 -439.10736 -439.10736 -0.031437472 -0.025811357 -0.030229534 -0.038271526 -439.10736 0 707500 -439.10736 -439.10736 -0.015030973 -0.018067873 -0.0085115727 -0.018513474 -439.10736 0 707600 -439.10736 -439.10736 -0.0018447233 0.00041853858 -0.0056576807 -0.00029502764 -439.10736 0 707700 -439.10736 -439.10736 -0.00031456515 -0.0014705195 -0.00061039036 0.0011372144 -439.10736 0 707800 -439.10736 -439.10736 -3.9247336e-07 -8.8332334e-07 1.0741527e-07 -4.0151201e-07 -439.10736 0 707900 -439.10736 -439.10736 3.4231665e-08 4.1260665e-08 3.2332328e-08 2.9102001e-08 -439.10736 0 707966 -439.10736 -439.10736 1.0411451e-09 -2.8507316e-10 -6.5710278e-10 4.0656111e-09 -439.10736 0 Loop time of 0.753004 on 1 procs for 1303 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 = -439.104056565 -439.107361374 -439.107361374 Force two-norm initial, final = 1.08693 5.23773e-12 Force max component initial, final = 0.787347 5.00763e-12 Final line search alpha, max atom move = 1 5.00763e-12 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57163 | 0.57163 | 0.57163 | 0.0 | 75.91 Neigh | 0.044295 | 0.044295 | 0.044295 | 0.0 | 5.88 Comm | 0.031142 | 0.031142 | 0.031142 | 0.0 | 4.14 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.06 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.19 Other | | 0.104 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 148 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 : 707966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707966 -439.1408 -439.1408 -551.09781 -242.7009 -690.76709 -719.82543 -439.1408 0 708000 -439.14471 -439.14471 -46.761891 -50.10529 -14.85957 -75.320813 -439.14471 0 708100 -439.14494 -439.14494 -3.0972518 -0.87748195 -3.5424698 -4.8718038 -439.14494 0 708200 -439.14496 -439.14496 1.8973478 2.3441244 1.0500329 2.2978861 -439.14496 0 708300 -439.14496 -439.14496 1.0913054 2.1363982 1.032437 0.10508093 -439.14496 0 708400 -439.14496 -439.14496 -0.052213622 -0.080026113 -0.059200419 -0.017414333 -439.14496 0 708500 -439.14496 -439.14496 -0.023891308 0.022602218 -0.0050353261 -0.089240815 -439.14496 0 708600 -439.14496 -439.14496 -0.0093973037 -0.0030827054 -0.030635359 0.0055261529 -439.14496 0 708700 -439.14496 -439.14496 0.019563495 0.0058940914 0.025901948 0.026894444 -439.14496 0 708800 -439.14496 -439.14496 -0.00031228469 -0.00037287554 -0.00048547926 -7.8499259e-05 -439.14496 0 708900 -439.14496 -439.14496 -3.841082e-05 2.0436473e-05 -2.2330642e-05 -0.00011333829 -439.14496 0 709000 -439.14496 -439.14496 1.4683016e-05 5.0609236e-05 -1.1700164e-06 -5.3901724e-06 -439.14496 0 709019 -439.14496 -439.14496 -1.0495923e-05 -1.3680461e-05 -1.2168439e-05 -5.638869e-06 -439.14496 0 Loop time of 0.67108 on 1 procs for 1053 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 = -439.140803028 -439.144960725 -439.144960725 Force two-norm initial, final = 1.28653 2.72951e-08 Force max component initial, final = 0.886493 1.68388e-08 Final line search alpha, max atom move = 1 1.68388e-08 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4935 | 0.4935 | 0.4935 | 0.0 | 73.54 Neigh | 0.04302 | 0.04302 | 0.04302 | 0.0 | 6.41 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 3.94 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.07 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.19 Other | | 0.1064 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 150 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 : 709019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709019 -439.16665 -439.16665 -413.63279 -15.832095 -637.17185 -587.89442 -439.16665 0 709100 -439.16956 -439.16956 10.618413 -11.280258 8.1672681 34.968231 -439.16956 0 709200 -439.16961 -439.16961 -6.1858193 -6.2084764 -5.2657699 -7.0832116 -439.16961 0 709300 -439.16961 -439.16961 0.30721228 0.28753734 0.47113421 0.16296529 -439.16961 0 709400 -439.16961 -439.16961 -0.15675896 -0.032493437 -0.32338428 -0.11439915 -439.16961 0 709500 -439.16961 -439.16961 -0.0055537034 -0.0049008356 -0.0070226803 -0.0047375943 -439.16961 0 709531 -439.16961 -439.16961 0.00091788998 0.0019456899 -0.00061326322 0.0014212433 -439.16961 0 Loop time of 0.318199 on 1 procs for 512 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 = -439.166648708 -439.169614693 -439.169614693 Force two-norm initial, final = 1.08551 6.03414e-06 Force max component initial, final = 0.784431 2.39387e-06 Final line search alpha, max atom move = 1 2.39387e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23108 | 0.23108 | 0.23108 | 0.0 | 72.62 Neigh | 0.031177 | 0.031177 | 0.031177 | 0.0 | 9.80 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 4.74 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.06 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.17 Other | | 0.04011 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 104 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 : 709531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709531 -439.17423 -439.17423 -183.21659 354.73395 -548.88671 -355.497 -439.17423 0 709600 -439.17568 -439.17568 3.0455113 12.458165 -24.623923 21.302292 -439.17568 0 709700 -439.17571 -439.17571 3.8188094 1.9914026 7.9692526 1.4957728 -439.17571 0 709800 -439.17572 -439.17572 -0.16643582 -0.40872266 0.33452853 -0.42511334 -439.17572 0 709900 -439.17572 -439.17572 0.048626704 0.22401681 -0.11092879 0.032792089 -439.17572 0 710000 -439.17572 -439.17572 0.00849658 0.020141219 -0.02553193 0.03088045 -439.17572 0 710100 -439.17572 -439.17572 0.0230911 0.043354127 0.028467037 -0.0025478647 -439.17572 0 710200 -439.17572 -439.17572 0.020083865 0.020373741 0.00010087898 0.039776976 -439.17572 0 710216 -439.17572 -439.17572 0.0069376587 0.0070774937 0.023196741 -0.0094612588 -439.17572 0 Loop time of 0.536976 on 1 procs for 685 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 = -439.174231857 -439.175718171 -439.175718171 Force two-norm initial, final = 0.924093 3.25587e-05 Force max component initial, final = 0.675568 2.85645e-05 Final line search alpha, max atom move = 1 2.85645e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43068 | 0.43068 | 0.43068 | 0.0 | 80.20 Neigh | 0.034993 | 0.034993 | 0.034993 | 0.0 | 6.52 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 3.43 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.06 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.15 Other | | 0.05175 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 111 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 : 710216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710216 -439.15821 -439.15821 108.39627 775.29396 -441.40474 -8.7004105 -439.15821 0 710300 -439.15931 -439.15931 -5.3856366 1.2857617 -12.438497 -5.004174 -439.15931 0 710400 -439.15931 -439.15931 3.613636 4.4348338 2.651774 3.7543001 -439.15931 0 710500 -439.15932 -439.15932 7.2511344 3.0715886 7.6579023 11.023912 -439.15932 0 710600 -439.15932 -439.15932 0.00014476724 9.2145835e-06 -0.0025047057 0.0029297928 -439.15932 0 710700 -439.15932 -439.15932 6.5182589e-05 0.00010442503 0.00028253641 -0.00019141367 -439.15932 0 710800 -439.15932 -439.15932 -6.488732e-05 -6.3017908e-05 -8.9002703e-05 -4.2641347e-05 -439.15932 0 710900 -439.15932 -439.15932 1.7559783e-06 1.6209528e-06 3.0335829e-06 6.133992e-07 -439.15932 0 711000 -439.15932 -439.15932 -2.9487557e-09 -3.4008187e-09 -6.177928e-10 -4.8276557e-09 -439.15932 0 Loop time of 0.450433 on 1 procs for 784 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 = -439.158214646 -439.159322568 -439.159322568 Force two-norm initial, final = 1.10086 1.6804e-11 Force max component initial, final = 0.954116 5.94219e-12 Final line search alpha, max atom move = 1 5.94219e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33799 | 0.33799 | 0.33799 | 0.0 | 75.04 Neigh | 0.020979 | 0.020979 | 0.020979 | 0.0 | 4.66 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 4.22 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.05 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.22 Other | | 0.0712 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 711000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711000 -439.12147 -439.12147 332.11777 963.10054 -329.39603 362.6488 -439.12147 0 711100 -439.12388 -439.12388 -2.2252298 -1.5336091 -1.3230139 -3.8190663 -439.12388 0 711200 -439.1239 -439.1239 4.0173279 8.931595 2.7479151 0.37247353 -439.1239 0 711300 -439.1239 -439.1239 -1.347086 -0.79781153 -0.90351137 -2.3399352 -439.1239 0 711400 -439.1239 -439.1239 -0.11262871 -0.099434277 -0.13795252 -0.10049933 -439.1239 0 711500 -439.1239 -439.1239 0.033125382 0.030181017 0.049519147 0.019675981 -439.1239 0 711600 -439.1239 -439.1239 0.015970313 0.013202266 0.01512265 0.019586023 -439.1239 0 711700 -439.1239 -439.1239 0.041524916 -0.028093552 0.05350069 0.09916761 -439.1239 0 711800 -439.1239 -439.1239 -0.0010658764 -0.0048590126 0.013027911 -0.011366528 -439.1239 0 711900 -439.1239 -439.1239 -4.8992352e-06 -7.3309422e-06 -5.4181502e-06 -1.9486133e-06 -439.1239 0 712000 -439.1239 -439.1239 -1.0997021e-06 -2.2704622e-07 -2.44881e-06 -6.2324998e-07 -439.1239 0 712100 -439.1239 -439.1239 -3.090496e-08 -1.1081643e-08 9.1541568e-09 -9.0787394e-08 -439.1239 0 712192 -439.1239 -439.1239 9.3418544e-10 7.8588617e-10 9.1705102e-11 1.924965e-09 -439.1239 0 Loop time of 0.697877 on 1 procs for 1192 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 = -439.121467013 -439.12390265 -439.12390265 Force two-norm initial, final = 1.33847 3.83765e-12 Force max component initial, final = 1.18532 2.36965e-12 Final line search alpha, max atom move = 1 2.36965e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55219 | 0.55219 | 0.55219 | 0.0 | 79.12 Neigh | 0.028553 | 0.028553 | 0.028553 | 0.0 | 4.09 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 3.97 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.04 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.18 Other | | 0.08783 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 98 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 : 712192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712192 -439.07841 -439.07841 386.44033 809.99418 -234.59475 583.92155 -439.07841 0 712200 -439.081 -439.081 470.7592 283.93795 1017.0977 111.24199 -439.081 0 712300 -439.08205 -439.08205 -1.0007764 -0.50953133 -1.1980214 -1.2947766 -439.08205 0 712400 -439.08207 -439.08207 3.4043649 4.7044053 3.2193274 2.289362 -439.08207 0 712500 -439.08207 -439.08207 -0.1431749 0.22794493 0.11004209 -0.76751173 -439.08207 0 712600 -439.08208 -439.08208 -0.059563636 -0.020779237 0.40454116 -0.56245283 -439.08208 0 712700 -439.08208 -439.08208 0.0016359363 0.001710432 0.0017749699 0.001422407 -439.08208 0 712800 -439.08208 -439.08208 2.6670747e-06 3.7904986e-06 1.4171459e-06 2.7935796e-06 -439.08208 0 712899 -439.08208 -439.08208 2.0545651e-08 2.0231018e-08 1.8479839e-08 2.2926098e-08 -439.08208 0 Loop time of 0.562484 on 1 procs for 707 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 = -439.078411004 -439.082075575 -439.082075575 Force two-norm initial, final = 1.27944 4.73778e-11 Force max component initial, final = 0.997106 2.82268e-11 Final line search alpha, max atom move = 1 2.82268e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42015 | 0.42015 | 0.42015 | 0.0 | 74.69 Neigh | 0.065621 | 0.065621 | 0.065621 | 0.0 | 11.67 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 3.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.15 Other | | 0.0556 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 712899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712899 -439.03819 -439.03819 196.33002 226.6716 -154.51753 516.836 -439.03819 0 712900 -439.03828 -439.03828 -293.28589 -243.19348 -485.41828 -151.2459 -439.03828 0 713000 -439.04052 -439.04052 -9.5757908 3.4722974 -8.4895128 -23.710157 -439.04052 0 713100 -439.04054 -439.04054 1.4076703 0.97904588 0.878028 2.3659371 -439.04054 0 713200 -439.04054 -439.04054 -0.11138663 -0.19964522 -0.22115501 0.086640321 -439.04054 0 713300 -439.04054 -439.04054 -0.36473731 -0.079680986 -1.1424437 0.12791278 -439.04054 0 713400 -439.04054 -439.04054 -0.0044384574 -0.0088849032 -0.0040080039 -0.00042246505 -439.04054 0 713500 -439.04054 -439.04054 0.00087993379 0.0016559628 0.00066559996 0.00031823867 -439.04054 0 713600 -439.04054 -439.04054 -3.426632e-05 6.4629377e-05 -0.00015955268 -7.87566e-06 -439.04054 0 713683 -439.04054 -439.04054 -3.7923436e-07 -7.6529471e-07 -6.0004103e-07 2.2763267e-07 -439.04054 0 Loop time of 0.515589 on 1 procs for 784 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 = -439.038185472 -439.040541899 -439.040541899 Force two-norm initial, final = 0.742028 1.23252e-09 Force max component initial, final = 0.636408 9.42312e-10 Final line search alpha, max atom move = 1 9.42312e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39836 | 0.39836 | 0.39836 | 0.0 | 77.26 Neigh | 0.040662 | 0.040662 | 0.040662 | 0.0 | 7.89 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 3.80 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.04 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.17 Other | | 0.05594 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 146 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 : 713683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713683 -438.98293 -438.98293 5.1473998 -381.2946 -61.410895 458.14769 -438.98293 0 713700 -438.98409 -438.98409 -25.110576 -60.16912 -162.25124 147.08863 -438.98409 0 713800 -438.98439 -438.98439 -2.0467355 -1.6161853 -1.4558534 -3.0681676 -438.98439 0 713900 -438.98441 -438.98441 -3.9645196 0.33327298 -4.1264889 -8.1003428 -438.98441 0 714000 -438.98441 -438.98441 0.060517491 0.072212737 0.075502915 0.033836821 -438.98441 0 714100 -438.98441 -438.98441 -0.013446713 -0.004209791 -0.014942792 -0.021187556 -438.98441 0 714189 -438.98441 -438.98441 0.00019274979 0.00025436155 0.00011589191 0.0002079959 -438.98441 0 Loop time of 0.337614 on 1 procs for 506 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 = -438.982929756 -438.984411152 -438.984411152 Force two-norm initial, final = 0.751623 4.71074e-07 Force max component initial, final = 0.564224 3.13396e-07 Final line search alpha, max atom move = 1 3.13396e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23617 | 0.23617 | 0.23617 | 0.0 | 69.95 Neigh | 0.045123 | 0.045123 | 0.045123 | 0.0 | 13.37 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 4.58 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.06 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.17 Other | | 0.0401 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 150 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 : 714189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714189 -438.89816 -438.89816 -38.586639 -639.92031 -14.955122 539.11551 -438.89816 0 714200 -438.89983 -438.89983 -51.658075 -52.581578 4.2276265 -106.62027 -438.89983 0 714300 -438.90019 -438.90019 -1.1665002 -14.393881 12.710643 -1.8162624 -438.90019 0 714400 -438.9002 -438.9002 0.23856405 0.28061832 0.029742753 0.40533107 -438.9002 0 714500 -438.9002 -438.9002 0.58147785 0.53647742 0.690782 0.51717412 -438.9002 0 714600 -438.9002 -438.9002 -0.21548814 -0.66970958 0.41007184 -0.38682667 -438.9002 0 714700 -438.9002 -438.9002 -0.33859705 -0.15058767 -0.58562956 -0.27957392 -438.9002 0 714800 -438.9002 -438.9002 -0.019333003 -0.0045803845 -0.028517071 -0.024901553 -438.9002 0 714900 -438.9002 -438.9002 -0.0056236704 -0.0081041635 -0.010722316 0.0019554682 -438.9002 0 715000 -438.9002 -438.9002 -0.0046774467 -0.0053371213 -0.0048199477 -0.0038752711 -438.9002 0 715100 -438.9002 -438.9002 -4.245848e-06 -4.0551957e-06 -2.9574265e-06 -5.7249218e-06 -438.9002 0 715200 -438.9002 -438.9002 1.6731185e-08 3.3375861e-08 1.8717539e-08 -1.8998445e-09 -438.9002 0 715300 -438.9002 -438.9002 9.0900836e-10 4.9687749e-09 4.0136332e-09 -6.255383e-09 -438.9002 0 715400 -438.9002 -438.9002 -7.2881716e-09 -5.4953174e-09 -8.8258898e-09 -7.5433078e-09 -438.9002 0 715453 -438.9002 -438.9002 1.6752628e-09 3.1675685e-09 5.2985253e-10 1.3283673e-09 -438.9002 0 Loop time of 0.753973 on 1 procs for 1264 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 = -438.898157975 -438.900200656 -438.900200656 Force two-norm initial, final = 1.04319 5.63313e-12 Force max component initial, final = 0.788079 3.90362e-12 Final line search alpha, max atom move = 1 3.90362e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57722 | 0.57722 | 0.57722 | 0.0 | 76.56 Neigh | 0.038263 | 0.038263 | 0.038263 | 0.0 | 5.07 Comm | 0.029804 | 0.029804 | 0.029804 | 0.0 | 3.95 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.06 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.18 Other | | 0.1069 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 126 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 : 715453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715453 -438.79561 -438.79561 -59.212403 -724.59415 -48.243429 595.20037 -438.79561 0 715500 -438.7978 -438.7978 27.060631 40.499411 -29.363948 70.04643 -438.7978 0 715600 -438.79789 -438.79789 -2.0798342 -1.3674557 -0.14537795 -4.7266688 -438.79789 0 715700 -438.79791 -438.79791 0.90411508 2.0840727 1.1021029 -0.4738303 -438.79791 0 715800 -438.79791 -438.79791 -1.3530325 -2.0050736 -0.49648393 -1.5575398 -438.79791 0 715900 -438.79791 -438.79791 0.008728819 0.02325614 0.033215803 -0.030285486 -438.79791 0 716000 -438.79791 -438.79791 0.039905065 0.0048274067 0.087157718 0.027730071 -438.79791 0 716100 -438.79791 -438.79791 0.029233908 0.028731739 -0.010410746 0.069380731 -438.79791 0 716200 -438.79791 -438.79791 -0.0011502577 0.001779841 0.00043034331 -0.0056609575 -438.79791 0 716300 -438.79791 -438.79791 -3.2572846e-08 -5.23148e-07 -9.2830565e-07 1.3537351e-06 -438.79791 0 716400 -438.79791 -438.79791 -8.5926425e-08 -1.3305967e-07 -7.0753039e-08 -5.3966571e-08 -438.79791 0 716414 -438.79791 -438.79791 -1.1389387e-08 -7.1190614e-08 -2.1892206e-09 3.9211675e-08 -438.79791 0 Loop time of 0.613613 on 1 procs for 961 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 = -438.795611142 -438.797909396 -438.797909396 Force two-norm initial, final = 1.16853 1.00995e-10 Force max component initial, final = 0.892336 8.77348e-11 Final line search alpha, max atom move = 1 8.77348e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44175 | 0.44175 | 0.44175 | 0.0 | 71.99 Neigh | 0.061244 | 0.061244 | 0.061244 | 0.0 | 9.98 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 4.11 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.05 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.19 Other | | 0.08396 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 716414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716414 -438.76876 -438.76876 -2.676002 -4.9010629 -191.75949 188.63254 -438.76876 0 716500 -438.76896 -438.76896 -1.3337862 -1.1419432 4.8707486 -7.730164 -438.76896 0 716600 -438.76897 -438.76897 -0.76900855 0.017777785 -0.93900883 -1.3857946 -438.76897 0 716700 -438.76897 -438.76897 0.0053984748 0.0047074572 0.0046661165 0.0068218506 -438.76897 0 716800 -438.76897 -438.76897 0.00028919389 0.0004774535 0.0011266094 -0.00073648127 -438.76897 0 716900 -438.76897 -438.76897 6.2181226e-10 2.7934855e-10 6.9331735e-09 -5.3470853e-09 -438.76897 0 716919 -438.76897 -438.76897 5.2291658e-08 6.3647014e-08 5.2427543e-08 4.0800417e-08 -438.76897 0 Loop time of 0.46269 on 1 procs for 505 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 = -438.768759251 -438.768966196 -438.768966196 Force two-norm initial, final = 0.335158 1.18629e-10 Force max component initial, final = 0.236147 7.83768e-11 Final line search alpha, max atom move = 1 7.83768e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37084 | 0.37084 | 0.37084 | 0.0 | 80.15 Neigh | 0.019535 | 0.019535 | 0.019535 | 0.0 | 4.22 Comm | 0.011839 | 0.011839 | 0.011839 | 0.0 | 2.56 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.11 Other | | 0.05981 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 716919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716919 -438.66455 -438.66455 -43.737761 -739.03325 -36.867991 644.68795 -438.66455 0 717000 -438.66695 -438.66695 -1.1072544 -3.0692365 -2.9928334 2.7403068 -438.66695 0 717100 -438.66698 -438.66698 -1.1620461 -4.2522292 3.9826124 -3.2165216 -438.66698 0 717200 -438.66698 -438.66698 -0.09827822 -0.057337531 0.062885143 -0.30038227 -438.66698 0 717300 -438.66698 -438.66698 0.022825239 0.14187877 -0.24550289 0.17209984 -438.66698 0 717400 -438.66698 -438.66698 -1.8085429e-06 -2.3192412e-05 2.0860195e-05 -3.0934111e-06 -438.66698 0 717500 -438.66698 -438.66698 -1.4735392e-08 6.96322e-08 -1.5368276e-07 3.9844382e-08 -438.66698 0 717552 -438.66698 -438.66698 -2.6581735e-08 1.1380473e-07 1.6961533e-07 -3.6316527e-07 -438.66698 0 Loop time of 0.685223 on 1 procs for 633 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 = -438.664548656 -438.666979378 -438.666979378 Force two-norm initial, final = 1.22144 5.14524e-10 Force max component initial, final = 0.910109 4.47006e-10 Final line search alpha, max atom move = 1 4.47006e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55031 | 0.55031 | 0.55031 | 0.0 | 80.31 Neigh | 0.061487 | 0.061487 | 0.061487 | 0.0 | 8.97 Comm | 0.0317 | 0.0317 | 0.0317 | 0.0 | 4.63 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.04087 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 717552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717552 -438.57813 -438.57813 65.248253 -508.32682 -11.560123 715.6317 -438.57813 0 717600 -438.58061 -438.58061 2.9337648 6.8734303 21.220224 -19.29236 -438.58061 0 717700 -438.58072 -438.58072 -19.917539 -5.7184209 -49.805513 -4.2286817 -438.58072 0 717800 -438.58074 -438.58074 -0.17261336 0.20648906 -0.29732207 -0.42700707 -438.58074 0 717900 -438.58074 -438.58074 -0.21357725 -0.19775551 -0.18521958 -0.25775667 -438.58074 0 718000 -438.58074 -438.58074 -0.06739086 -0.12616393 -0.20911744 0.13310879 -438.58074 0 718100 -438.58074 -438.58074 -0.0017973833 -0.046790615 0.061590872 -0.020192406 -438.58074 0 718200 -438.58074 -438.58074 0.001057802 0.037541156 -0.040889086 0.0065213357 -438.58074 0 718300 -438.58074 -438.58074 0.0015420531 0.0023924077 0.00093623225 0.0012975192 -438.58074 0 718400 -438.58074 -438.58074 6.2614555e-05 7.9179049e-05 5.1917441e-05 5.6747176e-05 -438.58074 0 718500 -438.58074 -438.58074 9.0864839e-09 4.4376445e-07 -1.8319077e-08 -3.9818592e-07 -438.58074 0 718600 -438.58074 -438.58074 2.9671066e-09 9.9041824e-09 -3.3018038e-09 2.2989411e-09 -438.58074 0 718690 -438.58074 -438.58074 1.4113051e-09 9.3084169e-10 1.0059254e-09 2.2971482e-09 -438.58074 0 Loop time of 1.15912 on 1 procs for 1138 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 = -438.578134832 -438.580738237 -438.580738237 Force two-norm initial, final = 1.09886 3.69468e-12 Force max component initial, final = 0.88129 2.82783e-12 Final line search alpha, max atom move = 1 2.82783e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86677 | 0.86677 | 0.86677 | 0.0 | 74.78 Neigh | 0.044583 | 0.044583 | 0.044583 | 0.0 | 3.85 Comm | 0.078563 | 0.078563 | 0.078563 | 0.0 | 6.78 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.03 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.10 Other | | 0.1677 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 117 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 : 718690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718690 -438.50852 -438.50852 134.84305 -332.70066 14.272597 722.95723 -438.50852 0 718700 -438.51035 -438.51035 -59.059927 -59.282706 -102.9399 -14.957174 -438.51035 0 718800 -438.51098 -438.51098 -5.6865872 -5.278046 -1.2804241 -10.501291 -438.51098 0 718900 -438.51101 -438.51101 0.82687206 -0.58255504 -0.40221184 3.4653831 -438.51101 0 719000 -438.51101 -438.51101 0.60787636 0.29184177 0.88932601 0.64246131 -438.51101 0 719100 -438.51101 -438.51101 -0.29245431 -0.034354403 -0.24441429 -0.59859424 -438.51101 0 719159 -438.51101 -438.51101 0.03136113 0.0049765938 0.11519649 -0.02608969 -438.51101 0 Loop time of 0.371112 on 1 procs for 469 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 = -438.508517184 -438.511006425 -438.511006425 Force two-norm initial, final = 1.00076 0.000150093 Force max component initial, final = 0.89037 0.000141873 Final line search alpha, max atom move = 1 0.000141873 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21866 | 0.21866 | 0.21866 | 0.0 | 58.92 Neigh | 0.093413 | 0.093413 | 0.093413 | 0.0 | 25.17 Comm | 0.01091 | 0.01091 | 0.01091 | 0.0 | 2.94 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.05 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.11 Other | | 0.04752 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 719159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719159 -438.45453 -438.45453 171.47869 -197.37292 29.874382 681.93461 -438.45453 0 719200 -438.45656 -438.45656 10.227973 5.7982328 11.970799 12.914886 -438.45656 0 719300 -438.45666 -438.45666 -1.3607028 -1.5282668 -4.4940273 1.9401859 -438.45666 0 719400 -438.45668 -438.45668 -5.1910244 -3.0899181 2.6115797 -15.094735 -438.45668 0 719500 -438.45668 -438.45668 0.015291496 0.012952767 0.013975984 0.018945737 -438.45668 0 719600 -438.45668 -438.45668 0.017007009 0.01163951 0.01773755 0.021643966 -438.45668 0 719700 -438.45668 -438.45668 0.00056193864 -1.5116009e-05 0.0011318191 0.00056911286 -438.45668 0 719800 -438.45668 -438.45668 3.4148179e-05 0.00015276996 5.8734906e-06 -5.6198913e-05 -438.45668 0 719900 -438.45668 -438.45668 -2.2305987e-07 -2.1563076e-08 -3.5959418e-07 -2.8802235e-07 -438.45668 0 720000 -438.45668 -438.45668 -2.8651886e-08 -1.7330961e-08 1.9636867e-08 -8.8261565e-08 -438.45668 0 720016 -438.45668 -438.45668 -5.0495095e-09 -1.1943067e-08 3.0716615e-09 -6.2771228e-09 -438.45668 0 Loop time of 0.549202 on 1 procs for 857 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 = -438.454530996 -438.456681148 -438.456681148 Force two-norm initial, final = 0.896014 1.98476e-11 Force max component initial, final = 0.839937 1.47156e-11 Final line search alpha, max atom move = 1 1.47156e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42191 | 0.42191 | 0.42191 | 0.0 | 76.82 Neigh | 0.036041 | 0.036041 | 0.036041 | 0.0 | 6.56 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 3.60 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.05 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.15 Other | | 0.07036 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 720016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720016 -438.41539 -438.41539 165.35446 -112.51581 31.687913 576.89126 -438.41539 0 720100 -438.41688 -438.41688 20.239138 10.38042 15.080832 35.256161 -438.41688 0 720200 -438.41693 -438.41693 -0.35075418 -0.3402866 -0.4463234 -0.26565252 -438.41693 0 720300 -438.41693 -438.41693 0.012393952 0.1798753 -0.056901918 -0.085791525 -438.41693 0 720400 -438.41693 -438.41693 -0.3907756 -0.51325652 -0.31989718 -0.33917308 -438.41693 0 720500 -438.41693 -438.41693 -0.028382594 -0.083735706 -0.0052736866 0.0038616089 -438.41693 0 720600 -438.41693 -438.41693 -0.180514 -0.094608236 -0.22015207 -0.2267817 -438.41693 0 720638 -438.41693 -438.41693 -0.025976525 -0.05556346 -0.0093358871 -0.013030228 -438.41693 0 Loop time of 0.357336 on 1 procs for 622 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 = -438.415389639 -438.416929675 -438.416929675 Force two-norm initial, final = 0.743547 0.000117704 Force max component initial, final = 0.710642 6.84642e-05 Final line search alpha, max atom move = 1 6.84642e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25233 | 0.25233 | 0.25233 | 0.0 | 70.61 Neigh | 0.041008 | 0.041008 | 0.041008 | 0.0 | 11.48 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 6.38 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.06 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.18 Other | | 0.04036 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 720638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720638 -438.3898 -438.3898 126.48763 -67.179663 24.233161 422.40939 -438.3898 0 720700 -438.39059 -438.39059 -31.692413 -27.358929 -20.484401 -47.233909 -438.39059 0 720800 -438.39062 -438.39062 0.76873338 0.8264406 0.92334201 0.55641752 -438.39062 0 720900 -438.39063 -438.39063 -0.77956182 -0.76876265 -0.71938224 -0.85054057 -438.39063 0 721000 -438.39063 -438.39063 -0.27562325 -0.19668465 -0.56010992 -0.070075193 -438.39063 0 721100 -438.39063 -438.39063 -0.081573721 -0.13088444 -0.074448735 -0.039387988 -438.39063 0 721200 -438.39063 -438.39063 -0.090874688 -0.2127068 -0.03350613 -0.026411139 -438.39063 0 721300 -438.39063 -438.39063 -0.074671832 -0.12182568 -0.06824785 -0.033941968 -438.39063 0 721400 -438.39063 -438.39063 0.08472371 0.099400608 0.16875502 -0.013984499 -438.39063 0 721500 -438.39063 -438.39063 0.044184035 0.030367182 0.1007729 0.0014120213 -438.39063 0 721505 -438.39063 -438.39063 -0.048302232 -0.078014209 -0.070781799 0.0038893116 -438.39063 0 Loop time of 0.438313 on 1 procs for 867 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 = -438.389796577 -438.390631179 -438.390631179 Force two-norm initial, final = 0.541726 0.000142716 Force max component initial, final = 0.520404 9.61305e-05 Final line search alpha, max atom move = 1 9.61305e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33148 | 0.33148 | 0.33148 | 0.0 | 75.63 Neigh | 0.034164 | 0.034164 | 0.034164 | 0.0 | 7.79 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 4.33 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.06 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.18 Other | | 0.05264 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 721505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721505 -438.37573 -438.37573 79.035366 -33.924314 15.103975 255.92644 -438.37573 0 721600 -438.37605 -438.37605 4.7409736 9.8004544 -2.7866196 7.2090861 -438.37605 0 721700 -438.37605 -438.37605 -0.38860481 0.70324674 -0.46385352 -1.4052076 -438.37605 0 721800 -438.37605 -438.37605 -0.033249725 -0.032884153 0.043042728 -0.10990775 -438.37605 0 721900 -438.37605 -438.37605 0.01936789 0.020604857 0.025914698 0.011584114 -438.37605 0 722000 -438.37605 -438.37605 -0.00038489079 0.00048063859 -0.00041989107 -0.0012154199 -438.37605 0 722017 -438.37605 -438.37605 0.00020434431 0.0017376451 0.00036831053 -0.0014929227 -438.37605 0 Loop time of 0.237033 on 1 procs for 512 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 = -438.375728147 -438.376054907 -438.376054907 Force two-norm initial, final = 0.327733 2.87375e-06 Force max component initial, final = 0.315326 2.14117e-06 Final line search alpha, max atom move = 1 2.14117e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18091 | 0.18091 | 0.18091 | 0.0 | 76.32 Neigh | 0.016737 | 0.016737 | 0.016737 | 0.0 | 7.06 Comm | 0.009984 | 0.009984 | 0.009984 | 0.0 | 4.21 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.06 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.19 Other | | 0.0288 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 722017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722017 -438.37133 -438.37133 27.572438 -9.7165295 5.3013587 87.132485 -438.37133 0 722100 -438.3714 -438.3714 -5.0521116 -2.2150901 -7.0002889 -5.9409559 -438.3714 0 722200 -438.3714 -438.3714 -0.60838966 -2.0934549 0.37956681 -0.11128086 -438.3714 0 722300 -438.3714 -438.3714 -0.31830709 -0.21317934 0.42694017 -1.1686821 -438.3714 0 722400 -438.3714 -438.3714 0.0042771047 0.0061226275 0.0013574971 0.0053511894 -438.3714 0 722500 -438.3714 -438.3714 0.0006721921 0.0025412734 -0.001831405 0.0013067079 -438.3714 0 722600 -438.3714 -438.3714 0.0010003616 -0.0022139211 0.002812952 0.0024020539 -438.3714 0 722700 -438.3714 -438.3714 0.00018218335 0.0013606644 -0.0007051485 -0.00010896586 -438.3714 0 722800 -438.3714 -438.3714 2.9661807e-05 3.5729007e-05 2.280173e-05 3.0454685e-05 -438.3714 0 722900 -438.3714 -438.3714 -1.1809727e-07 -1.1547063e-07 -7.9758728e-08 -1.5906246e-07 -438.3714 0 722983 -438.3714 -438.3714 6.3420696e-09 1.0408584e-08 -2.2225403e-09 1.0840166e-08 -438.3714 0 Loop time of 0.42241 on 1 procs for 966 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 = -438.371329787 -438.371401862 -438.371401862 Force two-norm initial, final = 0.114114 2.07431e-11 Force max component initial, final = 0.107361 1.33566e-11 Final line search alpha, max atom move = 1 1.33566e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 78.32 Neigh | 0.010829 | 0.010829 | 0.010829 | 0.0 | 2.56 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 3.78 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.06 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.18 Other | | 0.06379 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 722983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722983 -438.37576 -438.37576 -25.040836 10.032801 -4.6367738 -80.518535 -438.37576 0 723000 -438.37582 -438.37582 -11.19006 -12.331651 -9.3539726 -11.884556 -438.37582 0 723100 -438.37583 -438.37583 0.93578004 0.64455861 0.1355309 2.0272506 -438.37583 0 723200 -438.37583 -438.37583 1.4757547 1.1960217 0.7914681 2.4397742 -438.37583 0 723300 -438.37583 -438.37583 0.14903698 0.32921468 -0.011183689 0.12907996 -438.37583 0 723400 -438.37583 -438.37583 -0.022714187 0.31280047 0.084854395 -0.46579742 -438.37583 0 723500 -438.37583 -438.37583 -0.020136237 -0.024367565 -0.018763357 -0.017277788 -438.37583 0 723600 -438.37583 -438.37583 -5.6959878e-05 2.6236121e-05 -0.00055349144 0.00035637569 -438.37583 0 723700 -438.37583 -438.37583 4.9178545e-05 5.1128933e-05 4.5857775e-05 5.0548926e-05 -438.37583 0 723800 -438.37583 -438.37583 -5.5118982e-07 -4.9657345e-07 -3.8492843e-07 -7.7206758e-07 -438.37583 0 723900 -438.37583 -438.37583 1.7507873e-09 -3.2918374e-10 6.3397249e-10 4.9475732e-09 -438.37583 0 724000 -438.37583 -438.37583 -1.7862777e-10 -2.0735891e-09 1.5282787e-09 9.4271121e-12 -438.37583 0 724064 -438.37583 -438.37583 1.6906409e-10 -2.4615237e-11 2.2699686e-10 3.0481066e-10 -438.37583 0 Loop time of 0.521467 on 1 procs for 1081 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 = -438.375759827 -438.375827117 -438.375827117 Force two-norm initial, final = 0.105854 1.25364e-12 Force max component initial, final = 0.0992134 3.75587e-13 Final line search alpha, max atom move = 1 3.75587e-13 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41554 | 0.41554 | 0.41554 | 0.0 | 79.69 Neigh | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.62 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 3.62 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.07 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.16 Other | | 0.07216 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 724064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724064 -438.38983 -438.38983 -73.478567 34.930886 -13.208462 -242.15813 -438.38983 0 724100 -438.39011 -438.39011 -0.62014268 2.4425354 3.3714862 -7.6744497 -438.39011 0 724200 -438.39013 -438.39013 -1.2386012 -9.7210075 1.4434564 4.5617475 -438.39013 0 724300 -438.39014 -438.39014 -0.36771994 1.0308822 -4.3588478 2.2248058 -438.39014 0 724400 -438.39014 -438.39014 1.074502 1.4473144 0.49041069 1.285781 -438.39014 0 724500 -438.39014 -438.39014 -0.037679251 -0.00025391792 -0.048330319 -0.064453516 -438.39014 0 724600 -438.39014 -438.39014 -0.086261404 -0.10255034 -0.027055906 -0.12917797 -438.39014 0 724700 -438.39014 -438.39014 -0.025971935 -0.025775098 -0.0094408434 -0.042699864 -438.39014 0 724800 -438.39014 -438.39014 -0.026838437 0.082089389 -0.034373218 -0.12823148 -438.39014 0 724823 -438.39014 -438.39014 0.069517642 0.061341219 0.048682146 0.098529562 -438.39014 0 Loop time of 0.397578 on 1 procs for 759 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 = -438.389832284 -438.390137864 -438.390137864 Force two-norm initial, final = 0.310369 0.000162509 Force max component initial, final = 0.298378 0.00012141 Final line search alpha, max atom move = 1 0.00012141 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28903 | 0.28903 | 0.28903 | 0.0 | 72.70 Neigh | 0.041381 | 0.041381 | 0.041381 | 0.0 | 10.41 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 4.74 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.06 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.18 Other | | 0.04737 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 724823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724823 -438.41535 -438.41535 -115.58916 68.98335 -20.196916 -395.5539 -438.41535 0 724900 -438.41611 -438.41611 -14.377481 -21.303683 -28.560426 6.7316652 -438.41611 0 725000 -438.41612 -438.41612 3.4255405 9.012546 -1.2530135 2.517089 -438.41612 0 725100 -438.41613 -438.41613 -0.66463891 -2.720273 2.5271881 -1.8008319 -438.41613 0 725200 -438.41613 -438.41613 0.029296806 0.141289 -0.0071188004 -0.046279777 -438.41613 0 725300 -438.41613 -438.41613 0.084890547 0.15126222 0.13251284 -0.029103419 -438.41613 0 725400 -438.41613 -438.41613 0.0037457648 0.010613934 0.015773277 -0.015149916 -438.41613 0 725500 -438.41613 -438.41613 0.0021382302 0.0028132629 0.0046863832 -0.0010849554 -438.41613 0 725600 -438.41613 -438.41613 -7.6668118e-05 -7.57903e-05 -8.6451524e-05 -6.7762531e-05 -438.41613 0 725700 -438.41613 -438.41613 -5.004389e-08 -5.7777213e-08 -7.0619065e-08 -2.1735391e-08 -438.41613 0 725800 -438.41613 -438.41613 -5.6412418e-10 -4.2060268e-09 4.598567e-09 -2.0849127e-09 -438.41613 0 725870 -438.41613 -438.41613 -2.8470409e-09 -1.8020394e-09 -2.52476e-09 -4.2143235e-09 -438.41613 0 Loop time of 0.504189 on 1 procs for 1047 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 = -438.415348913 -438.416128116 -438.416128116 Force two-norm initial, final = 0.508079 6.69121e-12 Force max component initial, final = 0.48736 5.19289e-12 Final line search alpha, max atom move = 1 5.19289e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3956 | 0.3956 | 0.3956 | 0.0 | 78.46 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 4.91 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 4.20 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.06 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.20 Other | | 0.06135 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 102 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 : 725870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725870 -438.4541 -438.4541 -149.17452 113.55467 -25.741635 -535.33659 -438.4541 0 725900 -438.45543 -438.45543 -39.741414 -35.383169 -45.127661 -38.713413 -438.45543 0 726000 -438.45553 -438.45553 -0.72249176 -0.39067011 -0.09506823 -1.6817369 -438.45553 0 726100 -438.45554 -438.45554 1.9146478 2.4171351 0.6943223 2.6324859 -438.45554 0 726200 -438.45554 -438.45554 -0.78658796 -1.868261 -0.45551127 -0.035991634 -438.45554 0 726300 -438.45554 -438.45554 0.0050431164 -0.016386238 0.034674217 -0.0031586297 -438.45554 0 726368 -438.45554 -438.45554 0.0015269499 -0.0013266398 0.0035947936 0.0023126959 -438.45554 0 Loop time of 0.262718 on 1 procs for 498 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 = -438.454104919 -438.455540632 -438.455540632 Force two-norm initial, final = 0.691591 1.16829e-05 Force max component initial, final = 0.65953 4.42838e-06 Final line search alpha, max atom move = 1 4.42838e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19067 | 0.19067 | 0.19067 | 0.0 | 72.58 Neigh | 0.030467 | 0.030467 | 0.030467 | 0.0 | 11.60 Comm | 0.011763 | 0.011763 | 0.011763 | 0.0 | 4.48 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.20 Other | | 0.02918 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 726368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726368 -438.50753 -438.50753 -148.93504 199.93811 -22.299822 -624.44342 -438.50753 0 726400 -438.50929 -438.50929 -120.45073 -74.206352 -108.81434 -178.3315 -438.50929 0 726500 -438.50947 -438.50947 -7.3164873 -4.2564721 4.4581571 -22.151147 -438.50947 0 726600 -438.50951 -438.50951 -1.4564054 -2.5149179 0.81338424 -2.6676825 -438.50951 0 726700 -438.50951 -438.50951 -1.006685 -2.0580078 -0.92451009 -0.037537095 -438.50951 0 726788 -438.50951 -438.50951 0.062617611 0.034463906 0.023288604 0.13010032 -438.50951 0 Loop time of 0.232572 on 1 procs for 420 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 = -438.507527375 -438.509513927 -438.509513927 Force two-norm initial, final = 0.826437 0.000178717 Force max component initial, final = 0.769222 0.000160294 Final line search alpha, max atom move = 1 0.000160294 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15321 | 0.15321 | 0.15321 | 0.0 | 65.88 Neigh | 0.044137 | 0.044137 | 0.044137 | 0.0 | 18.98 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 4.99 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.07 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.15 Other | | 0.02311 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 169 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 : 726788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726788 -438.57662 -438.57662 -106.35435 338.0566 -6.0176842 -651.10198 -438.57662 0 726800 -438.57836 -438.57836 -49.108334 -46.483177 -49.623531 -51.218294 -438.57836 0 726900 -438.57884 -438.57884 13.782439 9.5152741 2.2688143 29.563229 -438.57884 0 727000 -438.57888 -438.57888 1.5310237 -1.7308375 4.079468 2.2444405 -438.57888 0 727100 -438.57889 -438.57889 0.31719283 0.39225098 0.37722721 0.18210031 -438.57889 0 727200 -438.57889 -438.57889 -0.0074501558 -0.0075227659 -0.011389364 -0.0034383372 -438.57889 0 727300 -438.57889 -438.57889 -0.00035375997 -0.00296373 0.00043658049 0.0014658696 -438.57889 0 727334 -438.57889 -438.57889 -0.00098535302 0.0082496964 -0.015766942 0.0045611868 -438.57889 0 Loop time of 0.291227 on 1 procs for 546 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 = -438.576621504 -438.578889906 -438.578889906 Force two-norm initial, final = 0.920877 2.43545e-05 Force max component initial, final = 0.801962 1.94199e-05 Final line search alpha, max atom move = 1 1.94199e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20344 | 0.20344 | 0.20344 | 0.0 | 69.86 Neigh | 0.041606 | 0.041606 | 0.041606 | 0.0 | 14.29 Comm | 0.013403 | 0.013403 | 0.013403 | 0.0 | 4.60 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.06 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.17 Other | | 0.03211 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 168 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 : 727334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727334 -438.66243 -438.66243 -35.322584 510.23474 19.872675 -636.07517 -438.66243 0 727400 -438.66465 -438.66465 -7.4582811 -6.3288134 -4.7978816 -11.248148 -438.66465 0 727500 -438.66478 -438.66478 -0.15810683 -1.0472214 0.15574654 0.4171544 -438.66478 0 727600 -438.66478 -438.66478 -0.21181566 -0.3636977 0.076372421 -0.34812171 -438.66478 0 727700 -438.66478 -438.66478 0.23845258 0.38915001 0.49509868 -0.16889096 -438.66478 0 727800 -438.66478 -438.66478 0.065980466 0.047295563 0.040116727 0.11052911 -438.66478 0 727900 -438.66478 -438.66478 0.0099271411 0.015564608 0.0083214127 0.0058954022 -438.66478 0 728000 -438.66478 -438.66478 0.020680894 0.014281312 0.014852839 0.03290853 -438.66478 0 728100 -438.66478 -438.66478 4.2909992e-05 -0.00072593707 -5.5709927e-05 0.00091037697 -438.66478 0 728200 -438.66478 -438.66478 1.5009896e-06 1.8417224e-06 3.2393397e-06 -5.7809337e-07 -438.66478 0 728292 -438.66478 -438.66478 4.5833757e-09 -1.9279309e-08 5.2113684e-08 -1.9084248e-08 -438.66478 0 Loop time of 0.418275 on 1 procs for 958 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 = -438.662430462 -438.664777879 -438.664777879 Force two-norm initial, final = 1.01885 9.51657e-11 Force max component initial, final = 0.783371 6.41867e-11 Final line search alpha, max atom move = 1 6.41867e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32775 | 0.32775 | 0.32775 | 0.0 | 78.36 Neigh | 0.019305 | 0.019305 | 0.019305 | 0.0 | 4.62 Comm | 0.017374 | 0.017374 | 0.017374 | 0.0 | 4.15 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.06 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.19 Other | | 0.05278 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 728292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728292 -438.76431 -438.76431 56.43893 720.52557 37.794649 -589.00342 -438.76431 0 728300 -438.76607 -438.76607 -256.22318 -272.94231 -194.40501 -301.32221 -438.76607 0 728400 -438.76655 -438.76655 -13.44018 -17.239338 -2.2857958 -20.795407 -438.76655 0 728500 -438.76657 -438.76657 -5.1437366 -5.6320367 -6.9179157 -2.8812573 -438.76657 0 728600 -438.76658 -438.76658 1.2036341 2.4275646 0.78664579 0.39669204 -438.76658 0 728700 -438.76658 -438.76658 -0.76978167 -1.1210952 0.10835167 -1.2966015 -438.76658 0 728800 -438.76658 -438.76658 -0.045546129 -0.13225405 -0.079534326 0.075149994 -438.76658 0 728900 -438.76658 -438.76658 -0.010517369 -0.0068118164 -0.018828372 -0.0059119202 -438.76658 0 729000 -438.76658 -438.76658 -0.00024813609 -0.0004782499 -0.00069032868 0.00042417031 -438.76658 0 729100 -438.76658 -438.76658 3.139685e-06 4.7300842e-05 -3.4452232e-05 -3.4295542e-06 -438.76658 0 729200 -438.76658 -438.76658 -2.9953795e-07 -2.9948855e-07 -3.4038554e-07 -2.5873977e-07 -438.76658 0 729300 -438.76658 -438.76658 -6.608013e-08 -9.9500962e-08 -3.6683542e-08 -6.2055887e-08 -438.76658 0 729388 -438.76658 -438.76658 -1.9870168e-09 8.3985005e-11 -5.2025812e-09 -8.4245411e-10 -438.76658 0 Loop time of 0.825331 on 1 procs for 1096 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 = -438.764314613 -438.766579871 -438.766579871 Force two-norm initial, final = 1.15731 8.43351e-12 Force max component initial, final = 0.887317 6.40834e-12 Final line search alpha, max atom move = 1 6.40834e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61309 | 0.61309 | 0.61309 | 0.0 | 74.28 Neigh | 0.10194 | 0.10194 | 0.10194 | 0.0 | 12.35 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 3.05 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.05 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.14 Other | | 0.08358 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 729388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729388 -438.87311 -438.87311 81.041102 799.96802 17.039038 -573.88375 -438.87311 0 729400 -438.87493 -438.87493 -2.3057481 -17.509547 23.633177 -13.040875 -438.87493 0 729500 -438.87545 -438.87545 2.8444942 11.76846 1.2748416 -4.5098192 -438.87545 0 729600 -438.87547 -438.87547 -0.1647557 -0.19721133 1.3652153 -1.6622711 -438.87547 0 729700 -438.87547 -438.87547 0.19986583 0.16926009 0.097287346 0.33305005 -438.87547 0 729800 -438.87547 -438.87547 -0.058755967 -0.13624329 -0.021390225 -0.01863439 -438.87547 0 729900 -438.87547 -438.87547 0.096581359 0.061461785 -0.028460464 0.25674275 -438.87547 0 730000 -438.87547 -438.87547 -0.014203548 0.010335217 -0.010187092 -0.04275877 -438.87547 0 730100 -438.87547 -438.87547 -0.0070825244 -0.033199813 0.093999701 -0.08204746 -438.87547 0 730200 -438.87547 -438.87547 -0.00011185132 0.00038593337 -0.00090106665 0.0001795793 -438.87547 0 730267 -438.87547 -438.87547 4.1567979e-07 1.9880494e-06 -1.0638857e-07 -6.3462146e-07 -438.87547 0 Loop time of 0.498834 on 1 procs for 879 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 = -438.873114586 -438.875469087 -438.875469087 Force two-norm initial, final = 1.22185 9.4104e-09 Force max component initial, final = 0.985146 2.94633e-09 Final line search alpha, max atom move = 1 2.94633e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37712 | 0.37712 | 0.37712 | 0.0 | 75.60 Neigh | 0.034231 | 0.034231 | 0.034231 | 0.0 | 6.86 Comm | 0.021885 | 0.021885 | 0.021885 | 0.0 | 4.39 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.06 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.18 Other | | 0.06438 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 118 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 : 730267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730267 -438.9699 -438.9699 38.984238 703.86582 -19.072406 -567.8407 -438.9699 0 730300 -438.97212 -438.97212 1.0947715 -7.7752909 -2.5164359 13.576041 -438.97212 0 730400 -438.97227 -438.97227 -0.63929446 -0.33676015 0.10587096 -1.6869942 -438.97227 0 730500 -438.97228 -438.97228 -9.1334746 -8.7152391 -9.4999847 -9.1852001 -438.97228 0 730600 -438.97228 -438.97228 -0.26093659 -0.087425694 -0.41257969 -0.28280439 -438.97228 0 730700 -438.97228 -438.97228 -0.033109009 -0.14431696 -0.042699319 0.087689254 -438.97228 0 730800 -438.97228 -438.97228 -6.2151608e-05 0.00085959971 0.00028272906 -0.0013287836 -438.97228 0 730869 -438.97228 -438.97228 -1.3258457e-06 -7.9589875e-06 5.911727e-06 -1.9302765e-06 -438.97228 0 Loop time of 0.392081 on 1 procs for 602 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.969895413 -438.972284017 -438.972284017 Force two-norm initial, final = 1.12421 1.30167e-08 Force max component initial, final = 0.866823 9.79359e-09 Final line search alpha, max atom move = 1 9.79359e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27224 | 0.27224 | 0.27224 | 0.0 | 69.43 Neigh | 0.03468 | 0.03468 | 0.03468 | 0.0 | 8.85 Comm | 0.039991 | 0.039991 | 0.039991 | 0.0 | 10.20 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.05 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.17 Other | | 0.04432 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 730869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730869 -439.04213 -439.04213 -53.41346 386.99618 12.500538 -559.7371 -439.04213 0 730900 -439.0442 -439.0442 84.470805 52.791742 18.355545 182.26513 -439.0442 0 731000 -439.04446 -439.04446 -18.251699 -19.998864 -15.05744 -19.698795 -439.04446 0 731100 -439.04451 -439.04451 -0.068403743 0.39482682 0.61354519 -1.2135832 -439.04451 0 731200 -439.04451 -439.04451 0.11831545 0.11021736 -0.2268288 0.4715578 -439.04451 0 731300 -439.04451 -439.04451 0.18494625 0.22274388 0.15412407 0.17797079 -439.04451 0 731400 -439.04451 -439.04451 0.00035106401 0.0018738393 -0.0082750206 0.0074543733 -439.04451 0 731500 -439.04451 -439.04451 1.3422203e-05 4.0484712e-05 3.6386956e-06 -3.8567978e-06 -439.04451 0 731600 -439.04451 -439.04451 -3.3197971e-07 -3.1892165e-07 -3.4625778e-07 -3.3075969e-07 -439.04451 0 731700 -439.04451 -439.04451 2.5424579e-09 1.9399173e-09 1.6506314e-09 4.036825e-09 -439.04451 0 731800 -439.04451 -439.04451 1.8627578e-09 2.7363906e-09 1.7775895e-10 2.6741238e-09 -439.04451 0 731880 -439.04451 -439.04451 -1.3483918e-10 -1.5312369e-09 -1.4290462e-09 2.5557655e-09 -439.04451 0 Loop time of 0.639211 on 1 procs for 1011 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 = -439.042132825 -439.044508318 -439.044508318 Force two-norm initial, final = 0.852121 4.31113e-12 Force max component initial, final = 0.689336 3.14884e-12 Final line search alpha, max atom move = 1 3.14884e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4903 | 0.4903 | 0.4903 | 0.0 | 76.70 Neigh | 0.040191 | 0.040191 | 0.040191 | 0.0 | 6.29 Comm | 0.033815 | 0.033815 | 0.033815 | 0.0 | 5.29 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.05 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.17 Other | | 0.07345 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 731880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731880 -439.09898 -439.09898 -305.96516 -320.84053 89.246237 -686.30119 -439.09898 0 731900 -439.10219 -439.10219 -29.668207 -37.545011 -48.836417 -2.623193 -439.10219 0 732000 -439.10329 -439.10329 -40.638232 -28.83981 -41.705849 -51.369037 -439.10329 0 732100 -439.10333 -439.10333 -16.335429 -25.153157 -18.187131 -5.665998 -439.10333 0 732200 -439.10334 -439.10334 6.4446345 13.76906 -10.068147 15.63299 -439.10334 0 732300 -439.10334 -439.10334 -0.0098711994 0.015589638 -0.056387501 0.011184265 -439.10334 0 732400 -439.10334 -439.10334 -0.0077278382 -0.0087182974 -0.010489996 -0.0039752215 -439.10334 0 732500 -439.10334 -439.10334 -0.0024943413 -0.0049311433 -0.00034556616 -0.0022063145 -439.10334 0 732562 -439.10334 -439.10334 -0.0031936076 -0.00010097358 -0.0039998251 -0.0054800241 -439.10334 0 Loop time of 0.453633 on 1 procs for 682 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 = -439.098984933 -439.103344036 -439.103344036 Force two-norm initial, final = 0.962747 8.55267e-06 Force max component initial, final = 0.845153 6.7494e-06 Final line search alpha, max atom move = 1 6.7494e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31439 | 0.31439 | 0.31439 | 0.0 | 69.31 Neigh | 0.057963 | 0.057963 | 0.057963 | 0.0 | 12.78 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 4.43 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.17 Other | | 0.06026 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 192 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 : 732562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732562 -439.15556 -439.15556 -559.47802 -1013.1463 159.82968 -825.11749 -439.15556 0 732600 -439.16167 -439.16167 -73.909468 111.93888 -138.8024 -194.86488 -439.16167 0 732700 -439.16217 -439.16217 -9.7706683 20.635237 -52.53895 2.5917082 -439.16217 0 732800 -439.16223 -439.16223 0.86074742 0.71295161 0.20625248 1.6630382 -439.16223 0 732900 -439.16223 -439.16223 -2.8195927 -1.4310431 -1.9165661 -5.1111691 -439.16223 0 733000 -439.16223 -439.16223 0.0051661987 0.0039992651 -0.00059558232 0.012094913 -439.16223 0 733100 -439.16223 -439.16223 -6.241059e-05 -0.00013033785 -0.00022986777 0.00017297384 -439.16223 0 733200 -439.16223 -439.16223 -1.2912441e-09 -1.6970996e-08 -1.1083231e-08 2.4180495e-08 -439.16223 0 733249 -439.16223 -439.16223 4.3577452e-09 3.2493074e-09 1.0104696e-08 -2.807677e-10 -439.16223 0 Loop time of 0.469725 on 1 procs for 687 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 = -439.155563623 -439.162229789 -439.162229789 Force two-norm initial, final = 1.6411 1.63966e-11 Force max component initial, final = 1.24734 1.2427e-11 Final line search alpha, max atom move = 1 1.2427e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30761 | 0.30761 | 0.30761 | 0.0 | 65.49 Neigh | 0.061631 | 0.061631 | 0.061631 | 0.0 | 13.12 Comm | 0.019918 | 0.019918 | 0.019918 | 0.0 | 4.24 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.04 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.16 Other | | 0.07961 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 211 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 : 733249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733249 -439.20707 -439.20707 -514.37406 -1134.4233 255.87131 -664.57023 -439.20707 0 733300 -439.21158 -439.21158 -1.610235 16.501688 -3.0229767 -18.309416 -439.21158 0 733400 -439.21183 -439.21183 -11.720639 -5.4954559 -7.000965 -22.665498 -439.21183 0 733500 -439.21184 -439.21184 0.1070905 -1.5206378 1.2455585 0.59635075 -439.21184 0 733600 -439.21184 -439.21184 0.1322229 0.1278357 0.16588575 0.10294725 -439.21184 0 733676 -439.21184 -439.21184 -0.0078387624 -0.0047837498 -0.0035388791 -0.015193658 -439.21184 0 Loop time of 0.271048 on 1 procs for 427 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 = -439.207066533 -439.211843422 -439.211843422 Force two-norm initial, final = 1.66247 2.86558e-05 Force max component initial, final = 1.39609 1.86958e-05 Final line search alpha, max atom move = 1 1.86958e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19003 | 0.19003 | 0.19003 | 0.0 | 70.11 Neigh | 0.037585 | 0.037585 | 0.037585 | 0.0 | 13.87 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 4.41 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.17 Other | | 0.03088 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 733676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733676 -439.23511 -439.23511 -217.52722 -851.87258 406.01691 -206.72599 -439.23511 0 733700 -439.23703 -439.23703 -104.18323 24.375576 -130.41301 -206.51226 -439.23703 0 733800 -439.23716 -439.23716 -3.788082 -3.4933956 -4.5899288 -3.2809216 -439.23716 0 733900 -439.23718 -439.23718 -2.9189542 -2.4025414 -2.5389695 -3.8153517 -439.23718 0 734000 -439.23719 -439.23719 -1.1785616 -0.97353873 -1.4263614 -1.1357847 -439.23719 0 734100 -439.23719 -439.23719 0.019050518 0.019177788 0.038958248 -0.00098448244 -439.23719 0 734200 -439.23719 -439.23719 0.026569349 -0.011018835 0.056557835 0.034169047 -439.23719 0 734300 -439.23719 -439.23719 0.011263532 0.017727678 -0.00061612445 0.016679043 -439.23719 0 734400 -439.23719 -439.23719 0.00026643578 0.00075447114 -2.4394563e-05 6.9230764e-05 -439.23719 0 734500 -439.23719 -439.23719 8.8426313e-08 1.9153102e-06 -4.3299281e-07 -1.2170385e-06 -439.23719 0 734600 -439.23719 -439.23719 1.7253859e-09 -8.9762382e-10 9.8323815e-11 5.9754577e-09 -439.23719 0 734671 -439.23719 -439.23719 7.0911317e-10 3.9762706e-10 1.006121e-09 7.2359149e-10 -439.23719 0 Loop time of 0.568059 on 1 procs for 995 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 = -439.235105881 -439.237191478 -439.237191478 Force two-norm initial, final = 1.19627 1.89809e-12 Force max component initial, final = 1.04803 1.23669e-12 Final line search alpha, max atom move = 1 1.23669e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43331 | 0.43331 | 0.43331 | 0.0 | 76.28 Neigh | 0.032514 | 0.032514 | 0.032514 | 0.0 | 5.72 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 4.38 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.06 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.21 Other | | 0.07585 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 109 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 : 734671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734671 -439.23294 -439.23294 160.29452 -392.87516 567.19482 306.5639 -439.23294 0 734700 -439.23443 -439.23443 11.968236 -2.2215112 5.1885454 32.937674 -439.23443 0 734800 -439.2345 -439.2345 6.0805606 7.7031595 1.8197494 8.7187728 -439.2345 0 734900 -439.23451 -439.23451 -1.5795972 -1.9273859 -5.4780046 2.6665989 -439.23451 0 735000 -439.23451 -439.23451 -0.20560194 0.31240435 -0.49841267 -0.43079749 -439.23451 0 735100 -439.23451 -439.23451 0.22885328 -0.17467445 0.96462992 -0.10339563 -439.23451 0 735200 -439.23451 -439.23451 0.0048391784 0.0056917201 0.0061119758 0.0027138394 -439.23451 0 735300 -439.23451 -439.23451 0.0025570408 0.0041421724 0.0037990846 -0.00027013464 -439.23451 0 735400 -439.23451 -439.23451 -5.5892314e-07 -3.1583335e-06 -3.1224016e-06 4.6039656e-06 -439.23451 0 735500 -439.23451 -439.23451 1.5281099e-08 1.6296801e-08 5.8377034e-08 -2.8830538e-08 -439.23451 0 735595 -439.23451 -439.23451 -9.5148202e-09 -7.9619484e-09 -2.6837352e-09 -1.7898777e-08 -439.23451 0 Loop time of 0.548694 on 1 procs for 924 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 = -439.232936979 -439.234514833 -439.234514833 Force two-norm initial, final = 0.939327 2.44887e-11 Force max component initial, final = 0.697718 2.20165e-11 Final line search alpha, max atom move = 1 2.20165e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41328 | 0.41328 | 0.41328 | 0.0 | 75.32 Neigh | 0.044675 | 0.044675 | 0.044675 | 0.0 | 8.14 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 4.11 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.05 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.20 Other | | 0.06686 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 735595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735595 -439.2058 -439.2058 432.84893 -15.955123 680.03061 634.47131 -439.2058 0 735600 -439.20656 -439.20656 297.77599 244.55696 -129.65644 778.42744 -439.20656 0 735700 -439.20917 -439.20917 -3.3777826 -4.762367 -4.6197097 -0.75127122 -439.20917 0 735800 -439.20919 -439.20919 -14.029178 -2.0510094 -15.37066 -24.665865 -439.20919 0 735900 -439.20919 -439.20919 0.153789 -0.14146088 0.3599303 0.24289757 -439.20919 0 736000 -439.20919 -439.20919 -0.034130165 0.10074566 -0.18892027 -0.014215893 -439.20919 0 736100 -439.20919 -439.20919 -0.036692111 -0.033181382 -0.041865167 -0.035029783 -439.20919 0 736200 -439.20919 -439.20919 -0.016732849 -0.026883275 -0.010869904 -0.012445368 -439.20919 0 736300 -439.20919 -439.20919 -0.12641942 -0.093432439 -0.11644801 -0.16937781 -439.20919 0 736400 -439.20919 -439.20919 0.0014386455 0.00068125778 0.0024678917 0.0011667871 -439.20919 0 736500 -439.20919 -439.20919 -4.2193075e-05 -1.8775735e-05 -2.0736497e-05 -8.7066994e-05 -439.20919 0 736600 -439.20919 -439.20919 2.9125297e-09 -1.6477009e-08 -2.1822209e-07 2.4343669e-07 -439.20919 0 736700 -439.20919 -439.20919 -2.5296765e-09 -1.569872e-09 8.1526558e-10 -6.8344232e-09 -439.20919 0 736747 -439.20919 -439.20919 -3.657334e-09 -4.4487527e-11 -1.9816919e-09 -8.9458226e-09 -439.20919 0 Loop time of 0.652389 on 1 procs for 1152 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 = -439.205799569 -439.20919342 -439.20919342 Force two-norm initial, final = 1.16691 1.14867e-11 Force max component initial, final = 0.836598 1.1006e-11 Final line search alpha, max atom move = 1 1.1006e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5031 | 0.5031 | 0.5031 | 0.0 | 77.12 Neigh | 0.035883 | 0.035883 | 0.035883 | 0.0 | 5.50 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 4.07 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.05 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.18 Other | | 0.08532 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 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 : 736747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736747 -439.16309 -439.16309 587.84336 205.01454 751.64202 806.87353 -439.16309 0 736800 -439.16781 -439.16781 -42.237105 -66.955293 -18.279698 -41.476322 -439.16781 0 736900 -439.16792 -439.16792 5.159636 0.86883639 2.1943537 12.415718 -439.16792 0 737000 -439.16793 -439.16793 -1.7899915 -2.7159739 -1.9882591 -0.6657416 -439.16793 0 737100 -439.16793 -439.16793 0.037812551 0.028850715 0.059272338 0.025314601 -439.16793 0 737132 -439.16793 -439.16793 0.00038307364 0.00090457369 0.00012340576 0.00012124148 -439.16793 0 Loop time of 0.246726 on 1 procs for 385 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 = -439.163092293 -439.167925725 -439.167925725 Force two-norm initial, final = 1.407 6.73182e-06 Force max component initial, final = 0.99289 1.97881e-06 Final line search alpha, max atom move = 1 1.97881e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16594 | 0.16594 | 0.16594 | 0.0 | 67.26 Neigh | 0.039535 | 0.039535 | 0.039535 | 0.0 | 16.02 Comm | 0.011664 | 0.011664 | 0.011664 | 0.0 | 4.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.17 Other | | 0.02905 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 737132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737132 -439.11273 -439.11273 572.01155 183.0308 730.92237 802.08148 -439.11273 0 737200 -439.11731 -439.11731 -6.9814675 -15.016728 -8.3391064 2.411432 -439.11731 0 737300 -439.11744 -439.11744 -3.7466283 -7.9638284 3.5390179 -6.8150744 -439.11744 0 737400 -439.11744 -439.11744 -0.34680996 -1.0799652 0.47347803 -0.43394271 -439.11744 0 737500 -439.11744 -439.11744 -1.4464789 -1.8833219 -1.1827181 -1.2733967 -439.11744 0 737542 -439.11744 -439.11744 -0.039431433 -0.054211578 -0.030581903 -0.033500817 -439.11744 0 Loop time of 0.273035 on 1 procs for 410 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 = -439.112726607 -439.117440891 -439.117440891 Force two-norm initial, final = 1.3799 9.82566e-05 Force max component initial, final = 0.987335 6.67726e-05 Final line search alpha, max atom move = 1 6.67726e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18781 | 0.18781 | 0.18781 | 0.0 | 68.79 Neigh | 0.039828 | 0.039828 | 0.039828 | 0.0 | 14.59 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 4.62 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.17 Other | | 0.03222 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 737542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737542 -439.06219 -439.06219 369.95012 -13.054951 520.90125 602.00405 -439.06219 0 737600 -439.06493 -439.06493 20.160474 25.036593 18.346548 17.098281 -439.06493 0 737700 -439.065 -439.065 -3.0128759 -12.046807 4.0472001 -1.0390212 -439.065 0 737800 -439.06502 -439.06502 -2.3889891 2.1058765 0.21040326 -9.483247 -439.06502 0 737900 -439.06503 -439.06503 0.94018044 1.307389 0.85338111 0.65977126 -439.06503 0 738000 -439.06503 -439.06503 -1.4192662 -1.3358546 -1.5878062 -1.3341377 -439.06503 0 738100 -439.06503 -439.06503 -0.45485104 -0.68159184 -0.27789545 -0.40506583 -439.06503 0 738200 -439.06503 -439.06503 -0.49789604 -0.45939586 -0.50421672 -0.53007555 -439.06503 0 738300 -439.06503 -439.06503 0.074365579 0.21475285 0.024071191 -0.015727302 -439.06503 0 738400 -439.06503 -439.06503 0.021221407 0.093337029 0.028729979 -0.058402787 -439.06503 0 738500 -439.06503 -439.06503 0.010844318 0.029642407 0.0086385416 -0.0057479935 -439.06503 0 738600 -439.06503 -439.06503 0.0028856009 0.017901424 0.015857343 -0.025101965 -439.06503 0 738700 -439.06503 -439.06503 -0.00079039782 -0.00051820329 -0.0009262883 -0.00092670186 -439.06503 0 738800 -439.06503 -439.06503 -2.9060211e-06 -2.99642e-06 -2.3503204e-06 -3.3713228e-06 -439.06503 0 738900 -439.06503 -439.06503 -2.8361526e-08 -3.0407628e-08 -1.7524835e-08 -3.7152116e-08 -439.06503 0 738981 -439.06503 -439.06503 -3.7399602e-09 -4.9562925e-09 -5.3370957e-09 -9.2649239e-10 -439.06503 0 Loop time of 0.813173 on 1 procs for 1439 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 = -439.062192597 -439.065032515 -439.065032515 Force two-norm initial, final = 0.999863 9.23896e-12 Force max component initial, final = 0.741312 6.5719e-12 Final line search alpha, max atom move = 1 6.5719e-12 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61073 | 0.61073 | 0.61073 | 0.0 | 75.10 Neigh | 0.05773 | 0.05773 | 0.05773 | 0.0 | 7.10 Comm | 0.035119 | 0.035119 | 0.035119 | 0.0 | 4.32 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.05 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.19 Other | | 0.1077 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 738981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738981 -439.01756 -439.01756 79.088085 -248.33544 178.94056 306.65913 -439.01756 0 739000 -439.0183 -439.0183 25.784282 9.8449979 2.7985764 64.709271 -439.0183 0 739100 -439.01841 -439.01841 2.2388689 1.4114976 1.6854786 3.6196306 -439.01841 0 739200 -439.01843 -439.01843 8.0727381 4.7394533 12.611527 6.8672338 -439.01843 0 739300 -439.01843 -439.01843 -0.10440105 -0.3640553 0.081575102 -0.030722964 -439.01843 0 739400 -439.01843 -439.01843 -0.047933911 -0.039880053 -0.047046062 -0.056875616 -439.01843 0 739500 -439.01843 -439.01843 -0.0034469084 -0.004610656 -0.00070449094 -0.0050255783 -439.01843 0 739600 -439.01843 -439.01843 6.537381e-05 8.1762983e-05 6.2364151e-05 5.1994295e-05 -439.01843 0 739700 -439.01843 -439.01843 -2.4435778e-07 1.0988341e-06 -2.1844785e-06 3.5257103e-07 -439.01843 0 739794 -439.01843 -439.01843 3.7571104e-08 3.7866585e-08 7.9645437e-08 -4.7987107e-09 -439.01843 0 Loop time of 0.488225 on 1 procs for 813 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 = -439.017563044 -439.018433231 -439.018433231 Force two-norm initial, final = 0.543407 1.1006e-10 Force max component initial, final = 0.377718 9.80915e-11 Final line search alpha, max atom move = 1 9.80915e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3587 | 0.3587 | 0.3587 | 0.0 | 73.47 Neigh | 0.043037 | 0.043037 | 0.043037 | 0.0 | 8.81 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 4.48 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.05 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.20 Other | | 0.0634 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 739794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739794 -438.98225 -438.98225 -116.98315 -352.39682 -90.006591 91.453962 -438.98225 0 739800 -438.98232 -438.98232 18.512936 16.406893 3.7718961 35.36002 -438.98232 0 739900 -438.98237 -438.98237 5.2601814 5.0747941 8.6651145 2.0406358 -438.98237 0 740000 -438.98237 -438.98237 -0.54888089 0.24413997 -2.4620744 0.57129178 -438.98237 0 740100 -438.98237 -438.98237 -0.073946261 0.036916387 -0.13609411 -0.12266106 -438.98237 0 740200 -438.98237 -438.98237 -0.00042693889 0.0039400687 0.0005720232 -0.0057929086 -438.98237 0 740300 -438.98237 -438.98237 -0.0006753833 2.1119252e-05 0.0014736764 -0.0035209455 -438.98237 0 740400 -438.98237 -438.98237 -0.00023975428 0.00062382958 3.4321135e-05 -0.0013774136 -438.98237 0 740500 -438.98237 -438.98237 0.00010715183 0.00010802416 0.00010221369 0.00011121763 -438.98237 0 740576 -438.98237 -438.98237 -1.4255131e-09 -2.1328681e-08 3.5908957e-08 -1.8856816e-08 -438.98237 0 Loop time of 0.417469 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 = -438.982245418 -438.982371384 -438.982371384 Force two-norm initial, final = 0.462747 5.78622e-11 Force max component initial, final = 0.434082 4.42282e-11 Final line search alpha, max atom move = 1 4.42282e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32523 | 0.32523 | 0.32523 | 0.0 | 77.91 Neigh | 0.015182 | 0.015182 | 0.015182 | 0.0 | 3.64 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 4.24 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.07 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.21 Other | | 0.05817 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 740576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740576 -438.95782 -438.95782 -134.21722 -282.35916 -155.49506 35.202577 -438.95782 0 740600 -438.95787 -438.95787 5.9029378 5.6640955 7.0628893 4.9818286 -438.95787 0 740700 -438.95787 -438.95787 0.011198128 0.13404517 0.15504734 -0.25549813 -438.95787 0 740800 -438.95787 -438.95787 -0.0842685 -0.031737162 -0.12658616 -0.094482178 -438.95787 0 740900 -438.95787 -438.95787 -0.052229812 -0.077661483 -0.033200824 -0.045827128 -438.95787 0 741000 -438.95787 -438.95787 0.00097175779 0.00099255735 0.00096417273 0.00095854327 -438.95787 0 741100 -438.95787 -438.95787 4.6810673e-07 -4.4059571e-07 1.6053606e-06 2.3955525e-07 -438.95787 0 741200 -438.95787 -438.95787 7.0976123e-08 9.1879383e-08 9.0415465e-08 3.0633522e-08 -438.95787 0 741300 -438.95787 -438.95787 -2.7544673e-08 -5.582307e-08 3.1387356e-08 -5.8198306e-08 -438.95787 0 741400 -438.95787 -438.95787 2.2894301e-11 9.7281337e-11 -1.9772249e-09 1.9486265e-09 -438.95787 0 741442 -438.95787 -438.95787 1.8205734e-09 -4.9334172e-10 3.3574823e-09 2.5975795e-09 -438.95787 0 Loop time of 0.42593 on 1 procs for 866 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 = -438.957824728 -438.957870404 -438.957870404 Force two-norm initial, final = 0.399548 5.3992e-12 Force max component initial, final = 0.347788 4.13528e-12 Final line search alpha, max atom move = 1 4.13528e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34308 | 0.34308 | 0.34308 | 0.0 | 80.55 Neigh | 0.0030079 | 0.0030079 | 0.0030079 | 0.0 | 0.71 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 4.16 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.07 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.21 Other | | 0.06089 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 741442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741442 -438.94485 -438.94485 -61.678449 -139.46816 -89.845216 44.278027 -438.94485 0 741500 -438.94487 -438.94487 1.4139246 0.51502091 1.7131683 2.0135845 -438.94487 0 741600 -438.94487 -438.94487 -0.20213006 -0.22663482 -0.21818846 -0.16156691 -438.94487 0 741700 -438.94487 -438.94487 0.19394928 0.14748192 0.19781483 0.2365511 -438.94487 0 741800 -438.94487 -438.94487 0.00069938702 -0.0066919736 0.011974359 -0.003184224 -438.94487 0 741900 -438.94487 -438.94487 -0.0038546265 -0.0017871321 -0.0030585905 -0.0067181568 -438.94487 0 742000 -438.94487 -438.94487 -1.9086732e-05 0.00054370727 0.00018381395 -0.00078478141 -438.94487 0 742100 -438.94487 -438.94487 -0.00035252469 0.00022284641 -0.00073219117 -0.00054822932 -438.94487 0 742200 -438.94487 -438.94487 5.1034814e-06 2.3493211e-06 4.7159414e-06 8.2451816e-06 -438.94487 0 742277 -438.94487 -438.94487 1.9383816e-09 4.2348415e-10 -7.4363888e-10 6.1352996e-09 -438.94487 0 Loop time of 0.427234 on 1 procs for 835 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 = -438.944852451 -438.944871736 -438.944871736 Force two-norm initial, final = 0.211671 8.06488e-12 Force max component initial, final = 0.171772 7.55544e-12 Final line search alpha, max atom move = 1 7.55544e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34163 | 0.34163 | 0.34163 | 0.0 | 79.96 Neigh | 0.0030401 | 0.0030401 | 0.0030401 | 0.0 | 0.71 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 4.25 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.06 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.23 Other | | 0.06312 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 742277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742277 -438.94448 -438.94448 14.401261 -0.77209653 -0.74073739 44.716617 -438.94448 0 742300 -438.94449 -438.94449 -2.4683393 0.67040214 -3.3328379 -4.7425822 -438.94449 0 742400 -438.94449 -438.94449 -0.5005671 -0.46862831 -0.76821727 -0.26485571 -438.94449 0 742500 -438.94449 -438.94449 -0.1902928 -0.4045978 -0.21317595 0.04689535 -438.94449 0 742600 -438.94449 -438.94449 0.015597913 0.016708172 0.038468981 -0.0083834149 -438.94449 0 742637 -438.94449 -438.94449 -0.011821062 0.0015973683 -0.019291389 -0.017769167 -438.94449 0 Loop time of 0.194144 on 1 procs for 360 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 = -438.944483244 -438.944488515 -438.944488515 Force two-norm initial, final = 0.0553787 3.24332e-05 Force max component initial, final = 0.0550719 2.37594e-05 Final line search alpha, max atom move = 1 2.37594e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15318 | 0.15318 | 0.15318 | 0.0 | 78.90 Neigh | 0.005444 | 0.005444 | 0.005444 | 0.0 | 2.80 Comm | 0.0079801 | 0.0079801 | 0.0079801 | 0.0 | 4.11 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.07 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.21 Other | | 0.02701 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 742637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742637 -438.9567 -438.9567 88.839426 137.23804 88.248001 41.03224 -438.9567 0 742700 -438.95672 -438.95672 -0.057529494 0.26708937 0.16726921 -0.60694706 -438.95672 0 742800 -438.95672 -438.95672 0.82998247 0.69514516 1.2667628 0.52803944 -438.95672 0 742900 -438.95672 -438.95672 -0.018940137 -0.018037005 0.02575561 -0.064539017 -438.95672 0 742971 -438.95672 -438.95672 0.002497302 0.0098713693 0.0016857096 -0.0040651729 -438.95672 0 Loop time of 0.160885 on 1 procs for 334 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 = -438.95670304 -438.956717146 -438.956717146 Force two-norm initial, final = 0.207443 2.33649e-05 Force max component initial, final = 0.16902 1.21571e-05 Final line search alpha, max atom move = 1 1.21571e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12861 | 0.12861 | 0.12861 | 0.0 | 79.94 Neigh | 0.003108 | 0.003108 | 0.003108 | 0.0 | 1.93 Comm | 0.0065253 | 0.0065253 | 0.0065253 | 0.0 | 4.06 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.05 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.20 Other | | 0.02224 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 742971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742971 -438.98037 -438.98037 162.00301 280.50809 157.23404 48.266889 -438.98037 0 743000 -438.98042 -438.98042 -0.67888293 -1.4986884 -2.3387077 1.8007473 -438.98042 0 743100 -438.98042 -438.98042 -0.02843672 1.4039576 -0.56968133 -0.91958639 -438.98042 0 743200 -438.98042 -438.98042 -0.17240589 -0.32888959 -0.1868658 -0.0014622801 -438.98042 0 743300 -438.98042 -438.98042 -0.099237807 -0.26691807 -0.0086642356 -0.022131118 -438.98042 0 743400 -438.98042 -438.98042 -0.0054581152 -0.021794219 0.012518316 -0.0070984427 -438.98042 0 743490 -438.98042 -438.98042 -0.00068928786 7.1898739e-05 -0.00090292916 -0.0012368332 -438.98042 0 Loop time of 0.275758 on 1 procs for 519 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 = -438.980370335 -438.980416986 -438.980416986 Force two-norm initial, final = 0.400817 2.22181e-06 Force max component initial, final = 0.345487 1.52362e-06 Final line search alpha, max atom move = 1 1.52362e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21843 | 0.21843 | 0.21843 | 0.0 | 79.21 Neigh | 0.0075707 | 0.0075707 | 0.0075707 | 0.0 | 2.75 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 4.05 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.04 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.19 Other | | 0.03796 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 743490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743490 -439.01539 -439.01539 143.834 347.8996 98.01689 -14.41448 -439.01539 0 743500 -439.01547 -439.01547 6.3801332 19.622839 25.384973 -25.867412 -439.01547 0 743600 -439.01548 -439.01548 -0.47350055 -0.15436256 -0.68911607 -0.57702303 -439.01548 0 743700 -439.01548 -439.01548 0.026834837 -0.35160293 0.51964538 -0.087537945 -439.01548 0 743800 -439.01548 -439.01548 -0.044399404 -0.16967594 0.086124707 -0.049646982 -439.01548 0 743900 -439.01548 -439.01548 -4.5706924e-06 0.055775195 -0.014835906 -0.040953002 -439.01548 0 744000 -439.01548 -439.01548 0.0029984329 0.0055837 0.0016702223 0.0017413762 -439.01548 0 744100 -439.01548 -439.01548 3.7313509e-06 2.2329931e-06 1.5664971e-07 8.8044098e-06 -439.01548 0 744200 -439.01548 -439.01548 2.927571e-09 8.0630274e-08 -7.7611874e-08 5.7643131e-09 -439.01548 0 744300 -439.01548 -439.01548 -6.2723083e-08 -1.0594133e-07 -4.8613223e-09 -7.7366595e-08 -439.01548 0 744400 -439.01548 -439.01548 1.8520964e-10 1.1465414e-08 -7.9912657e-09 -2.9185189e-09 -439.01548 0 744441 -439.01548 -439.01548 -9.0502667e-10 1.4570266e-10 3.7527768e-10 -3.2360603e-09 -439.01548 0 Loop time of 0.477351 on 1 procs for 951 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 = -439.015389572 -439.015475931 -439.015475931 Force two-norm initial, final = 0.446089 5.11362e-12 Force max component initial, final = 0.428529 3.98685e-12 Final line search alpha, max atom move = 1 3.98685e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3822 | 0.3822 | 0.3822 | 0.0 | 80.07 Neigh | 0.0077891 | 0.0077891 | 0.0077891 | 0.0 | 1.63 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 4.08 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.07 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.21 Other | | 0.06656 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 744441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744441 -439.05981 -439.05981 -53.590741 225.04007 -161.20813 -224.60417 -439.05981 0 744500 -439.06042 -439.06042 2.3118118 2.3197108 1.2795547 3.3361697 -439.06042 0 744600 -439.06043 -439.06043 7.7321336 7.0422317 11.018012 5.1361573 -439.06043 0 744700 -439.06043 -439.06043 0.58719779 0.54114625 0.86485147 0.35559565 -439.06043 0 744800 -439.06043 -439.06043 0.46559637 0.45937096 0.31578997 0.62162818 -439.06043 0 744900 -439.06043 -439.06043 0.021557697 0.030161129 0.025882815 0.0086291471 -439.06043 0 744997 -439.06043 -439.06043 -0.00056388406 -0.0058998576 0.0011789475 0.0030292579 -439.06043 0 Loop time of 0.340464 on 1 procs for 556 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 = -439.059807314 -439.060434777 -439.060434777 Force two-norm initial, final = 0.448147 8.53324e-06 Force max component initial, final = 0.277218 7.26549e-06 Final line search alpha, max atom move = 1 7.26549e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25022 | 0.25022 | 0.25022 | 0.0 | 73.49 Neigh | 0.027105 | 0.027105 | 0.027105 | 0.0 | 7.96 Comm | 0.015294 | 0.015294 | 0.015294 | 0.0 | 4.49 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.22 Other | | 0.04691 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 744997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744997 -439.10768 -439.10768 -362.42282 -49.842938 -517.21956 -520.20598 -439.10768 0 745000 -439.10789 -439.10789 40.593242 -52.112713 51.532688 122.35975 -439.10789 0 745100 -439.10997 -439.10997 10.202641 12.121763 4.1094191 14.376742 -439.10997 0 745200 -439.10998 -439.10998 -13.328311 -8.6607937 -17.656912 -13.667227 -439.10998 0 745300 -439.10999 -439.10999 0.15677756 0.13732363 0.3642404 -0.031231369 -439.10999 0 745400 -439.10999 -439.10999 0.037152782 0.12401883 -0.02103146 0.0084709726 -439.10999 0 745500 -439.10999 -439.10999 0.015853078 0.026584792 0.02132538 -0.00035093979 -439.10999 0 745600 -439.10999 -439.10999 0.0069309459 0.011813042 0.0094489882 -0.00046919253 -439.10999 0 745700 -439.10999 -439.10999 2.5879983e-05 -4.8565968e-05 -0.00055649694 0.00068270286 -439.10999 0 745792 -439.10999 -439.10999 -8.0184818e-08 -1.6499121e-07 -4.283268e-08 -3.2730568e-08 -439.10999 0 Loop time of 0.512545 on 1 procs for 795 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 = -439.10768129 -439.109986245 -439.109986245 Force two-norm initial, final = 0.923325 2.47281e-10 Force max component initial, final = 0.640793 2.03146e-10 Final line search alpha, max atom move = 1 2.03146e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38829 | 0.38829 | 0.38829 | 0.0 | 75.76 Neigh | 0.040781 | 0.040781 | 0.040781 | 0.0 | 7.96 Comm | 0.020878 | 0.020878 | 0.020878 | 0.0 | 4.07 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.06 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.17 Other | | 0.06144 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 745792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745792 -439.1525 -439.1525 -550.71116 -234.21974 -721.35386 -696.55987 -439.1525 0 745800 -439.15451 -439.15451 -457.90038 -521.10361 -862.61958 10.022042 -439.15451 0 745900 -439.15625 -439.15625 1.8014068 22.97397 -24.13999 6.5702395 -439.15625 0 746000 -439.15627 -439.15627 -0.91546564 -0.63718179 -0.54767993 -1.5615352 -439.15627 0 746100 -439.15628 -439.15628 0.26637232 0.43064059 0.20662401 0.16185237 -439.15628 0 746200 -439.15628 -439.15628 -0.061901045 -0.037767539 0.036218841 -0.18415444 -439.15628 0 746300 -439.15628 -439.15628 9.0283515e-05 0.00015025355 0.00012977137 -9.1743741e-06 -439.15628 0 746400 -439.15628 -439.15628 3.579793e-06 3.5647431e-06 2.0263835e-06 5.1482525e-06 -439.15628 0 746411 -439.15628 -439.15628 -5.6900983e-07 -4.2135672e-07 -3.7885365e-07 -9.0681911e-07 -439.15628 0 Loop time of 0.445852 on 1 procs for 619 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 = -439.15249889 -439.156278904 -439.156278904 Force two-norm initial, final = 1.28933 1.3801e-09 Force max component initial, final = 0.888367 1.11651e-09 Final line search alpha, max atom move = 1 1.11651e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29961 | 0.29961 | 0.29961 | 0.0 | 67.20 Neigh | 0.044574 | 0.044574 | 0.044574 | 0.0 | 10.00 Comm | 0.030153 | 0.030153 | 0.030153 | 0.0 | 6.76 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.07 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.16 Other | | 0.07051 | | | 15.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 746411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746411 -439.18891 -439.18891 -544.77448 -219.96041 -724.73383 -689.6292 -439.18891 0 746500 -439.19261 -439.19261 1.5905689 2.4368115 2.5680302 -0.23313519 -439.19261 0 746600 -439.19265 -439.19265 -3.5354628 -3.9694729 -4.7454483 -1.8914672 -439.19265 0 746700 -439.19266 -439.19266 -0.33820643 -0.61913331 -0.35027746 -0.045208534 -439.19266 0 746800 -439.19266 -439.19266 -0.091631003 -0.067758296 -0.084707949 -0.12242677 -439.19266 0 746900 -439.19266 -439.19266 -3.9691841e-05 0.00031624246 -0.00047412313 3.880514e-05 -439.19266 0 747000 -439.19266 -439.19266 -8.8887277e-08 1.7616377e-06 2.8689736e-07 -2.3151969e-06 -439.19266 0 747100 -439.19266 -439.19266 -2.9480536e-08 -3.2596476e-08 -2.3061555e-08 -3.2783577e-08 -439.19266 0 747200 -439.19266 -439.19266 8.3890142e-09 1.0552018e-08 7.1967212e-09 7.4183036e-09 -439.19266 0 747224 -439.19266 -439.19266 3.2067278e-09 3.4551111e-09 1.4109795e-09 4.7540928e-09 -439.19266 0 Loop time of 0.479355 on 1 procs for 813 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 = -439.188905052 -439.192657676 -439.192657676 Force two-norm initial, final = 1.28225 8.61188e-12 Force max component initial, final = 0.892238 5.85153e-12 Final line search alpha, max atom move = 1 5.85153e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35357 | 0.35357 | 0.35357 | 0.0 | 73.76 Neigh | 0.042863 | 0.042863 | 0.042863 | 0.0 | 8.94 Comm | 0.020531 | 0.020531 | 0.020531 | 0.0 | 4.28 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.04 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.19 Other | | 0.06129 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 156 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 : 747224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747224 -439.21141 -439.21141 -390.83009 11.833922 -642.49002 -541.83419 -439.21141 0 747300 -439.2139 -439.2139 38.221705 67.43993 41.532074 5.6931123 -439.2139 0 747400 -439.21393 -439.21393 1.4977967 0.83237399 1.8828357 1.7781805 -439.21393 0 747500 -439.21393 -439.21393 0.27723457 -0.56898387 0.83533905 0.56534853 -439.21393 0 747600 -439.21393 -439.21393 0.054838163 0.1477789 -0.11406762 0.13080321 -439.21393 0 747700 -439.21393 -439.21393 -0.017301614 -0.030076311 -0.017825435 -0.0040030955 -439.21393 0 747800 -439.21393 -439.21393 -0.0024330632 -0.021944351 0.00731466 0.007330501 -439.21393 0 747808 -439.21393 -439.21393 -0.0004067136 0.00069625766 0.00053383601 -0.0024502345 -439.21393 0 Loop time of 0.44618 on 1 procs for 584 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 = -439.211407127 -439.213934734 -439.213934734 Force two-norm initial, final = 1.05102 8.72432e-06 Force max component initial, final = 0.790737 3.01522e-06 Final line search alpha, max atom move = 1 3.01522e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30997 | 0.30997 | 0.30997 | 0.0 | 69.47 Neigh | 0.030925 | 0.030925 | 0.030925 | 0.0 | 6.93 Comm | 0.048037 | 0.048037 | 0.048037 | 0.0 | 10.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.015308 | 0.015308 | 0.015308 | 0.0 | 3.43 Other | | 0.04179 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 747808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747808 -439.21393 -439.21393 -149.68364 381.38721 -532.59381 -297.84432 -439.21393 0 747900 -439.21512 -439.21512 9.9858504 3.4056521 14.026796 12.525103 -439.21512 0 748000 -439.21513 -439.21513 -12.611852 -12.438814 -10.665773 -14.730968 -439.21513 0 748100 -439.21513 -439.21513 -0.69646652 -0.30472105 -0.7935719 -0.99110661 -439.21513 0 748200 -439.21513 -439.21513 -0.068203737 -0.096030593 0.0038722334 -0.11245285 -439.21513 0 748300 -439.21513 -439.21513 -0.14164557 -0.14820005 -0.14627632 -0.13046034 -439.21513 0 748400 -439.21513 -439.21513 -0.047994803 -0.0391936 -0.054446994 -0.050343816 -439.21513 0 748500 -439.21513 -439.21513 -0.11037978 -0.098762909 -0.12617105 -0.10620538 -439.21513 0 748600 -439.21513 -439.21513 0.03978745 0.0034436036 0.080716743 0.035202004 -439.21513 0 748700 -439.21513 -439.21513 0.035457082 0.046282917 0.036978788 0.023109541 -439.21513 0 748800 -439.21513 -439.21513 0.036385055 0.053562236 0.029761857 0.025831073 -439.21513 0 748900 -439.21513 -439.21513 -0.010515619 0.0062212147 -0.024122391 -0.013645681 -439.21513 0 748978 -439.21513 -439.21513 -0.00024945055 -0.00022785166 -0.00022156853 -0.00029893144 -439.21513 0 Loop time of 0.633345 on 1 procs for 1170 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 = -439.213933617 -439.215134206 -439.215134206 Force two-norm initial, final = 0.892327 5.39962e-07 Force max component initial, final = 0.655337 3.67836e-07 Final line search alpha, max atom move = 1 3.67836e-07 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4945 | 0.4945 | 0.4945 | 0.0 | 78.08 Neigh | 0.025346 | 0.025346 | 0.025346 | 0.0 | 4.00 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 4.33 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.21 Other | | 0.08441 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 748978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748978 -439.19123 -439.19123 195.39543 844.77328 -389.99659 131.40961 -439.19123 0 749000 -439.19274 -439.19274 27.486644 33.210571 63.064865 -13.815504 -439.19274 0 749100 -439.19283 -439.19283 -29.049442 -32.813826 -17.717724 -36.616776 -439.19283 0 749200 -439.19285 -439.19285 -3.8216826 -4.572774 0.55170707 -7.443981 -439.19285 0 749300 -439.19285 -439.19285 0.12834605 0.1680815 0.11485713 0.10209952 -439.19285 0 749400 -439.19285 -439.19285 0.0058270116 -0.15276547 0.078285936 0.091960567 -439.19285 0 749438 -439.19285 -439.19285 0.0078880969 0.0041324672 0.0085980115 0.010933812 -439.19285 0 Loop time of 0.303994 on 1 procs for 460 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 = -439.191225474 -439.192847962 -439.192847962 Force two-norm initial, final = 1.16247 1.87989e-05 Force max component initial, final = 1.03937 1.3455e-05 Final line search alpha, max atom move = 1 1.3455e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20727 | 0.20727 | 0.20727 | 0.0 | 68.18 Neigh | 0.043849 | 0.043849 | 0.043849 | 0.0 | 14.42 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 4.76 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.07 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.17 Other | | 0.03769 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 130 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 : 749438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749438 -439.14581 -439.14581 462.10901 1089.3679 -259.61044 556.56953 -439.14581 0 749500 -439.14957 -439.14957 -64.172641 -106.80002 -61.304792 -24.413106 -439.14957 0 749600 -439.14965 -439.14965 -2.7490422 2.7044498 22.378931 -33.330507 -439.14965 0 749700 -439.14966 -439.14966 0.91139221 -2.3159455 6.3669544 -1.3168322 -439.14966 0 749800 -439.14967 -439.14967 -0.11623069 -0.061949095 -0.024810151 -0.26193282 -439.14967 0 749900 -439.14967 -439.14967 0.32732055 0.22891422 0.64599521 0.10705221 -439.14967 0 750000 -439.14967 -439.14967 0.10658522 0.061652544 0.3313664 -0.073263278 -439.14967 0 750100 -439.14967 -439.14967 0.016148907 0.026592408 0.0060033668 0.015850945 -439.14967 0 750200 -439.14967 -439.14967 0.51594805 0.78767861 0.24524368 0.51492185 -439.14967 0 750249 -439.14967 -439.14967 0.026256582 0.029819139 0.022493092 0.026457515 -439.14967 0 Loop time of 0.598437 on 1 procs for 811 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 = -439.145812715 -439.149665883 -439.149665883 Force two-norm initial, final = 1.5535 5.63753e-05 Force max component initial, final = 1.34046 3.66658e-05 Final line search alpha, max atom move = 1 3.66658e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45197 | 0.45197 | 0.45197 | 0.0 | 75.53 Neigh | 0.048176 | 0.048176 | 0.048176 | 0.0 | 8.05 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 3.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.04 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.15 Other | | 0.07465 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 138 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 : 750249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750249 -439.0914 -439.0914 524.63522 973.38732 -169.21038 769.72874 -439.0914 0 750300 -439.09688 -439.09688 3.3075764 9.4923751 23.936784 -23.50643 -439.09688 0 750400 -439.097 -439.097 2.7457508 7.430234 -3.9123101 4.7193283 -439.097 0 750500 -439.09701 -439.09701 3.2880714 1.1903459 5.6602487 3.0136197 -439.09701 0 750600 -439.09701 -439.09701 0.08693772 0.058942468 0.089559538 0.11231115 -439.09701 0 750700 -439.09701 -439.09701 -0.0058356283 -0.036525338 0.027268341 -0.0082498882 -439.09701 0 750800 -439.09701 -439.09701 -0.028807472 0.0074589762 -0.10979781 0.015916422 -439.09701 0 750822 -439.09701 -439.09701 -0.078535246 -0.11885741 -0.075613676 -0.041134653 -439.09701 0 Loop time of 0.41346 on 1 procs for 573 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 = -439.091397466 -439.097008422 -439.097008422 Force two-norm initial, final = 1.56508 0.000182102 Force max component initial, final = 1.19809 0.000146221 Final line search alpha, max atom move = 1 0.000146221 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31576 | 0.31576 | 0.31576 | 0.0 | 76.37 Neigh | 0.039033 | 0.039033 | 0.039033 | 0.0 | 9.44 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 3.70 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.15 Other | | 0.04263 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 125 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 : 750822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750822 -439.03847 -439.03847 312.02143 357.205 -95.402631 674.26193 -439.03847 0 750900 -439.04213 -439.04213 -8.2078486 14.749157 -24.776878 -14.595825 -439.04213 0 751000 -439.0422 -439.0422 -0.076635036 -0.87204695 -0.33152894 0.97367078 -439.0422 0 751100 -439.0422 -439.0422 -0.11165385 -0.30855056 -0.432442 0.40603101 -439.0422 0 751200 -439.0422 -439.0422 -0.017793525 -0.12675483 0.098857424 -0.025483166 -439.0422 0 751300 -439.0422 -439.0422 0.030198952 0.054416654 0.026275236 0.0099049667 -439.0422 0 751400 -439.0422 -439.0422 0.095412773 0.13070854 0.12994509 0.025584682 -439.0422 0 751500 -439.0422 -439.0422 0.07501778 -0.02428761 0.21333581 0.036005144 -439.0422 0 751600 -439.0422 -439.0422 0.043115782 0.059243292 0.044794015 0.025310039 -439.0422 0 751700 -439.0422 -439.0422 0.01278418 0.019853207 0.0044530208 0.014046312 -439.0422 0 751800 -439.0422 -439.0422 0.0021946057 0.010331605 -0.00693821 0.0031904219 -439.0422 0 751851 -439.0422 -439.0422 -0.0070446991 -0.017244224 0.002356703 -0.0062465768 -439.0422 0 Loop time of 0.567818 on 1 procs for 1029 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 = -439.038465805 -439.042201301 -439.042201301 Force two-norm initial, final = 0.974664 2.54058e-05 Force max component initial, final = 0.830208 2.1232e-05 Final line search alpha, max atom move = 1 2.1232e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43211 | 0.43211 | 0.43211 | 0.0 | 76.10 Neigh | 0.038863 | 0.038863 | 0.038863 | 0.0 | 6.84 Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 4.28 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.04 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.19 Other | | 0.07121 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 751851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751851 -438.9702 -438.9702 56.16181 -360.82294 -18.984344 548.29272 -438.9702 0 751900 -438.97215 -438.97215 9.1387243 11.975945 12.172751 3.2674766 -438.97215 0 752000 -438.97223 -438.97223 -3.6764575 1.9469299 -8.8084363 -4.1678662 -438.97223 0 752100 -438.97224 -438.97224 4.0367165 3.7181137 3.3235535 5.0684821 -438.97224 0 752200 -438.97224 -438.97224 0.091778497 0.44573516 0.14133309 -0.31173276 -438.97224 0 752300 -438.97224 -438.97224 -0.033997277 -0.041057329 0.011256345 -0.072190848 -438.97224 0 752400 -438.97224 -438.97224 -0.00049486661 -0.00057683552 -0.00052762165 -0.00038014266 -438.97224 0 752500 -438.97224 -438.97224 -6.4775789e-05 -8.7325226e-05 -6.3153713e-05 -4.384843e-05 -438.97224 0 752600 -438.97224 -438.97224 -2.3203431e-06 -2.1873191e-06 -1.8219955e-06 -2.9517148e-06 -438.97224 0 752700 -438.97224 -438.97224 3.7861656e-08 3.4906881e-08 3.245838e-08 4.6219706e-08 -438.97224 0 752800 -438.97224 -438.97224 2.8230741e-08 2.7780146e-08 5.0667918e-08 6.24416e-09 -438.97224 0 752840 -438.97224 -438.97224 -1.7133429e-09 3.4610795e-10 1.4054549e-09 -6.8915915e-09 -438.97224 0 Loop time of 0.656543 on 1 procs for 989 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 = -438.97020253 -438.972236184 -438.972236184 Force two-norm initial, final = 0.826474 9.39831e-12 Force max component initial, final = 0.675247 8.4843e-12 Final line search alpha, max atom move = 1 8.4843e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4845 | 0.4845 | 0.4845 | 0.0 | 73.80 Neigh | 0.046326 | 0.046326 | 0.046326 | 0.0 | 7.06 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 3.81 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.04 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.17 Other | | 0.09927 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 146 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 : 752840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752840 -438.87451 -438.87451 -55.14519 -732.66568 7.245575 559.98454 -438.87451 0 752900 -438.87665 -438.87665 -26.277021 -17.582756 -0.7043437 -60.543964 -438.87665 0 753000 -438.8767 -438.8767 -1.2789792 -0.93899194 0.015168195 -2.9131137 -438.8767 0 753100 -438.87671 -438.87671 -3.8294195 -1.0423319 -5.1013275 -5.344599 -438.87671 0 753200 -438.87671 -438.87671 1.9855171 1.0061933 2.3582784 2.5920796 -438.87671 0 753300 -438.87671 -438.87671 0.17493994 -9.8092498e-05 0.34548678 0.17943115 -438.87671 0 753400 -438.87671 -438.87671 0.02994262 0.037780027 0.02406283 0.027985002 -438.87671 0 753453 -438.87671 -438.87671 -0.066629896 -0.078958009 -0.10137161 -0.019560063 -438.87671 0 Loop time of 0.384048 on 1 procs for 613 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 = -438.874509163 -438.876708564 -438.876708564 Force two-norm initial, final = 1.14749 0.000169285 Force max component initial, final = 0.902333 0.000124807 Final line search alpha, max atom move = 1 0.000124807 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27293 | 0.27293 | 0.27293 | 0.0 | 71.07 Neigh | 0.048084 | 0.048084 | 0.048084 | 0.0 | 12.52 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 4.40 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.18 Other | | 0.04528 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 161 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 : 753453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753453 -438.7659 -438.7659 -90.644455 -841.78433 -26.90408 596.75505 -438.7659 0 753500 -438.76814 -438.76814 0.57392156 2.618698 4.4465376 -5.3434709 -438.76814 0 753600 -438.76823 -438.76823 3.4345928 7.0844225 -8.4279563 11.647312 -438.76823 0 753700 -438.76825 -438.76825 -0.17496564 -0.58578993 0.07349271 -0.012599694 -438.76825 0 753800 -438.76825 -438.76825 0.061890571 0.25998152 -0.10992617 0.035616361 -438.76825 0 753900 -438.76825 -438.76825 -0.098796521 0.018903588 -0.081774779 -0.23351837 -438.76825 0 754000 -438.76825 -438.76825 -0.035043743 -0.092610932 -0.027725652 0.015205354 -438.76825 0 754100 -438.76825 -438.76825 -0.075960955 -0.0060297384 -0.097081588 -0.12477154 -438.76825 0 754200 -438.76825 -438.76825 -0.00029037782 -0.0003399695 0.00070220542 -0.0012333694 -438.76825 0 754300 -438.76825 -438.76825 -3.6462129e-05 -6.9580333e-05 -0.00071464848 0.00067484242 -438.76825 0 754400 -438.76825 -438.76825 -6.8179727e-07 -1.0365755e-05 9.5822912e-06 -1.2619275e-06 -438.76825 0 754500 -438.76825 -438.76825 -6.3901301e-08 -1.4390987e-07 -7.006865e-09 -4.0787164e-08 -438.76825 0 754567 -438.76825 -438.76825 6.7431077e-09 -6.8668623e-10 -4.7819627e-09 2.5697972e-08 -438.76825 0 Loop time of 0.707494 on 1 procs for 1114 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 = -438.765900661 -438.768253947 -438.768253947 Force two-norm initial, final = 1.28189 3.83482e-11 Force max component initial, final = 1.03669 3.163e-11 Final line search alpha, max atom move = 1 3.163e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53452 | 0.53452 | 0.53452 | 0.0 | 75.55 Neigh | 0.06103 | 0.06103 | 0.06103 | 0.0 | 8.63 Comm | 0.027239 | 0.027239 | 0.027239 | 0.0 | 3.85 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.17 Other | | 0.08312 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 754567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754567 -438.74388 -438.74388 10.173141 -16.407585 -126.50004 173.42705 -438.74388 0 754600 -438.74403 -438.74403 -0.96819082 37.119323 -36.63023 -3.3936659 -438.74403 0 754700 -438.74405 -438.74405 -2.7406518 -1.6993549 -2.4828987 -4.0397019 -438.74405 0 754800 -438.74405 -438.74405 -0.12249788 -0.18422849 0.2380338 -0.42129895 -438.74405 0 754900 -438.74405 -438.74405 -0.021165174 -0.10742737 -0.064312955 0.1082448 -438.74405 0 755000 -438.74405 -438.74405 -0.0057702485 -0.009341993 -0.0045735331 -0.0033952193 -438.74405 0 755100 -438.74405 -438.74405 -8.1349359e-06 -2.6012188e-05 0.00011126618 -0.0001096588 -438.74405 0 755200 -438.74405 -438.74405 -1.1293124e-06 -1.6177885e-06 -2.4936224e-07 -1.5207865e-06 -438.74405 0 755300 -438.74405 -438.74405 3.7480039e-08 9.4435332e-08 -4.6455314e-08 6.4460101e-08 -438.74405 0 755400 -438.74405 -438.74405 4.3161929e-09 -9.9197347e-10 1.262407e-08 1.3164825e-09 -438.74405 0 755410 -438.74405 -438.74405 -2.6977318e-09 -1.4466289e-09 -3.2957393e-09 -3.3508271e-09 -438.74405 0 Loop time of 0.503212 on 1 procs for 843 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.743877729 -438.744045811 -438.744045811 Force two-norm initial, final = 0.269327 6.38582e-12 Force max component initial, final = 0.213573 4.1261e-12 Final line search alpha, max atom move = 1 4.1261e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38793 | 0.38793 | 0.38793 | 0.0 | 77.09 Neigh | 0.022687 | 0.022687 | 0.022687 | 0.0 | 4.51 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 4.02 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.07 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.20 Other | | 0.07101 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 755410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755410 -438.63841 -438.63841 -35.092587 -763.05146 -19.074106 676.8478 -438.63841 0 755500 -438.64101 -438.64101 -18.079246 -24.596549 -16.592457 -13.048731 -438.64101 0 755600 -438.64103 -438.64103 -0.3987094 -0.33589452 -0.73494762 -0.12528606 -438.64103 0 755700 -438.64103 -438.64103 -2.5156732 -1.2504537 -3.9590742 -2.3374917 -438.64103 0 755800 -438.64103 -438.64103 -0.026542499 0.0083176187 -0.084048228 -0.0038968869 -438.64103 0 755900 -438.64103 -438.64103 -2.6653131e-05 0.0002661449 -0.00011979108 -0.00022631321 -438.64103 0 756000 -438.64103 -438.64103 -2.3977936e-06 5.8427845e-06 -1.3206883e-05 1.7071799e-07 -438.64103 0 756100 -438.64103 -438.64103 -1.2784047e-08 1.6906348e-08 -3.9318994e-08 -1.5939495e-08 -438.64103 0 756200 -438.64103 -438.64103 1.0765243e-08 3.4742479e-08 7.4834824e-09 -9.9302327e-09 -438.64103 0 756300 -438.64103 -438.64103 4.0133711e-09 6.8824623e-09 4.0802186e-09 1.0774323e-09 -438.64103 0 756339 -438.64103 -438.64103 -5.4619665e-09 -7.9496308e-09 -3.5497238e-09 -4.8865448e-09 -438.64103 0 Loop time of 0.560161 on 1 procs for 929 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 = -438.638409492 -438.641031594 -438.641031594 Force two-norm initial, final = 1.26997 1.23583e-11 Force max component initial, final = 0.939703 9.79755e-12 Final line search alpha, max atom move = 1 9.79755e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43661 | 0.43661 | 0.43661 | 0.0 | 77.94 Neigh | 0.032362 | 0.032362 | 0.032362 | 0.0 | 5.78 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 4.04 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.05 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.17 Other | | 0.06727 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 103 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 : 756339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756339 -438.55207 -438.55207 92.622053 -493.84175 9.2175168 762.49039 -438.55207 0 756400 -438.55483 -438.55483 -154.10288 -147.93039 -139.99766 -174.38059 -438.55483 0 756500 -438.55495 -438.55495 -1.7758314 -2.2641642 -0.93497318 -2.1283567 -438.55495 0 756600 -438.55495 -438.55495 -0.95537385 -0.21863224 -1.9223515 -0.7251378 -438.55495 0 756700 -438.55495 -438.55495 -0.10535828 -0.49553137 -0.13685651 0.31631303 -438.55495 0 756800 -438.55495 -438.55495 0.024529083 0.028423454 0.036607947 0.0085558479 -438.55495 0 756815 -438.55495 -438.55495 -0.00051467227 -0.0011490393 -0.0013603883 0.00096541079 -438.55495 0 Loop time of 0.298584 on 1 procs for 476 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 = -438.552068073 -438.554950899 -438.554950899 Force two-norm initial, final = 1.13842 3.08506e-06 Force max component initial, final = 0.939014 1.67521e-06 Final line search alpha, max atom move = 1 1.67521e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21209 | 0.21209 | 0.21209 | 0.0 | 71.03 Neigh | 0.037256 | 0.037256 | 0.037256 | 0.0 | 12.48 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 4.51 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.06 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.16 Other | | 0.03512 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 756815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756815 -438.48361 -438.48361 157.64798 -319.30457 32.014697 760.23382 -438.48361 0 756900 -438.48624 -438.48624 -3.808049 -6.2733277 -8.6909944 3.5401751 -438.48624 0 757000 -438.4863 -438.4863 1.2950322 -15.303043 12.870714 6.3174262 -438.4863 0 757100 -438.48631 -438.48631 0.68833869 1.6552607 0.46982472 -0.060069313 -438.48631 0 757200 -438.48631 -438.48631 -0.012716471 -0.013986426 -0.014525393 -0.0096375944 -438.48631 0 757300 -438.48631 -438.48631 -0.046226426 -0.032331767 -0.06614971 -0.040197803 -438.48631 0 757400 -438.48631 -438.48631 3.728008e-06 -2.0145545e-05 -1.9866403e-06 3.3316209e-05 -438.48631 0 757500 -438.48631 -438.48631 2.4002214e-08 -3.3254893e-07 7.046845e-07 -3.0012892e-07 -438.48631 0 757514 -438.48631 -438.48631 1.7140873e-08 6.5438152e-08 -3.5569791e-07 3.4168238e-07 -438.48631 0 Loop time of 0.499804 on 1 procs for 699 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 = -438.483610916 -438.486313326 -438.486313326 Force two-norm initial, final = 1.03824 6.15157e-10 Force max component initial, final = 0.936311 4.38088e-10 Final line search alpha, max atom move = 1 4.38088e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35874 | 0.35874 | 0.35874 | 0.0 | 71.78 Neigh | 0.042784 | 0.042784 | 0.042784 | 0.0 | 8.56 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 3.78 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.05 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.15 Other | | 0.07838 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 152 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 : 757514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757514 -438.43157 -438.43157 192.65458 -180.4101 45.073923 713.29991 -438.43157 0 757600 -438.43382 -438.43382 0.2173046 -1.0151516 -3.056366 4.7234314 -438.43382 0 757700 -438.43388 -438.43388 3.56393 3.4744898 6.0742446 1.1430555 -438.43388 0 757800 -438.43388 -438.43388 1.4313056 1.5204177 0.49280105 2.2806979 -438.43388 0 757900 -438.43388 -438.43388 -0.086181247 -0.18723654 0.0010740436 -0.072381246 -438.43388 0 758000 -438.43388 -438.43388 -0.0019475339 -0.0418532 -0.0048259743 0.040836573 -438.43388 0 758100 -438.43388 -438.43388 0.00052957146 -0.00029368589 -0.000154339 0.0020367393 -438.43388 0 758200 -438.43388 -438.43388 0.00010903292 -0.0010124297 0.001059758 0.00027977041 -438.43388 0 758300 -438.43388 -438.43388 9.6557021e-08 -5.0579902e-07 -4.9016333e-08 8.4448641e-07 -438.43388 0 758400 -438.43388 -438.43388 2.8287738e-09 -3.5369692e-11 -4.6222463e-09 1.3143937e-08 -438.43388 0 758466 -438.43388 -438.43388 3.2485908e-10 -1.6053463e-09 6.062408e-10 1.9736828e-09 -438.43388 0 Loop time of 0.579914 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 = -438.431573123 -438.433884516 -438.433884516 Force two-norm initial, final = 0.930073 3.74359e-12 Force max component initial, final = 0.87861 2.43066e-12 Final line search alpha, max atom move = 1 2.43066e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43728 | 0.43728 | 0.43728 | 0.0 | 75.41 Neigh | 0.044882 | 0.044882 | 0.044882 | 0.0 | 7.74 Comm | 0.024535 | 0.024535 | 0.024535 | 0.0 | 4.23 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.04 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.18 Other | | 0.07195 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 758466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758466 -438.39453 -438.39453 184.56135 -93.083811 44.556655 602.2112 -438.39453 0 758500 -438.39604 -438.39604 30.860304 -29.535576 61.313871 60.802617 -438.39604 0 758600 -438.39616 -438.39616 1.599908 0.75347019 1.2322092 2.8140447 -438.39616 0 758700 -438.39618 -438.39618 -1.5262424 -0.65218215 -1.5450894 -2.3814557 -438.39618 0 758800 -438.39618 -438.39618 -0.024663938 0.083905946 -0.21627942 0.058381657 -438.39618 0 758900 -438.39618 -438.39618 0.0021780302 0.00081890543 0.001520129 0.0041950563 -438.39618 0 759000 -438.39618 -438.39618 5.9984321e-06 -1.4588665e-05 2.5737212e-05 6.8467488e-06 -438.39618 0 759100 -438.39618 -438.39618 -1.6593267e-07 -2.1880117e-07 -1.0555867e-07 -1.7343818e-07 -438.39618 0 759200 -438.39618 -438.39618 -3.0876663e-08 -3.300633e-08 -5.4740244e-08 -4.8834166e-09 -438.39618 0 759276 -438.39618 -438.39618 2.3068914e-09 2.0363612e-09 1.4251652e-09 3.4591477e-09 -438.39618 0 Loop time of 0.549737 on 1 procs for 810 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 = -438.39452679 -438.396175814 -438.396175814 Force two-norm initial, final = 0.772243 5.52011e-12 Force max component initial, final = 0.741874 4.26089e-12 Final line search alpha, max atom move = 1 4.26089e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42722 | 0.42722 | 0.42722 | 0.0 | 77.71 Neigh | 0.033749 | 0.033749 | 0.033749 | 0.0 | 6.14 Comm | 0.028617 | 0.028617 | 0.028617 | 0.0 | 5.21 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.04 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.18 Other | | 0.05898 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 759276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759276 -438.37053 -438.37053 141.78578 -50.172329 34.613221 440.91645 -438.37053 0 759300 -438.37135 -438.37135 -75.844068 -87.541583 -67.733686 -72.256934 -438.37135 0 759400 -438.37142 -438.37142 -2.6781456 -1.5898928 -2.1890093 -4.2555347 -438.37142 0 759500 -438.37142 -438.37142 0.19341801 0.70839957 -0.32311143 0.19496588 -438.37142 0 759600 -438.37142 -438.37142 0.099392791 0.18494461 -0.090058406 0.20329217 -438.37142 0 759700 -438.37142 -438.37142 -0.079083139 -0.14216956 -0.088921233 -0.0061586264 -438.37142 0 759800 -438.37142 -438.37142 0.001820008 0.012897254 0.0049686796 -0.01240591 -438.37142 0 759831 -438.37142 -438.37142 0.011574444 0.0022371278 0.0041530939 0.028333112 -438.37142 0 Loop time of 0.291465 on 1 procs for 555 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 = -438.37053232 -438.371423838 -438.371423838 Force two-norm initial, final = 0.563109 3.7832e-05 Force max component initial, final = 0.543239 3.49057e-05 Final line search alpha, max atom move = 1 3.49057e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22097 | 0.22097 | 0.22097 | 0.0 | 75.81 Neigh | 0.025606 | 0.025606 | 0.025606 | 0.0 | 8.79 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 4.12 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.06 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.18 Other | | 0.0322 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 759831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759831 -438.3574 -438.3574 92.521711 -18.520036 23.878184 272.20699 -438.3574 0 759900 -438.35775 -438.35775 -24.315418 -27.095665 -29.845996 -16.004593 -438.35775 0 760000 -438.35775 -438.35775 -1.3726641 -1.2128345 -1.8475043 -1.0576536 -438.35775 0 760100 -438.35776 -438.35776 2.9111483 3.8817882 1.428751 3.4229056 -438.35776 0 760200 -438.35776 -438.35776 0.39677474 0.26288722 0.16207867 0.76535835 -438.35776 0 760300 -438.35776 -438.35776 0.31763785 0.41085015 -0.048838012 0.5909014 -438.35776 0 760400 -438.35776 -438.35776 0.14482687 0.014321912 0.32376611 0.096392577 -438.35776 0 760500 -438.35776 -438.35776 0.056505746 0.0089060805 0.046799745 0.11381141 -438.35776 0 760600 -438.35776 -438.35776 -0.008464061 -0.0053008882 -0.015597271 -0.0044940234 -438.35776 0 760700 -438.35776 -438.35776 -0.0003465099 9.0487315e-05 -0.00087162525 -0.00025839177 -438.35776 0 760800 -438.35776 -438.35776 -5.1754261e-06 -3.0600365e-05 2.5537475e-05 -1.0463388e-05 -438.35776 0 760853 -438.35776 -438.35776 1.7064394e-05 5.055257e-05 2.9266343e-05 -2.8625732e-05 -438.35776 0 Loop time of 0.471012 on 1 procs for 1022 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 = -438.357396947 -438.357757283 -438.357757283 Force two-norm initial, final = 0.347211 8.65765e-08 Force max component initial, final = 0.335409 6.22965e-08 Final line search alpha, max atom move = 1 6.22965e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36931 | 0.36931 | 0.36931 | 0.0 | 78.41 Neigh | 0.022162 | 0.022162 | 0.022162 | 0.0 | 4.71 Comm | 0.019118 | 0.019118 | 0.019118 | 0.0 | 4.06 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.07 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.19 Other | | 0.05922 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 760853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760853 -438.35335 -438.35335 33.113728 -3.0370933 8.8957506 93.482526 -438.35335 0 760900 -438.35343 -438.35343 -5.8706251 -0.15858499 -17.298464 -0.15482637 -438.35343 0 761000 -438.35343 -438.35343 -0.22692892 -0.515438 -0.012445848 -0.15290289 -438.35343 0 761100 -438.35343 -438.35343 -1.4193131 -1.8469581 -0.83301718 -1.5779641 -438.35343 0 761200 -438.35343 -438.35343 -1.9375654 -2.2619344 -1.3140014 -2.2367603 -438.35343 0 761300 -438.35343 -438.35343 0.10696253 0.028465175 0.1191205 0.1733019 -438.35343 0 761400 -438.35343 -438.35343 0.013323822 0.041213574 -0.011951852 0.010709745 -438.35343 0 761500 -438.35343 -438.35343 0.048054258 0.096269309 0.033292909 0.014600555 -438.35343 0 761600 -438.35343 -438.35343 -0.00012702664 -0.0011186102 0.0021173138 -0.0013797835 -438.35343 0 761700 -438.35343 -438.35343 -1.3275397e-05 -0.00010925524 -4.5943635e-05 0.00011537268 -438.35343 0 761738 -438.35343 -438.35343 -1.5916516e-06 -2.1801394e-05 2.5967085e-05 -8.9406454e-06 -438.35343 0 Loop time of 0.39398 on 1 procs for 885 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 = -438.35334894 -438.353433288 -438.353433288 Force two-norm initial, final = 0.122389 4.33644e-08 Force max component initial, final = 0.115194 3.19987e-08 Final line search alpha, max atom move = 1 3.19987e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31482 | 0.31482 | 0.31482 | 0.0 | 79.91 Neigh | 0.01235 | 0.01235 | 0.01235 | 0.0 | 3.13 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 4.00 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.06 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.18 Other | | 0.0501 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 52 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 : 761738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761738 -438.35758 -438.35758 -31.023885 3.8386205 -8.2483573 -88.661918 -438.35758 0 761800 -438.35765 -438.35765 3.1368234 -0.40263916 3.4603181 6.3527913 -438.35765 0 761900 -438.35766 -438.35766 -0.22628862 -0.26318344 -0.36069261 -0.054989812 -438.35766 0 762000 -438.35766 -438.35766 -0.074006575 -0.087055658 -0.13127765 -0.003686415 -438.35766 0 762100 -438.35766 -438.35766 0.0012768148 0.015059207 0.0067526741 -0.017981437 -438.35766 0 762200 -438.35766 -438.35766 -0.035158451 -0.022411256 -0.030776717 -0.052287378 -438.35766 0 762300 -438.35766 -438.35766 -0.023989069 0.031163699 -0.023332897 -0.079798011 -438.35766 0 762400 -438.35766 -438.35766 -0.007048491 -0.0023306419 -0.008228348 -0.010586483 -438.35766 0 762500 -438.35766 -438.35766 -0.0010705878 -0.00089207683 -0.001360834 -0.00095885255 -438.35766 0 762537 -438.35766 -438.35766 -1.0959256e-05 -0.00016889449 -0.00058726145 0.00072327817 -438.35766 0 Loop time of 0.750669 on 1 procs for 799 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 = -438.357575953 -438.357656737 -438.357656737 Force two-norm initial, final = 0.116249 1.18036e-06 Force max component initial, final = 0.109256 8.91292e-07 Final line search alpha, max atom move = 1 8.91292e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60816 | 0.60816 | 0.60816 | 0.0 | 81.02 Neigh | 0.022947 | 0.022947 | 0.022947 | 0.0 | 3.06 Comm | 0.056411 | 0.056411 | 0.056411 | 0.0 | 7.51 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Other | | 0.06214 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 762537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762537 -438.37086 -438.37086 -87.256224 20.137457 -21.968498 -259.93763 -438.37086 0 762600 -438.37119 -438.37119 -1.3969062 -3.1444283 -0.10350861 -0.9427817 -438.37119 0 762700 -438.37121 -438.37121 -0.14425419 -0.42891892 -0.5435913 0.53974765 -438.37121 0 762800 -438.37121 -438.37121 -3.2586471 -5.0394569 -3.1414615 -1.595023 -438.37121 0 762900 -438.37121 -438.37121 -0.0021506612 0.30637984 0.00036924872 -0.31320108 -438.37121 0 763000 -438.37121 -438.37121 -0.014353575 -0.038686493 -0.017958341 0.013584108 -438.37121 0 763100 -438.37121 -438.37121 -0.034601197 -0.048009589 -0.055873825 7.9822897e-05 -438.37121 0 763200 -438.37121 -438.37121 -0.012536299 -0.039962639 0.0022586136 9.5128937e-05 -438.37121 0 763300 -438.37121 -438.37121 -3.4118542e-05 -3.3015332e-05 -4.5828864e-05 -2.3511429e-05 -438.37121 0 763400 -438.37121 -438.37121 -6.1965589e-06 0.00017020079 -0.00012146574 -6.7324718e-05 -438.37121 0 763495 -438.37121 -438.37121 1.2790569e-05 1.5594316e-05 1.0616927e-05 1.2160464e-05 -438.37121 0 Loop time of 0.612487 on 1 procs for 958 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 = -438.370863969 -438.371206971 -438.371206971 Force two-norm initial, final = 0.331549 2.76911e-08 Force max component initial, final = 0.32031 1.92142e-08 Final line search alpha, max atom move = 1 1.92142e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48679 | 0.48679 | 0.48679 | 0.0 | 79.48 Neigh | 0.043775 | 0.043775 | 0.043775 | 0.0 | 7.15 Comm | 0.018524 | 0.018524 | 0.018524 | 0.0 | 3.02 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.05 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.14 Other | | 0.06225 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 92 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 : 763495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763495 -438.39498 -438.39498 -131.1528 52.582654 -30.734365 -415.3067 -438.39498 0 763500 -438.3951 -438.3951 -94.737793 -60.207181 -44.176005 -179.83019 -438.3951 0 763600 -438.39582 -438.39582 -10.211102 -18.649926 -2.8683647 -9.1150162 -438.39582 0 763700 -438.39582 -438.39582 0.16546167 -0.34165095 0.2448857 0.59315027 -438.39582 0 763800 -438.39582 -438.39582 0.11627398 0.10407271 0.29916962 -0.054420375 -438.39582 0 763900 -438.39582 -438.39582 0.10944936 0.092930941 0.1000893 0.13532783 -438.39582 0 764000 -438.39582 -438.39582 -0.048091448 -0.022460691 -0.030122715 -0.091690937 -438.39582 0 764100 -438.39582 -438.39582 2.6789303e-05 1.2160272e-05 3.3798212e-05 3.4409424e-05 -438.39582 0 764200 -438.39582 -438.39582 -1.6643471e-07 -1.629119e-07 -1.6216829e-07 -1.7422393e-07 -438.39582 0 764283 -438.39582 -438.39582 -1.4838753e-07 -1.9668284e-08 -1.1695975e-07 -3.0853456e-07 -438.39582 0 Loop time of 0.551692 on 1 procs for 788 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 = -438.394982027 -438.395823305 -438.395823305 Force two-norm initial, final = 0.530731 4.08905e-10 Force max component initial, final = 0.511734 3.80199e-10 Final line search alpha, max atom move = 1 3.80199e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45595 | 0.45595 | 0.45595 | 0.0 | 82.65 Neigh | 0.027222 | 0.027222 | 0.027222 | 0.0 | 4.93 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.11 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.04 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.14 Other | | 0.05041 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 107 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 : 764283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764283 -438.43184 -438.43184 -166.36477 97.259059 -38.194401 -558.15897 -438.43184 0 764300 -438.43312 -438.43312 -53.620563 45.868599 21.705168 -228.43546 -438.43312 0 764400 -438.43335 -438.43335 -1.7910873 -4.4894219 -4.0220854 3.1382454 -438.43335 0 764500 -438.43338 -438.43338 0.21158798 0.10035534 0.25507727 0.27933132 -438.43338 0 764600 -438.43338 -438.43338 -0.07726308 0.059173149 -0.16640181 -0.12456058 -438.43338 0 764700 -438.43338 -438.43338 -0.040296769 -0.204958 0.01475829 0.069309404 -438.43338 0 764800 -438.43338 -438.43338 -0.25227252 -0.17488694 -0.32514393 -0.25678667 -438.43338 0 764863 -438.43338 -438.43338 0.013037693 -0.0023153185 0.0026452599 0.038783139 -438.43338 0 Loop time of 0.330633 on 1 procs for 580 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 = -438.431840473 -438.433379812 -438.433379812 Force two-norm initial, final = 0.717209 5.94505e-05 Force max component initial, final = 0.687691 4.77891e-05 Final line search alpha, max atom move = 1 4.77891e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24036 | 0.24036 | 0.24036 | 0.0 | 72.70 Neigh | 0.035084 | 0.035084 | 0.035084 | 0.0 | 10.61 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 4.54 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.05 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.20 Other | | 0.03934 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 132 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 : 764863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764863 -438.48351 -438.48351 -167.12603 186.93205 -36.928177 -651.38196 -438.48351 0 764900 -438.48545 -438.48545 -10.137775 -10.63644 -11.170948 -8.6059364 -438.48545 0 765000 -438.4856 -438.4856 -4.8823732 -7.2158629 -7.1439672 -0.28728961 -438.4856 0 765100 -438.48563 -438.48563 -0.10669501 3.4110125 -3.8357715 0.10467398 -438.48563 0 765200 -438.48565 -438.48565 0.70544929 1.2614965 1.115999 -0.26114763 -438.48565 0 765300 -438.48565 -438.48565 -0.026132496 -0.030627451 -0.012132286 -0.03563775 -438.48565 0 765400 -438.48565 -438.48565 0.035261279 0.032363928 0.070078418 0.0033414915 -438.48565 0 765499 -438.48565 -438.48565 -0.015024769 -0.0044243162 -0.017613763 -0.023036227 -438.48565 0 Loop time of 0.338799 on 1 procs for 636 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 = -438.483512796 -438.485647612 -438.485647612 Force two-norm initial, final = 0.85542 3.68158e-05 Force max component initial, final = 0.80245 2.83838e-05 Final line search alpha, max atom move = 1 2.83838e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23269 | 0.23269 | 0.23269 | 0.0 | 68.68 Neigh | 0.054103 | 0.054103 | 0.054103 | 0.0 | 15.97 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 4.70 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.05 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.16 Other | | 0.03536 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 222 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 : 765499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765499 -438.55166 -438.55166 -126.75913 327.41806 -23.2362 -684.45926 -438.55166 0 765500 -438.55193 -438.55193 321.30361 499.14336 308.32288 156.44458 -438.55193 0 765600 -438.55407 -438.55407 -16.13138 1.7314584 -11.849398 -38.2762 -438.55407 0 765700 -438.55411 -438.55411 -1.017041 0.51495722 0.19806229 -3.7641426 -438.55411 0 765800 -438.55412 -438.55412 1.0425019 0.69934192 -0.79583001 3.2239937 -438.55412 0 765900 -438.55413 -438.55413 0.50319312 0.84814848 0.24081611 0.42061478 -438.55413 0 766000 -438.55413 -438.55413 0.05492073 0.04091543 0.055892443 0.067954316 -438.55413 0 766100 -438.55413 -438.55413 0.018441612 -0.0057775282 -0.014959079 0.076061443 -438.55413 0 766200 -438.55413 -438.55413 0.08493957 0.13161323 0.1038655 0.019339974 -438.55413 0 766300 -438.55413 -438.55413 -0.0078901513 -0.0080670742 -0.0050562574 -0.010547122 -438.55413 0 766400 -438.55413 -438.55413 -0.002200794 -0.0011951259 -0.0059312261 0.00052397004 -438.55413 0 766500 -438.55413 -438.55413 -0.00019588917 -0.00025609413 0.00042412357 -0.00075569695 -438.55413 0 766600 -438.55413 -438.55413 -1.0932529e-08 5.7795645e-07 -2.4228078e-06 1.8120537e-06 -438.55413 0 766700 -438.55413 -438.55413 4.5912238e-09 -1.627554e-08 1.2763572e-08 1.728564e-08 -438.55413 0 766774 -438.55413 -438.55413 8.2594255e-10 -3.6077196e-09 -3.2124966e-09 9.2980438e-09 -438.55413 0 Loop time of 0.692214 on 1 procs for 1275 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 = -438.551661787 -438.554126903 -438.554126903 Force two-norm initial, final = 0.953509 1.36508e-11 Force max component initial, final = 0.843086 1.14559e-11 Final line search alpha, max atom move = 1 1.14559e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53725 | 0.53725 | 0.53725 | 0.0 | 77.61 Neigh | 0.03964 | 0.03964 | 0.03964 | 0.0 | 5.73 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 3.80 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.06 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.18 Other | | 0.08739 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 766774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766774 -438.63747 -438.63747 -59.324895 499.04267 -0.15773731 -676.85961 -438.63747 0 766800 -438.63972 -438.63972 27.813218 -20.727755 55.598198 48.569212 -438.63972 0 766900 -438.64002 -438.64002 44.953995 27.176358 77.349836 30.335792 -438.64002 0 767000 -438.64007 -438.64007 -2.2432394 -4.5711919 -3.8411565 1.6826301 -438.64007 0 767100 -438.64007 -438.64007 -0.023105191 0.11011018 0.030112726 -0.20953848 -438.64007 0 767200 -438.64007 -438.64007 0.46391763 -0.092390777 0.94342935 0.54071432 -438.64007 0 767300 -438.64007 -438.64007 0.00026217769 0.001899352 -0.00034023478 -0.00077258416 -438.64007 0 767400 -438.64007 -438.64007 1.5956905e-05 -2.40965e-05 3.2110797e-05 3.9856417e-05 -438.64007 0 767471 -438.64007 -438.64007 5.6833052e-06 6.4354924e-06 -4.2416404e-06 1.4856063e-05 -438.64007 0 Loop time of 0.371538 on 1 procs for 697 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 = -438.637468831 -438.640066907 -438.640066907 Force two-norm initial, final = 1.05151 2.90536e-08 Force max component initial, final = 0.833627 1.83036e-08 Final line search alpha, max atom move = 1 1.83036e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26574 | 0.26574 | 0.26574 | 0.0 | 71.52 Neigh | 0.041855 | 0.041855 | 0.041855 | 0.0 | 11.27 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 4.66 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.05 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.17 Other | | 0.04581 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 159 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 : 767471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767471 -438.74062 -438.74062 54.670972 752.88226 24.402242 -613.27159 -438.74062 0 767500 -438.74277 -438.74277 -16.438787 -2.2267662 -15.885946 -31.203649 -438.74277 0 767600 -438.74303 -438.74303 -24.457687 -20.71901 -42.826235 -9.8278158 -438.74303 0 767700 -438.74305 -438.74305 2.6568096 -0.56608088 3.6799391 4.8565707 -438.74305 0 767800 -438.74305 -438.74305 0.49991043 1.2036865 1.4042756 -1.1082308 -438.74305 0 767900 -438.74305 -438.74305 0.11197577 -0.037824666 0.63919905 -0.26544706 -438.74305 0 768000 -438.74305 -438.74305 -0.0032067411 -0.0028401075 -0.0027219173 -0.0040581985 -438.74305 0 768100 -438.74305 -438.74305 -6.8605483e-05 -0.00037736308 -0.00014158816 0.00031313479 -438.74305 0 768200 -438.74305 -438.74305 -1.3417614e-08 -2.7420178e-08 -4.336177e-08 3.0529105e-08 -438.74305 0 768300 -438.74305 -438.74305 1.1264554e-08 1.4922639e-08 5.5644536e-09 1.3306571e-08 -438.74305 0 768312 -438.74305 -438.74305 1.9903353e-08 2.3159539e-08 1.9259129e-08 1.7291392e-08 -438.74305 0 Loop time of 0.427618 on 1 procs for 841 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 = -438.740624003 -438.743052644 -438.743052644 Force two-norm initial, final = 1.20693 4.31603e-11 Force max component initial, final = 0.927181 2.84991e-11 Final line search alpha, max atom move = 1 2.84991e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31926 | 0.31926 | 0.31926 | 0.0 | 74.66 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 8.44 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 4.39 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.06 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.18 Other | | 0.05247 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 156 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 : 768312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768312 -438.85371 -438.85371 116.6044 905.89794 9.6180321 -565.70278 -438.85371 0 768400 -438.85599 -438.85599 6.3380602 7.3316115 7.0226628 4.6599063 -438.85599 0 768500 -438.85605 -438.85605 -1.3044065 -2.4563863 -2.1165206 0.65968753 -438.85605 0 768600 -438.85606 -438.85606 -2.4996766 -1.8016011 -1.1328439 -4.5645847 -438.85606 0 768700 -438.85606 -438.85606 0.15936141 0.081610858 0.32194906 0.074524316 -438.85606 0 768800 -438.85606 -438.85606 -0.0010527766 -0.0040890007 -0.0037111041 0.0046417751 -438.85606 0 768881 -438.85606 -438.85606 0.00040344402 -0.00063593258 0.0063709179 -0.0045246533 -438.85606 0 Loop time of 0.340791 on 1 procs for 569 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 = -438.853705617 -438.856061093 -438.856061093 Force two-norm initial, final = 1.3232 9.96279e-06 Force max component initial, final = 1.11562 7.84879e-06 Final line search alpha, max atom move = 1 7.84879e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24759 | 0.24759 | 0.24759 | 0.0 | 72.65 Neigh | 0.044866 | 0.044866 | 0.044866 | 0.0 | 13.17 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 4.37 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.16 Other | | 0.03277 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 182 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 : 768881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768881 -438.9593 -438.9593 72.183391 814.95057 -35.287156 -563.11324 -438.9593 0 768900 -438.96126 -438.96126 -25.192434 -19.01568 -5.6395526 -50.92207 -438.96126 0 769000 -438.96171 -438.96171 -29.239603 -36.971244 -9.5251643 -41.2224 -438.96171 0 769100 -438.96172 -438.96172 -0.19097041 -2.6092147 1.6933526 0.34295088 -438.96172 0 769200 -438.96172 -438.96172 -1.3731794 -2.1085479 -1.9778616 -0.033128609 -438.96172 0 769300 -438.96173 -438.96173 0.017511052 0.03032949 0.023669068 -0.0014654012 -438.96173 0 769400 -438.96173 -438.96173 -0.0013883928 -0.0019890949 -0.002962959 0.0007868754 -438.96173 0 769500 -438.96173 -438.96173 0.0032538472 0.0038348442 0.0026993711 0.0032273263 -438.96173 0 769519 -438.96173 -438.96173 -0.00039055541 -0.0003963149 -0.001787159 0.0010118077 -438.96173 0 Loop time of 0.406111 on 1 procs for 638 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 = -438.959304763 -438.961725093 -438.961725093 Force two-norm initial, final = 1.22947 2.93706e-06 Force max component initial, final = 1.00366 2.2018e-06 Final line search alpha, max atom move = 1 2.2018e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23463 | 0.23463 | 0.23463 | 0.0 | 57.77 Neigh | 0.1098 | 0.1098 | 0.1098 | 0.0 | 27.04 Comm | 0.026465 | 0.026465 | 0.026465 | 0.0 | 6.52 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.05 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.13 Other | | 0.03448 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 769519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769519 -439.04317 -439.04317 -91.677831 373.02034 -27.614928 -620.4389 -439.04317 0 769600 -439.04599 -439.04599 16.932252 38.615906 10.53894 1.6419086 -439.04599 0 769700 -439.04612 -439.04612 -6.8454288 0.46571794 -12.18409 -8.8179142 -439.04612 0 769800 -439.04614 -439.04614 -2.4292845 -0.13250996 -3.6286694 -3.5266741 -439.04614 0 769900 -439.04614 -439.04614 -0.01278757 0.054882455 -0.22466076 0.1314156 -439.04614 0 770000 -439.04614 -439.04614 0.039790122 0.18948664 -0.040982308 -0.029133963 -439.04614 0 770100 -439.04614 -439.04614 0.078010959 0.085515517 0.076235537 0.072281824 -439.04614 0 770200 -439.04614 -439.04614 -0.035895125 -0.04246475 0.019625594 -0.084846219 -439.04614 0 770300 -439.04614 -439.04614 0.0086969481 0.0065656689 0.026942065 -0.0074168897 -439.04614 0 770400 -439.04614 -439.04614 0.004456212 0.0068638794 0.0038200148 0.0026847419 -439.04614 0 770500 -439.04614 -439.04614 2.0069325e-05 -9.5149582e-05 -3.424397e-05 0.00018960153 -439.04614 0 770600 -439.04614 -439.04614 1.2710933e-07 8.1856765e-07 -4.0195714e-07 -3.528251e-08 -439.04614 0 770629 -439.04614 -439.04614 -7.5610865e-07 -7.5257064e-07 -7.3438604e-07 -7.8136926e-07 -439.04614 0 Loop time of 0.632603 on 1 procs for 1110 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.043173 -439.046136508 -439.046136508 Force two-norm initial, final = 0.908851 1.63183e-09 Force max component initial, final = 0.764136 9.62751e-10 Final line search alpha, max atom move = 1 9.62751e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48078 | 0.48078 | 0.48078 | 0.0 | 76.00 Neigh | 0.04353 | 0.04353 | 0.04353 | 0.0 | 6.88 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 3.86 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.05 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.17 Other | | 0.08248 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 186 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 : 770629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770629 -439.11149 -439.11149 -421.08416 -474.19789 27.493243 -816.54782 -439.11149 0 770700 -439.11728 -439.11728 49.697025 32.765905 17.092546 99.232623 -439.11728 0 770800 -439.11755 -439.11755 6.4189423 12.308832 -13.502826 20.450821 -439.11755 0 770900 -439.11756 -439.11756 -3.7583598 -2.0702979 -3.4547619 -5.7500196 -439.11756 0 771000 -439.11756 -439.11756 -0.23069341 -0.30894171 0.25139035 -0.63452887 -439.11756 0 771100 -439.11756 -439.11756 0.24523465 0.16053639 0.12915363 0.44601393 -439.11756 0 771200 -439.11756 -439.11756 0.02151779 0.017271234 0.0036398692 0.043642268 -439.11756 0 771300 -439.11756 -439.11756 0.0034423613 0.0078644187 -0.0048169554 0.0072796207 -439.11756 0 771400 -439.11756 -439.11756 -3.2075562e-07 -2.2263948e-05 2.0605689e-05 6.9599209e-07 -439.11756 0 771500 -439.11756 -439.11756 1.1251198e-07 7.8339526e-08 -9.3942826e-09 2.6859069e-07 -439.11756 0 771539 -439.11756 -439.11756 -6.0590623e-10 -5.0214729e-09 -5.6541697e-10 3.7691712e-09 -439.11756 0 Loop time of 0.511445 on 1 procs for 910 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 = -439.111493439 -439.117564655 -439.117564655 Force two-norm initial, final = 1.19111 9.79254e-12 Force max component initial, final = 1.00558 6.18325e-12 Final line search alpha, max atom move = 1 6.18325e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39436 | 0.39436 | 0.39436 | 0.0 | 77.11 Neigh | 0.040315 | 0.040315 | 0.040315 | 0.0 | 7.88 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 4.05 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.08 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.16 Other | | 0.05483 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 164 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 : 771539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771539 -439.17825 -439.17825 -692.03337 -1189.99 92.345017 -978.45514 -439.17825 0 771600 -439.18687 -439.18687 -6.0172443 -4.2306589 -0.86138251 -12.959692 -439.18687 0 771700 -439.18723 -439.18723 -3.0919975 -1.5965051 -2.3631299 -5.3163575 -439.18723 0 771800 -439.18724 -439.18724 -0.53933148 0.21502657 -0.81629144 -1.0167296 -439.18724 0 771900 -439.18724 -439.18724 0.25475703 0.2628147 0.21205212 0.28940427 -439.18724 0 772000 -439.18724 -439.18724 -0.015669388 -0.048701086 -0.058134494 0.059827415 -439.18724 0 772100 -439.18724 -439.18724 -0.025244018 0.021294122 0.038461117 -0.13548729 -439.18724 0 772200 -439.18724 -439.18724 -0.010664525 -0.010944477 -0.03248698 0.011437882 -439.18724 0 772300 -439.18724 -439.18724 -0.018813125 -0.018715326 -0.016259328 -0.021464722 -439.18724 0 772400 -439.18724 -439.18724 -4.7891784e-07 -3.4284072e-06 -1.0132211e-05 1.2123865e-05 -439.18724 0 772456 -439.18724 -439.18724 -7.0325604e-08 -2.9941205e-07 -2.4047166e-07 3.289069e-07 -439.18724 0 Loop time of 0.509562 on 1 procs for 917 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 = -439.178247742 -439.187242605 -439.187242605 Force two-norm initial, final = 1.92531 6.29467e-10 Force max component initial, final = 1.465 4.04866e-10 Final line search alpha, max atom move = 1 4.04866e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38025 | 0.38025 | 0.38025 | 0.0 | 74.62 Neigh | 0.041835 | 0.041835 | 0.041835 | 0.0 | 8.21 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 3.71 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.05 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.15 Other | | 0.06753 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 772456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772456 -439.23882 -439.23882 -634.74773 -1252.3372 182.51764 -834.42368 -439.23882 0 772500 -439.24519 -439.24519 -15.173532 -14.589109 -13.419491 -17.511996 -439.24519 0 772600 -439.24554 -439.24554 7.9674121 -14.99832 19.230858 19.669698 -439.24554 0 772700 -439.24561 -439.24561 6.3733974 7.5535125 7.1654784 4.4012014 -439.24561 0 772800 -439.24562 -439.24562 0.50528607 0.49925357 0.49738724 0.51921739 -439.24562 0 772900 -439.24562 -439.24562 0.26971748 2.3618797 -2.9579794 1.4052521 -439.24562 0 773000 -439.24562 -439.24562 0.0028198875 0.00044486504 0.0013150606 0.0066997368 -439.24562 0 773074 -439.24562 -439.24562 -2.1030135e-06 -3.0970318e-05 0.00010243997 -7.777869e-05 -439.24562 0 Loop time of 0.338452 on 1 procs for 618 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 = -439.238816618 -439.245624951 -439.245624951 Force two-norm initial, final = 1.88515 1.64511e-07 Force max component initial, final = 1.54103 1.25906e-07 Final line search alpha, max atom move = 1 1.25906e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22943 | 0.22943 | 0.22943 | 0.0 | 67.79 Neigh | 0.058006 | 0.058006 | 0.058006 | 0.0 | 17.14 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 4.70 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.05 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.15 Other | | 0.03443 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 239 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 : 773074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773074 -439.27505 -439.27505 -318.419 -917.6125 334.21265 -371.85714 -439.27505 0 773100 -439.27768 -439.27768 15.43997 38.98994 -9.0426933 16.372663 -439.27768 0 773200 -439.27789 -439.27789 4.6612561 4.4037663 3.8108041 5.769198 -439.27789 0 773300 -439.27792 -439.27792 -7.5827861 -7.9138359 -1.1895735 -13.644949 -439.27792 0 773400 -439.27794 -439.27794 0.50274501 -0.14207222 1.4240043 0.22630296 -439.27794 0 773500 -439.27794 -439.27794 0.01017057 -0.033140528 -0.0051062946 0.068758532 -439.27794 0 773600 -439.27794 -439.27794 0.0011851191 0.02694154 0.0044773726 -0.027863556 -439.27794 0 773700 -439.27794 -439.27794 0.054003739 0.041003854 0.076264435 0.044742927 -439.27794 0 773800 -439.27794 -439.27794 0.006387266 0.0072252118 0.0062497195 0.0056868667 -439.27794 0 773900 -439.27794 -439.27794 4.2879608e-05 -5.7411302e-05 0.00015625018 2.9799945e-05 -439.27794 0 774000 -439.27794 -439.27794 3.4235062e-07 -8.7666768e-08 4.2045235e-07 6.9426628e-07 -439.27794 0 774100 -439.27794 -439.27794 -1.0835375e-07 -3.7630113e-08 -1.9575048e-07 -9.1680662e-08 -439.27794 0 774200 -439.27794 -439.27794 -3.0215837e-10 2.5946514e-10 -1.5396052e-09 3.7366495e-10 -439.27794 0 774287 -439.27794 -439.27794 2.3109689e-09 4.0149255e-09 -6.7700161e-10 3.5949828e-09 -439.27794 0 Loop time of 0.600524 on 1 procs for 1213 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 = -439.275049486 -439.277940861 -439.277940861 Force two-norm initial, final = 1.29653 6.94195e-12 Force max component initial, final = 1.12872 4.94206e-12 Final line search alpha, max atom move = 1 4.94206e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46236 | 0.46236 | 0.46236 | 0.0 | 76.99 Neigh | 0.040061 | 0.040061 | 0.040061 | 0.0 | 6.67 Comm | 0.024794 | 0.024794 | 0.024794 | 0.0 | 4.13 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.07 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.17 Other | | 0.07186 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 162 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 : 774287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774287 -439.27945 -439.27945 86.166522 -433.83069 508.63405 183.6962 -439.27945 0 774300 -439.28054 -439.28054 -96.927208 -114.99158 -166.22956 -9.5604853 -439.28054 0 774400 -439.28067 -439.28067 -15.457661 -32.727658 -20.137906 6.4925801 -439.28067 0 774500 -439.28067 -439.28067 2.1421769 0.900441 3.4953481 2.0307417 -439.28067 0 774600 -439.28068 -439.28068 0.53170826 1.3408777 -0.13607364 0.39032068 -439.28068 0 774700 -439.28068 -439.28068 0.16754453 0.005762597 0.20090265 0.29596834 -439.28068 0 774800 -439.28068 -439.28068 0.20885487 0.33554374 0.42090538 -0.1298845 -439.28068 0 774900 -439.28068 -439.28068 0.10464666 0.24281657 0.11142375 -0.040300349 -439.28068 0 774929 -439.28068 -439.28068 -0.050684765 -0.086008715 -0.081757091 0.015711512 -439.28068 0 Loop time of 0.318923 on 1 procs for 642 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 = -439.279450576 -439.280675366 -439.280675366 Force two-norm initial, final = 0.861033 0.000169874 Force max component initial, final = 0.625538 0.000105852 Final line search alpha, max atom move = 1 0.000105852 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24295 | 0.24295 | 0.24295 | 0.0 | 76.18 Neigh | 0.023583 | 0.023583 | 0.023583 | 0.0 | 7.39 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 4.34 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.08 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.19 Other | | 0.03768 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 774929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774929 -439.25611 -439.25611 385.17637 -46.070576 641.76326 559.83642 -439.25611 0 775000 -439.25881 -439.25881 -7.9890075 -3.3128064 -4.8365769 -15.817639 -439.25881 0 775100 -439.25886 -439.25886 -4.3179136 -5.8323358 3.4686641 -10.590069 -439.25886 0 775200 -439.25887 -439.25887 0.3697695 5.1754333 -1.4912548 -2.57487 -439.25887 0 775300 -439.25887 -439.25887 -0.29593984 -0.18177629 -0.42927514 -0.27676808 -439.25887 0 775400 -439.25887 -439.25887 -0.066259473 0.057721057 -0.27137484 0.014875367 -439.25887 0 775500 -439.25887 -439.25887 -0.021216911 -0.01075697 -0.029452231 -0.023441533 -439.25887 0 775600 -439.25887 -439.25887 -0.0023015379 -0.0075124787 -0.00063221008 0.001240075 -439.25887 0 775700 -439.25887 -439.25887 -0.00016850189 -0.00082809923 -0.00086248337 0.0011850769 -439.25887 0 775800 -439.25887 -439.25887 -3.8298682e-06 -4.1863541e-06 -3.4002905e-06 -3.9029601e-06 -439.25887 0 775900 -439.25887 -439.25887 -1.7013466e-09 1.0348705e-08 -3.1671831e-08 1.6219086e-08 -439.25887 0 776000 -439.25887 -439.25887 -6.9762176e-08 -4.3988073e-08 -3.5797992e-08 -1.2950046e-07 -439.25887 0 776100 -439.25887 -439.25887 6.499969e-09 1.0256397e-08 5.9276613e-09 3.3158489e-09 -439.25887 0 776122 -439.25887 -439.25887 -2.901298e-09 -4.358749e-09 -2.754299e-09 -1.5908461e-09 -439.25887 0 Loop time of 0.574291 on 1 procs for 1193 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 = -439.256108533 -439.258867135 -439.258867135 Force two-norm initial, final = 1.06921 7.68501e-12 Force max component initial, final = 0.789303 5.36421e-12 Final line search alpha, max atom move = 1 5.36421e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44625 | 0.44625 | 0.44625 | 0.0 | 77.70 Neigh | 0.033988 | 0.033988 | 0.033988 | 0.0 | 5.92 Comm | 0.023464 | 0.023464 | 0.023464 | 0.0 | 4.09 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.07 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.18 Other | | 0.06919 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 123 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 : 776122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776122 -439.21491 -439.21491 547.83245 169.09551 732.18475 742.2171 -439.21491 0 776200 -439.21894 -439.21894 22.568104 35.569382 49.77495 -17.640021 -439.21894 0 776300 -439.219 -439.219 -2.3070717 -8.8589622 4.2906033 -2.3528563 -439.219 0 776400 -439.219 -439.219 0.079925543 -0.18624349 0.027330608 0.39868952 -439.219 0 776500 -439.219 -439.219 0.23564498 0.19921439 0.29529837 0.21242219 -439.219 0 776600 -439.219 -439.219 -0.017082561 -0.018092049 -0.016167008 -0.016988625 -439.219 0 776700 -439.219 -439.219 0.00035639409 -0.0027388431 0.0023545729 0.0014534525 -439.219 0 776800 -439.219 -439.219 0.00035591423 0.00026913758 0.0004198511 0.00037875402 -439.219 0 776899 -439.219 -439.219 -4.7192919e-07 -8.2796878e-07 -6.1444734e-07 2.6628539e-08 -439.219 0 Loop time of 0.386862 on 1 procs for 777 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 = -439.214913327 -439.219000521 -439.219000521 Force two-norm initial, final = 1.32417 1.27202e-09 Force max component initial, final = 0.913043 1.01913e-09 Final line search alpha, max atom move = 1 1.01913e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28153 | 0.28153 | 0.28153 | 0.0 | 72.77 Neigh | 0.039478 | 0.039478 | 0.039478 | 0.0 | 10.20 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 4.69 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.07 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.20 Other | | 0.04668 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 776899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776899 -439.16269 -439.16269 568.00034 181.36545 745.21367 777.4219 -439.16269 0 776900 -439.16286 -439.16286 -186.95576 -494.42172 -9.3600827 -57.085465 -439.16286 0 777000 -439.167 -439.167 30.212356 47.057842 34.86601 8.7132151 -439.167 0 777100 -439.16703 -439.16703 -0.47466297 -1.7773094 -1.0702687 1.4235893 -439.16703 0 777200 -439.16703 -439.16703 -1.2290668 -2.8011916 0.46779749 -1.3538062 -439.16703 0 777300 -439.16703 -439.16703 -0.01186924 0.038115578 -0.13166303 0.05793973 -439.16703 0 777400 -439.16703 -439.16703 -0.0027717763 0.01340579 -0.015894957 -0.0058261618 -439.16703 0 777500 -439.16703 -439.16703 -0.00046705878 0.0052101845 -0.00019261168 -0.0064187491 -439.16703 0 777600 -439.16703 -439.16703 -0.0005009333 0.00016672024 0.00058651808 -0.0022560382 -439.16703 0 777700 -439.16703 -439.16703 5.189217e-09 8.158728e-08 -7.7886314e-08 1.1866685e-08 -439.16703 0 777800 -439.16703 -439.16703 -4.2939358e-09 5.9502169e-09 7.3318732e-09 -2.6163898e-08 -439.16703 0 777860 -439.16703 -439.16703 1.9878488e-09 2.1893215e-09 2.1561435e-09 1.6180815e-09 -439.16703 0 Loop time of 0.447795 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 = -439.162687413 -439.167033677 -439.167033677 Force two-norm initial, final = 1.36816 4.43124e-12 Force max component initial, final = 0.956642 2.6956e-12 Final line search alpha, max atom move = 1 2.6956e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32983 | 0.32983 | 0.32983 | 0.0 | 73.66 Neigh | 0.044356 | 0.044356 | 0.044356 | 0.0 | 9.91 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 4.34 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.06 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.18 Other | | 0.05311 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 176 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 : 777860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777860 -439.10753 -439.10753 463.16591 63.608583 651.39809 674.49105 -439.10753 0 777900 -439.1107 -439.1107 -28.430953 -50.602462 -40.146255 5.455858 -439.1107 0 778000 -439.11092 -439.11092 -14.879655 -17.438021 -23.245015 -3.9559293 -439.11092 0 778100 -439.11094 -439.11094 0.034483296 0.37284068 -0.65916399 0.3897732 -439.11094 0 778200 -439.11094 -439.11094 0.030654865 0.1769256 -0.014598175 -0.070362833 -439.11094 0 778300 -439.11094 -439.11094 -0.006490705 -0.085290546 0.11238374 -0.046565305 -439.11094 0 778400 -439.11094 -439.11094 0.00069747158 0.0065198694 -0.0037159395 -0.00071151509 -439.11094 0 778500 -439.11094 -439.11094 0.025421615 0.0098123799 0.029337598 0.037114866 -439.11094 0 778600 -439.11094 -439.11094 8.6737287e-05 0.00040434936 -0.00022787821 8.3740712e-05 -439.11094 0 778700 -439.11094 -439.11094 2.6435165e-05 1.8096713e-05 2.0420254e-05 4.078853e-05 -439.11094 0 778800 -439.11094 -439.11094 3.4504593e-08 7.7705363e-08 -1.3037859e-07 1.56187e-07 -439.11094 0 778807 -439.11094 -439.11094 -7.6810427e-09 -2.5683543e-08 -4.3506213e-09 6.9910359e-09 -439.11094 0 Loop time of 0.595928 on 1 procs for 947 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.107528157 -439.110941592 -439.110941592 Force two-norm initial, final = 1.17727 6.14401e-11 Force max component initial, final = 0.830262 3.16329e-11 Final line search alpha, max atom move = 1 3.16329e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48597 | 0.48597 | 0.48597 | 0.0 | 81.55 Neigh | 0.03536 | 0.03536 | 0.03536 | 0.0 | 5.93 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 3.22 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.04 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.14 Other | | 0.05432 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 149 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 : 778807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778807 -439.05938 -439.05938 251.16143 -120.34318 417.52116 456.30631 -439.05938 0 778900 -439.06104 -439.06104 10.079045 12.528324 12.743682 4.9651301 -439.06104 0 779000 -439.06107 -439.06107 -2.0097147 -7.0341391 0.067314015 0.93768092 -439.06107 0 779100 -439.06107 -439.06107 -4.0869378 -11.23406 -2.7739769 1.747223 -439.06107 0 779200 -439.06107 -439.06107 -0.77453069 -0.69815432 -0.39712102 -1.2283167 -439.06107 0 779300 -439.06107 -439.06107 0.17016818 0.33101658 0.068329401 0.11115856 -439.06107 0 779400 -439.06107 -439.06107 0.17647385 0.020144933 0.19325287 0.31602376 -439.06107 0 779500 -439.06107 -439.06107 0.031181726 0.04410464 0.048838755 0.00060178284 -439.06107 0 779600 -439.06107 -439.06107 -0.00090613003 0.0039182561 -0.0029962427 -0.0036404034 -439.06107 0 779700 -439.06107 -439.06107 -4.6205515e-06 -8.3474973e-06 -9.4947937e-06 3.9806366e-06 -439.06107 0 779800 -439.06107 -439.06107 -2.6446747e-07 1.9573538e-07 1.6944323e-07 -1.158581e-06 -439.06107 0 779900 -439.06107 -439.06107 -7.8155364e-08 -8.9842349e-08 -1.7898523e-08 -1.2672522e-07 -439.06107 0 779947 -439.06107 -439.06107 -1.7397565e-09 -2.6271443e-09 -1.5682195e-09 -1.0239057e-09 -439.06107 0 Loop time of 1.18047 on 1 procs for 1140 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.059377674 -439.061071236 -439.061071236 Force two-norm initial, final = 0.789361 5.88967e-12 Force max component initial, final = 0.56186 3.23638e-12 Final line search alpha, max atom move = 1 3.23638e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88377 | 0.88377 | 0.88377 | 0.0 | 74.87 Neigh | 0.098348 | 0.098348 | 0.098348 | 0.0 | 8.33 Comm | 0.060369 | 0.060369 | 0.060369 | 0.0 | 5.11 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.09 Other | | 0.1366 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 143 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 : 779947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779947 -439.0242 -439.0242 58.531026 -225.56124 158.11453 243.03979 -439.0242 0 780000 -439.02463 -439.02463 -4.4426186 -0.63153101 -4.7020146 -7.99431 -439.02463 0 780100 -439.02465 -439.02465 10.331166 9.5048053 8.3176821 13.171012 -439.02465 0 780200 -439.02466 -439.02466 -0.46602125 0.6760817 -0.45297905 -1.6211664 -439.02466 0 780300 -439.02466 -439.02466 -0.00032290716 -0.0011526971 -0.0049796194 0.005163595 -439.02466 0 780400 -439.02466 -439.02466 -2.5864933e-05 6.6207979e-05 -4.1320507e-05 -0.00010248227 -439.02466 0 780409 -439.02466 -439.02466 3.1960561e-05 0.00026657096 0.00031728641 -0.00048797569 -439.02466 0 Loop time of 0.500856 on 1 procs for 462 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 = -439.024200845 -439.024660671 -439.024660671 Force two-norm initial, final = 0.45778 7.93289e-07 Force max component initial, final = 0.299316 6.00901e-07 Final line search alpha, max atom move = 1 6.00901e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3564 | 0.3564 | 0.3564 | 0.0 | 71.16 Neigh | 0.05232 | 0.05232 | 0.05232 | 0.0 | 10.45 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 7.15 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.09 Other | | 0.05576 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 780409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780409 -439.00194 -439.00194 -47.551039 -222.10257 -23.71998 103.16943 -439.00194 0 780500 -439.00201 -439.00201 -1.6474635 -0.41865863 -3.0343489 -1.489383 -439.00201 0 780600 -439.00201 -439.00201 0.50376383 -1.1234072 0.30577568 2.328923 -439.00201 0 780700 -439.00201 -439.00201 0.19370078 0.23523289 0.24222059 0.10364886 -439.00201 0 780800 -439.00201 -439.00201 -0.0040905838 -0.034037816 -0.019954231 0.041720295 -439.00201 0 780846 -439.00201 -439.00201 0.00011395456 0.0019122733 -0.0010538449 -0.00051656471 -439.00201 0 Loop time of 0.253173 on 1 procs for 437 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 = -439.001935704 -439.002009196 -439.002009196 Force two-norm initial, final = 0.303766 2.84654e-06 Force max component initial, final = 0.273545 2.35556e-06 Final line search alpha, max atom move = 1 2.35556e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19146 | 0.19146 | 0.19146 | 0.0 | 75.62 Neigh | 0.024152 | 0.024152 | 0.024152 | 0.0 | 9.54 Comm | 0.0089624 | 0.0089624 | 0.0089624 | 0.0 | 3.54 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.18 Other | | 0.02804 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 780846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780846 -438.99073 -438.99073 -41.602076 -127.40635 -61.637041 64.23716 -438.99073 0 780900 -438.99075 -438.99075 -0.33832018 -4.7611173 5.2854938 -1.539337 -438.99075 0 781000 -438.99076 -438.99076 0.015842786 -0.2716914 0.068944739 0.25027502 -438.99076 0 781100 -438.99076 -438.99076 -0.17314235 -0.058296147 -0.19245045 -0.26868046 -438.99076 0 781200 -438.99076 -438.99076 -0.25400014 -0.48558129 0.1048418 -0.38126094 -438.99076 0 781300 -438.99076 -438.99076 -0.031787905 0.091564298 -0.13164667 -0.055281346 -438.99076 0 781400 -438.99076 -438.99076 -0.014628989 -0.013678245 -0.021410654 -0.0087980669 -438.99076 0 781500 -438.99076 -438.99076 -0.00062855294 0.0016955052 -0.001344662 -0.002236502 -438.99076 0 781600 -438.99076 -438.99076 -2.9481286e-07 1.05856e-05 -9.9385938e-06 -1.5314449e-06 -438.99076 0 781629 -438.99076 -438.99076 2.4089096e-08 3.4704628e-08 3.0230385e-09 3.4539623e-08 -438.99076 0 Loop time of 0.365457 on 1 procs for 783 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 = -438.990734838 -438.990755683 -438.990755683 Force two-norm initial, final = 0.191608 1.1377e-10 Force max component initial, final = 0.156911 4.27443e-11 Final line search alpha, max atom move = 1 4.27443e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29477 | 0.29477 | 0.29477 | 0.0 | 80.66 Neigh | 0.0030043 | 0.0030043 | 0.0030043 | 0.0 | 0.82 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 4.07 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.06 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.21 Other | | 0.05185 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 781629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781629 -438.99024 -438.99024 21.262371 -0.1234101 -0.26651751 64.177041 -438.99024 0 781700 -438.99025 -438.99025 0.42844094 0.53704765 0.0025845549 0.74569062 -438.99025 0 781800 -438.99025 -438.99025 -0.17706843 -0.43367362 -0.36522842 0.26769675 -438.99025 0 781900 -438.99025 -438.99025 -0.028377878 -0.077497855 0.010487434 -0.018123213 -438.99025 0 782000 -438.99025 -438.99025 -0.0058448742 -0.0062894423 -0.0050497416 -0.0061954388 -438.99025 0 782100 -438.99025 -438.99025 3.864217e-08 -2.2322643e-06 5.1075964e-07 1.8374311e-06 -438.99025 0 782200 -438.99025 -438.99025 1.6905458e-09 4.8926936e-08 8.7314019e-08 -1.3116932e-07 -438.99025 0 782300 -438.99025 -438.99025 2.7448078e-09 7.5025615e-10 2.3285528e-09 5.1556144e-09 -438.99025 0 782344 -438.99025 -438.99025 1.5643638e-09 4.2529944e-10 3.8819427e-09 3.858493e-10 -438.99025 0 Loop time of 0.33785 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 = -438.990236868 -438.990247949 -438.990247949 Force two-norm initial, final = 0.0794874 5.01681e-12 Force max component initial, final = 0.0790372 4.78096e-12 Final line search alpha, max atom move = 1 4.78096e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27 | 0.27 | 0.27 | 0.0 | 79.92 Neigh | 0.0059133 | 0.0059133 | 0.0059133 | 0.0 | 1.75 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 4.13 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.05 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.21 Other | | 0.04712 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 782344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782344 -439.00046 -439.00046 84.04883 128.31508 64.738578 59.092834 -439.00046 0 782400 -439.00048 -439.00048 0.57621167 0.89146626 0.38225535 0.4549134 -439.00048 0 782500 -439.00048 -439.00048 0.20645841 0.19148521 0.19584261 0.23204739 -439.00048 0 782600 -439.00048 -439.00048 0.031405222 0.03858529 0.013823122 0.041807253 -439.00048 0 782700 -439.00048 -439.00048 0.0052128502 -0.039269513 0.0023585229 0.052549541 -439.00048 0 782800 -439.00048 -439.00048 -0.0037133295 -0.0016335239 -0.0057946514 -0.0037118131 -439.00048 0 782900 -439.00048 -439.00048 -2.302186e-05 -1.7698799e-05 -5.9266768e-05 7.8999878e-06 -439.00048 0 783000 -439.00048 -439.00048 3.8486469e-06 4.5805996e-06 3.5754259e-06 3.3899152e-06 -439.00048 0 783100 -439.00048 -439.00048 3.2410107e-07 3.9466376e-07 4.1910941e-08 5.3572852e-07 -439.00048 0 783200 -439.00048 -439.00048 7.2290001e-10 1.3292616e-08 2.5240822e-08 -3.6364738e-08 -439.00048 0 783210 -439.00048 -439.00048 1.4437635e-07 1.8766834e-07 2.2073968e-07 2.4721036e-08 -439.00048 0 Loop time of 0.580762 on 1 procs for 866 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 = -439.000464362 -439.000481445 -439.000481445 Force two-norm initial, final = 0.191687 3.59504e-10 Force max component initial, final = 0.158028 2.71872e-10 Final line search alpha, max atom move = 1 2.71872e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46281 | 0.46281 | 0.46281 | 0.0 | 79.69 Neigh | 0.0050237 | 0.0050237 | 0.0050237 | 0.0 | 0.87 Comm | 0.032247 | 0.032247 | 0.032247 | 0.0 | 5.55 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.05 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.16 Other | | 0.0795 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 783210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783210 -439.0219 -439.0219 92.161269 224.73744 37.182331 14.564032 -439.0219 0 783300 -439.02194 -439.02194 -0.72899059 -1.7972873 -0.98605349 0.59636907 -439.02194 0 783400 -439.02194 -439.02194 -0.058744695 -0.018415143 0.0012157053 -0.15903465 -439.02194 0 783500 -439.02194 -439.02194 -5.016912e-05 -6.852722e-05 -2.5720786e-05 -5.6259354e-05 -439.02194 0 783600 -439.02194 -439.02194 8.7988938e-07 1.3819997e-06 1.3635506e-07 1.1213133e-06 -439.02194 0 783700 -439.02194 -439.02194 2.6131133e-08 -3.1957925e-08 1.1060272e-07 -2.5139489e-10 -439.02194 0 783731 -439.02194 -439.02194 3.7323214e-09 9.8257239e-09 6.8252908e-09 -5.4540504e-09 -439.02194 0 Loop time of 0.432765 on 1 procs for 521 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 = -439.021900271 -439.021936443 -439.021936443 Force two-norm initial, final = 0.281446 1.84812e-11 Force max component initial, final = 0.276791 1.21e-11 Final line search alpha, max atom move = 1 1.21e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35042 | 0.35042 | 0.35042 | 0.0 | 80.97 Neigh | 0.0054774 | 0.0054774 | 0.0054774 | 0.0 | 1.27 Comm | 0.0093272 | 0.0093272 | 0.0093272 | 0.0 | 2.16 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0063632 | 0.0063632 | 0.0063632 | 0.0 | 1.47 Other | | 0.06104 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 19 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 : 783731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783731 -439.05634 -439.05634 -17.768995 213.61047 -136.15832 -130.75913 -439.05634 0 783800 -439.05662 -439.05662 4.4653519 6.7719987 1.5595309 5.0645261 -439.05662 0 783900 -439.05662 -439.05662 -0.13090953 0.095105556 -0.11614299 -0.37169116 -439.05662 0 784000 -439.05662 -439.05662 -0.0074732057 -0.15253768 0.17753609 -0.047418035 -439.05662 0 784100 -439.05662 -439.05662 0.0094592862 0.019327578 0.023097452 -0.014047171 -439.05662 0 784200 -439.05662 -439.05662 0.001393105 0.0015710079 0.0015906519 0.0010176551 -439.05662 0 784300 -439.05662 -439.05662 2.6344275e-06 4.2098205e-06 1.1888104e-06 2.5046514e-06 -439.05662 0 784400 -439.05662 -439.05662 7.4815696e-08 -5.6589411e-08 1.4111642e-07 1.3992008e-07 -439.05662 0 784500 -439.05662 -439.05662 3.6129567e-09 1.8964788e-09 3.1341472e-09 5.8082439e-09 -439.05662 0 784548 -439.05662 -439.05662 4.4359116e-10 7.1002661e-10 5.1642797e-10 1.0431891e-10 -439.05662 0 Loop time of 0.707503 on 1 procs for 817 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.056340464 -439.056618892 -439.056618892 Force two-norm initial, final = 0.355677 1.60642e-12 Force max component initial, final = 0.263099 8.74291e-13 Final line search alpha, max atom move = 1 8.74291e-13 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56393 | 0.56393 | 0.56393 | 0.0 | 79.71 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 2.63 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 3.55 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.09888 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 784548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784548 -439.10231 -439.10231 -237.08932 67.022665 -414.04692 -364.24371 -439.10231 0 784600 -439.10359 -439.10359 -7.4838104 1.0438269 -16.576602 -6.9186558 -439.10359 0 784700 -439.10363 -439.10363 -1.1874056 -2.0376037 -2.3458811 0.82126809 -439.10363 0 784800 -439.10364 -439.10364 0.39436674 0.51375934 0.40624231 0.26309859 -439.10364 0 784900 -439.10364 -439.10364 0.0004443366 -0.023546294 0.0053513836 0.019527921 -439.10364 0 785000 -439.10364 -439.10364 3.8716282e-05 4.7800329e-05 4.5687148e-05 2.2661368e-05 -439.10364 0 785100 -439.10364 -439.10364 -1.154196e-07 -2.9046623e-07 1.2543873e-07 -1.8123129e-07 -439.10364 0 785200 -439.10364 -439.10364 8.7211543e-09 1.0429967e-08 7.7410509e-09 7.9924448e-09 -439.10364 0 785300 -439.10364 -439.10364 5.6453661e-10 1.014713e-09 7.4064997e-10 -6.1753202e-11 -439.10364 0 785322 -439.10364 -439.10364 1.7744927e-10 8.7845593e-10 4.5321497e-10 -7.9932309e-10 -439.10364 0 Loop time of 0.455914 on 1 procs for 774 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 = -439.102307739 -439.103640801 -439.103640801 Force two-norm initial, final = 0.697243 1.95692e-12 Force max component initial, final = 0.509959 1.0815e-12 Final line search alpha, max atom move = 1 1.0815e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3375 | 0.3375 | 0.3375 | 0.0 | 74.03 Neigh | 0.058065 | 0.058065 | 0.058065 | 0.0 | 12.74 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 3.30 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.05 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.15 Other | | 0.04442 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 87 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 : 785322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785322 -439.15266 -439.15266 -459.1269 -140.14221 -655.50881 -581.72969 -439.15266 0 785397 -439.15538 -439.15538 2.9224325 3.5911254 5.6823545 -0.50618223 -439.15538 0 Loop time of 0.0512989 on 1 procs for 75 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.152655428 -439.155377872 -439.155377872 Force two-norm initial, final = 1.11101 0.010398 Force max component initial, final = 0.807226 0.00699847 Final line search alpha, max atom move = 6.10352e-05 4.27153e-07 Iterations, force evaluations = 75 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030026 | 0.030026 | 0.030026 | 0.0 | 58.53 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 27.16 Comm | 0.0027211 | 0.0027211 | 0.0027211 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.13 Other | | 0.004554 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 785397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785397 -439.1983 -439.1983 -531.45738 -224.31032 -714.88613 -655.17568 -439.1983 0 785400 -439.1986 -439.1986 130.73395 33.985473 167.46363 190.75275 -439.1986 0 785500 -439.20187 -439.20187 7.0257925 -0.020973762 7.8447976 13.253554 -439.20187 0 785600 -439.20196 -439.20196 1.904778 1.4727019 -6.1825465 10.424179 -439.20196 0 785700 -439.20197 -439.20197 0.24938348 -3.3860232 1.1914365 2.9427371 -439.20197 0 785800 -439.20197 -439.20197 -0.10749032 -0.13828126 0.084933015 -0.2691227 -439.20197 0 785900 -439.20197 -439.20197 -0.014443003 -0.0073044906 -0.04529234 0.0092678213 -439.20197 0 786000 -439.20197 -439.20197 -0.0053865629 -0.01266004 0.0083599507 -0.0118596 -439.20197 0 786100 -439.20197 -439.20197 -8.7644498e-05 0.00096098929 0.00032513455 -0.0015490573 -439.20197 0 786127 -439.20197 -439.20197 1.8498576e-05 -0.00017561321 -0.00015849549 0.00038960443 -439.20197 0 Loop time of 0.39077 on 1 procs for 730 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 = -439.198300318 -439.201966123 -439.201966123 Force two-norm initial, final = 1.24553 5.64288e-07 Force max component initial, final = 0.880098 4.79524e-07 Final line search alpha, max atom move = 1 4.79524e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2774 | 0.2774 | 0.2774 | 0.0 | 70.99 Neigh | 0.050275 | 0.050275 | 0.050275 | 0.0 | 12.87 Comm | 0.018079 | 0.018079 | 0.018079 | 0.0 | 4.63 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.05 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.17 Other | | 0.04416 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 198 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 : 786127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786127 -439.23301 -439.23301 -488.80257 -176.26251 -677.48632 -612.65888 -439.23301 0 786200 -439.23597 -439.23597 49.040449 50.985739 50.364666 45.770942 -439.23597 0 786300 -439.23602 -439.23602 10.594077 15.588017 -2.0865356 18.280751 -439.23602 0 786400 -439.23602 -439.23602 0.37637212 0.43858569 0.40838482 0.28214584 -439.23602 0 786500 -439.23602 -439.23602 0.12033179 -0.12990822 0.57634532 -0.085441741 -439.23602 0 786600 -439.23602 -439.23602 -0.0049821913 -0.0027379793 0.0011687581 -0.013377353 -439.23602 0 786643 -439.23602 -439.23602 0.0087285553 0.014166118 0.0081858789 0.0038336686 -439.23602 0 Loop time of 0.244744 on 1 procs for 516 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 = -439.233009523 -439.23602247 -439.23602247 Force two-norm initial, final = 1.16403 2.69218e-05 Force max component initial, final = 0.833804 1.74263e-05 Final line search alpha, max atom move = 1 1.74263e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17582 | 0.17582 | 0.17582 | 0.0 | 71.84 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 12.08 Comm | 0.010987 | 0.010987 | 0.010987 | 0.0 | 4.49 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.17 Other | | 0.02785 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 786643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786643 -439.25139 -439.25139 -336.8943 42.485246 -588.12928 -465.03885 -439.25139 0 786700 -439.25329 -439.25329 14.008596 7.2799171 4.8540729 29.891799 -439.25329 0 786800 -439.25332 -439.25332 0.59327136 1.1145406 -0.031004858 0.69627837 -439.25332 0 786900 -439.25332 -439.25332 5.5173801 7.7122722 8.9075896 -0.06772141 -439.25332 0 787000 -439.25333 -439.25333 0.24257728 0.23926887 0.17738114 0.31108184 -439.25333 0 787100 -439.25333 -439.25333 -0.0024604512 0.00324268 -0.002115533 -0.0085085006 -439.25333 0 787146 -439.25333 -439.25333 -0.0014276262 0.00099800448 -0.0096516866 0.0043708036 -439.25333 0 Loop time of 0.236243 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 = -439.25138528 -439.25332607 -439.25332607 Force two-norm initial, final = 0.938273 1.35167e-05 Force max component initial, final = 0.723634 1.18787e-05 Final line search alpha, max atom move = 1 1.18787e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17581 | 0.17581 | 0.17581 | 0.0 | 74.42 Neigh | 0.022458 | 0.022458 | 0.022458 | 0.0 | 9.51 Comm | 0.0098855 | 0.0098855 | 0.0098855 | 0.0 | 4.18 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.05 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.17 Other | | 0.02755 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 787146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787146 -439.24879 -439.24879 -83.398255 416.52055 -468.74888 -197.96643 -439.24879 0 787200 -439.24963 -439.24963 -0.92374689 -2.3675142 -1.4761274 1.0724009 -439.24963 0 787300 -439.24964 -439.24964 0.017441651 -0.24247229 -0.3872707 0.68206795 -439.24964 0 787400 -439.24965 -439.24965 0.85499803 1.0644372 3.5446917 -2.0441348 -439.24965 0 787500 -439.24965 -439.24965 -0.8331674 -1.0215164 0.68903363 -2.1670194 -439.24965 0 787600 -439.24965 -439.24965 -0.001938745 -0.011828637 0.03813201 -0.032119608 -439.24965 0 787700 -439.24965 -439.24965 -7.1710447e-05 -8.9331572e-05 -2.0677713e-05 -0.00010512206 -439.24965 0 787800 -439.24965 -439.24965 1.4634585e-05 2.0997554e-05 -9.6824198e-07 2.3874443e-05 -439.24965 0 787900 -439.24965 -439.24965 -5.4557109e-07 -3.6886899e-07 -5.9335641e-08 -1.2085087e-06 -439.24965 0 788000 -439.24965 -439.24965 1.7707358e-08 3.2242667e-08 1.5362571e-08 5.5168364e-09 -439.24965 0 788100 -439.24965 -439.24965 -1.6215001e-08 -1.9086796e-08 -1.3061871e-08 -1.6496337e-08 -439.24965 0 788118 -439.24965 -439.24965 -2.5891698e-09 -1.7564072e-09 -3.8057727e-09 -2.2053295e-09 -439.24965 0 Loop time of 0.687543 on 1 procs for 972 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 = -439.248786675 -439.24964923 -439.24964923 Force two-norm initial, final = 0.813838 6.81907e-12 Force max component initial, final = 0.576642 4.68417e-12 Final line search alpha, max atom move = 1 4.68417e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5549 | 0.5549 | 0.5549 | 0.0 | 80.71 Neigh | 0.027654 | 0.027654 | 0.027654 | 0.0 | 4.02 Comm | 0.049835 | 0.049835 | 0.049835 | 0.0 | 7.25 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.13 Other | | 0.05406 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 107 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 : 788118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788118 -439.21968 -439.21968 292.61629 912.93063 -317.86638 282.78461 -439.21968 0 788200 -439.22194 -439.22194 6.8005553 11.023305 12.94542 -3.5670596 -439.22194 0 788300 -439.22197 -439.22197 0.076625392 -0.81514684 0.085827719 0.9591953 -439.22197 0 788400 -439.22197 -439.22197 0.26332958 0.36651994 0.35661632 0.066852488 -439.22197 0 788500 -439.22197 -439.22197 0.28869825 -0.0080067029 0.19190377 0.68219768 -439.22197 0 788600 -439.22197 -439.22197 0.050456417 0.080061165 0.027822722 0.043485364 -439.22197 0 788700 -439.22197 -439.22197 0.32908534 -0.0044043664 -0.081335555 1.072996 -439.22197 0 788800 -439.22197 -439.22197 0.21044767 0.33241632 0.25610686 0.042819838 -439.22197 0 788900 -439.22197 -439.22197 -0.10386096 -0.28079737 -0.0090998676 -0.021685644 -439.22197 0 789000 -439.22197 -439.22197 0.00046123597 0.0055006891 -0.0022093995 -0.0019075817 -439.22197 0 789100 -439.22197 -439.22197 6.390508e-06 -2.6015446e-05 2.9116742e-05 1.6070228e-05 -439.22197 0 789185 -439.22197 -439.22197 3.4175926e-08 -8.1105253e-08 -1.032719e-07 2.8690493e-07 -439.22197 0 Loop time of 0.513309 on 1 procs for 1067 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 = -439.219676242 -439.221973247 -439.221973247 Force two-norm initial, final = 1.24995 1.15055e-09 Force max component initial, final = 1.12301 3.52999e-10 Final line search alpha, max atom move = 1 3.52999e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39276 | 0.39276 | 0.39276 | 0.0 | 76.52 Neigh | 0.033958 | 0.033958 | 0.033958 | 0.0 | 6.62 Comm | 0.022028 | 0.022028 | 0.022028 | 0.0 | 4.29 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.05 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.20 Other | | 0.06331 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 789185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789185 -439.16634 -439.16634 592.51153 1219.8177 -186.92983 744.6467 -439.16634 0 789200 -439.17128 -439.17128 -85.467555 -96.095604 -131.36666 -28.940403 -439.17128 0 789300 -439.17187 -439.17187 9.1137335 14.973502 11.676074 0.69162473 -439.17187 0 789400 -439.17191 -439.17191 0.39069147 0.20308318 1.2514084 -0.28241712 -439.17191 0 789500 -439.17192 -439.17192 -26.497947 -30.791304 -20.159922 -28.542616 -439.17192 0 789600 -439.17193 -439.17193 2.8241143 1.8807943 5.4621028 1.1294458 -439.17193 0 789700 -439.17193 -439.17193 -0.0091765231 0.035837584 -0.16685168 0.10348452 -439.17193 0 789800 -439.17193 -439.17193 -0.0059619814 -0.0055164407 -0.0060203143 -0.006349189 -439.17193 0 789900 -439.17193 -439.17193 0.0015354033 0.0047875633 -0.00072983889 0.00054848552 -439.17193 0 790000 -439.17193 -439.17193 2.972802e-06 4.3019113e-06 4.0261839e-06 5.9031068e-07 -439.17193 0 790100 -439.17193 -439.17193 -4.3964892e-09 4.4929947e-09 -4.4001459e-09 -1.3282316e-08 -439.17193 0 790200 -439.17193 -439.17193 7.0104203e-10 -2.9700992e-11 3.1302245e-09 -9.9739746e-10 -439.17193 0 790244 -439.17193 -439.17193 -5.3995691e-10 -5.5645513e-10 -3.877459e-10 -6.7566968e-10 -439.17193 0 Loop time of 0.520645 on 1 procs for 1059 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 = -439.16633512 -439.171928164 -439.171928164 Force two-norm initial, final = 1.79449 1.80538e-12 Force max component initial, final = 1.50075 8.31537e-13 Final line search alpha, max atom move = 1 8.31537e-13 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37981 | 0.37981 | 0.37981 | 0.0 | 72.95 Neigh | 0.054577 | 0.054577 | 0.054577 | 0.0 | 10.48 Comm | 0.023904 | 0.023904 | 0.023904 | 0.0 | 4.59 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.06 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.18 Other | | 0.06112 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 209 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 : 790244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790244 -439.10217 -439.10217 660.34024 1143.321 -103.06173 940.76145 -439.10217 0 790300 -439.10964 -439.10964 -23.43243 -49.799104 21.004742 -41.502929 -439.10964 0 790400 -439.10982 -439.10982 20.542803 7.4590246 25.93181 28.237574 -439.10982 0 790500 -439.10984 -439.10984 0.39795762 0.16844579 0.20638514 0.81904191 -439.10984 0 790600 -439.10984 -439.10984 -0.020591856 -0.078697906 -0.071411335 0.088333674 -439.10984 0 790700 -439.10984 -439.10984 0.043188954 0.029404762 0.029910608 0.070251492 -439.10984 0 790742 -439.10984 -439.10984 0.022853794 0.030727722 0.027745796 0.010087863 -439.10984 0 Loop time of 0.252035 on 1 procs for 498 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 = -439.102167128 -439.109838513 -439.109838513 Force two-norm initial, final = 1.85605 7.34761e-05 Force max component initial, final = 1.40712 3.77981e-05 Final line search alpha, max atom move = 1 3.77981e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18332 | 0.18332 | 0.18332 | 0.0 | 72.74 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 11.46 Comm | 0.011169 | 0.011169 | 0.011169 | 0.0 | 4.43 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.05 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.17 Other | | 0.02811 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 130 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 : 790742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790742 -439.03791 -439.03791 428.09746 498.03094 -35.518613 821.78007 -439.03791 0 790800 -439.04298 -439.04298 4.7484555 -11.364064 -25.27479 50.88422 -439.04298 0 790900 -439.04314 -439.04314 6.4270481 -4.4738112 6.8780599 16.876896 -439.04314 0 791000 -439.04317 -439.04317 -1.5142235 -8.9532858 -6.5616041 10.97222 -439.04317 0 791100 -439.04317 -439.04317 0.12485327 -0.074917534 0.78252066 -0.33304331 -439.04317 0 791200 -439.04317 -439.04317 -0.035807215 -0.16910275 0.021406804 0.040274304 -439.04317 0 791300 -439.04317 -439.04317 -0.092059557 -0.083860162 -0.11195263 -0.080365878 -439.04317 0 791361 -439.04317 -439.04317 0.02266079 0.055171902 0.029845229 -0.017034761 -439.04317 0 Loop time of 0.319069 on 1 procs for 619 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 = -439.037905713 -439.043171332 -439.043171332 Force two-norm initial, final = 1.21692 8.71522e-05 Force max component initial, final = 1.01182 6.79287e-05 Final line search alpha, max atom move = 1 6.79287e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22974 | 0.22974 | 0.22974 | 0.0 | 72.00 Neigh | 0.038493 | 0.038493 | 0.038493 | 0.0 | 12.06 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 4.42 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.05 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.17 Other | | 0.03601 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 163 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 : 791361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791361 -438.95849 -438.95849 93.995241 -354.23533 18.98871 617.23234 -438.95849 0 791400 -438.96094 -438.96094 -33.427826 -30.119655 -39.934393 -30.229429 -438.96094 0 791500 -438.96105 -438.96105 -3.2804702 -9.2112055 -2.054782 1.424577 -438.96105 0 791600 -438.96106 -438.96106 4.3803169 6.5273723 3.7414408 2.8721377 -438.96106 0 791700 -438.96106 -438.96106 0.001818214 0.42142828 -0.36533286 -0.050640779 -438.96106 0 791800 -438.96106 -438.96106 -0.0043232381 0.0014078526 0.0010019768 -0.015379544 -438.96106 0 791900 -438.96106 -438.96106 0.00024157971 0.00022344652 0.00026038986 0.00024090275 -438.96106 0 791999 -438.96106 -438.96106 -6.3011552e-06 -1.4518252e-05 4.4837549e-07 -4.8335892e-06 -438.96106 0 Loop time of 0.323694 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 = -438.958492647 -438.961056707 -438.961056707 Force two-norm initial, final = 0.897885 1.89061e-08 Force max component initial, final = 0.760176 1.78902e-08 Final line search alpha, max atom move = 1 1.78902e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23785 | 0.23785 | 0.23785 | 0.0 | 73.48 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 10.30 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 4.44 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.05 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.18 Other | | 0.03738 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 791999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791999 -438.85425 -438.85425 -88.791365 -847.19029 25.063546 555.75265 -438.85425 0 792000 -438.8549 -438.8549 282.33113 88.325907 417.51305 341.15442 -438.8549 0 792100 -438.85645 -438.85645 30.767305 37.971901 44.23752 10.092493 -438.85645 0 792200 -438.85648 -438.85648 -0.087950654 -1.5474512 1.2893976 -0.0057983413 -438.85648 0 792300 -438.85648 -438.85648 -0.046187719 -0.042808556 -0.054177025 -0.041577577 -438.85648 0 792400 -438.85648 -438.85648 0.0010472825 0.0017462058 0.0023221244 -0.00092648279 -438.85648 0 792500 -438.85648 -438.85648 0.0012489795 -0.0035355751 0.0043787834 0.00290373 -438.85648 0 792600 -438.85648 -438.85648 0.0010395141 0.0011693082 0.00019773684 0.0017514974 -438.85648 0 792700 -438.85648 -438.85648 0.00012710039 0.00010558571 0.0001986732 7.7042271e-05 -438.85648 0 792735 -438.85648 -438.85648 -8.3627446e-06 -2.2473103e-05 1.9306716e-06 -4.5458021e-06 -438.85648 0 Loop time of 0.376722 on 1 procs for 736 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 = -438.854248197 -438.856481255 -438.856481255 Force two-norm initial, final = 1.25833 5.34766e-08 Force max component initial, final = 1.04344 2.77023e-08 Final line search alpha, max atom move = 1 2.77023e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28097 | 0.28097 | 0.28097 | 0.0 | 74.58 Neigh | 0.032393 | 0.032393 | 0.032393 | 0.0 | 8.60 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 4.55 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.07 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.20 Other | | 0.0452 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 792735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792735 -438.74149 -438.74149 -119.00105 -938.56901 -13.14062 594.7065 -438.74149 0 792800 -438.7438 -438.7438 -24.151646 -20.405102 -21.690154 -30.359683 -438.7438 0 792900 -438.74386 -438.74386 -3.4740552 -6.3430898 0.74761617 -4.826692 -438.74386 0 793000 -438.74387 -438.74387 -0.46131314 -0.54440217 -1.296914 0.45737672 -438.74387 0 793100 -438.74387 -438.74387 0.12903558 0.55921013 0.2962929 -0.4683963 -438.74387 0 793168 -438.74387 -438.74387 -0.0047772666 -0.0039645627 0.039399548 -0.049766785 -438.74387 0 Loop time of 0.229025 on 1 procs for 433 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 = -438.741485264 -438.743865959 -438.743865959 Force two-norm initial, final = 1.37802 7.95351e-05 Force max component initial, final = 1.15592 6.12546e-05 Final line search alpha, max atom move = 1 6.12546e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15964 | 0.15964 | 0.15964 | 0.0 | 69.70 Neigh | 0.032893 | 0.032893 | 0.032893 | 0.0 | 14.36 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 4.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.06 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.16 Other | | 0.02508 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 793168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793168 -438.72436 -438.72436 9.117395 -30.399367 -88.578211 146.32976 -438.72436 0 793200 -438.72446 -438.72446 -39.519317 -33.747236 -33.616087 -51.194627 -438.72446 0 793300 -438.72447 -438.72447 -2.166408 -4.9056236 0.6019265 -2.1955269 -438.72447 0 793400 -438.72448 -438.72448 0.13467895 0.008183979 0.42159436 -0.025741479 -438.72448 0 793500 -438.72448 -438.72448 0.025041175 0.010870707 -0.0024278339 0.066680652 -438.72448 0 793600 -438.72448 -438.72448 0.17838741 0.23953077 0.20421326 0.091418192 -438.72448 0 793700 -438.72448 -438.72448 0.1364339 0.077311363 0.22983829 0.10215205 -438.72448 0 793800 -438.72448 -438.72448 0.020048421 0.010031043 0.030937978 0.019176243 -438.72448 0 793842 -438.72448 -438.72448 0.0047082914 0.0075276645 0.0096639617 -0.0030667521 -438.72448 0 Loop time of 0.317467 on 1 procs for 674 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 = -438.724358229 -438.724475774 -438.724475774 Force two-norm initial, final = 0.217698 1.97843e-05 Force max component initial, final = 0.180206 1.19022e-05 Final line search alpha, max atom move = 1 1.19022e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24723 | 0.24723 | 0.24723 | 0.0 | 77.88 Neigh | 0.014395 | 0.014395 | 0.014395 | 0.0 | 4.53 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 4.37 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.07 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.19 Other | | 0.04115 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 793842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793842 -438.61778 -438.61778 -21.243228 -770.06308 -3.8711157 710.20452 -438.61778 0 793900 -438.62048 -438.62048 7.2449722 -1.9994308 17.030419 6.7039286 -438.62048 0 794000 -438.62059 -438.62059 -10.317526 -4.4781991 3.051469 -29.525846 -438.62059 0 794100 -438.62061 -438.62061 -3.76571 -6.2818408 -0.008394586 -5.0068946 -438.62061 0 794200 -438.62061 -438.62061 0.024247761 0.24152098 -0.10507176 -0.063705937 -438.62061 0 794300 -438.62061 -438.62061 -0.028295399 -0.044090956 -0.0082456094 -0.032549633 -438.62061 0 794400 -438.62061 -438.62061 -0.060626351 -0.038392639 -0.091026582 -0.052459831 -438.62061 0 794500 -438.62061 -438.62061 -0.024390261 -0.034664025 -0.0014591208 -0.037047636 -438.62061 0 794600 -438.62061 -438.62061 -0.00019304086 0.0062293029 -0.0042593412 -0.0025490843 -438.62061 0 794613 -438.62061 -438.62061 -0.029130997 -0.028692326 -0.029002022 -0.029698642 -438.62061 0 Loop time of 0.367831 on 1 procs for 771 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 = -438.617783967 -438.62060564 -438.62060564 Force two-norm initial, final = 1.30477 6.22153e-05 Force max component initial, final = 0.948352 3.65556e-05 Final line search alpha, max atom move = 1 3.65556e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26726 | 0.26726 | 0.26726 | 0.0 | 72.66 Neigh | 0.040651 | 0.040651 | 0.040651 | 0.0 | 11.05 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 4.57 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.06 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.18 Other | | 0.04225 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 174 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 : 794613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794613 -438.53133 -438.53133 117.27339 -481.54621 28.575256 804.79114 -438.53133 0 794700 -438.53439 -438.53439 10.060595 2.6638236 17.001237 10.516725 -438.53439 0 794800 -438.53448 -438.53448 -3.2195043 -2.7752742 -3.2275721 -3.6556665 -438.53448 0 794900 -438.53448 -438.53448 -1.3243765 -0.80322614 -0.69195015 -2.4779533 -438.53448 0 795000 -438.53448 -438.53448 0.13214065 0.042730382 0.10472431 0.24896728 -438.53448 0 795100 -438.53448 -438.53448 -0.031233836 -0.066454319 -0.017284057 -0.0099631336 -438.53448 0 795200 -438.53448 -438.53448 -0.016099843 -0.0045499113 -0.018063365 -0.025686253 -438.53448 0 795300 -438.53448 -438.53448 -0.003020183 -0.005303221 -0.0013683316 -0.0023889963 -438.53448 0 795400 -438.53448 -438.53448 -2.9753585e-05 -3.3181525e-05 -3.6358966e-05 -1.9720264e-05 -438.53448 0 795488 -438.53448 -438.53448 -2.210643e-07 2.5359454e-07 -5.5584387e-07 -3.6094357e-07 -438.53448 0 Loop time of 0.434019 on 1 procs for 875 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 = -438.531333146 -438.534484536 -438.534484536 Force two-norm initial, final = 1.17679 1.91159e-09 Force max component initial, final = 0.991128 6.84498e-10 Final line search alpha, max atom move = 1 6.84498e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3238 | 0.3238 | 0.3238 | 0.0 | 74.60 Neigh | 0.040409 | 0.040409 | 0.040409 | 0.0 | 9.31 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 4.39 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.06 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.17 Other | | 0.04976 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 148 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 : 795488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795488 -438.46384 -438.46384 178.18536 -307.76 48.475075 793.84101 -438.46384 0 795500 -438.46601 -438.46601 -32.038401 -22.869571 -1.2091263 -72.036506 -438.46601 0 795600 -438.46671 -438.46671 -0.48908806 -2.2662757 -1.3894473 2.1884588 -438.46671 0 795700 -438.46674 -438.46674 -0.4817856 -0.12365353 -0.73283526 -0.58886801 -438.46674 0 795800 -438.46675 -438.46675 0.95313369 1.9092233 0.63851764 0.31166016 -438.46675 0 795900 -438.46675 -438.46675 0.074120306 0.17319515 0.049858868 -0.00069309912 -438.46675 0 796000 -438.46675 -438.46675 0.057261031 -0.0252241 0.058046448 0.13896075 -438.46675 0 796023 -438.46675 -438.46675 -0.038056311 0.0075144898 -0.05994022 -0.061743202 -438.46675 0 Loop time of 0.274516 on 1 procs for 535 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 = -438.463839301 -438.466746142 -438.466746142 Force two-norm initial, final = 1.07358 0.000111024 Force max component initial, final = 0.977736 7.60268e-05 Final line search alpha, max atom move = 1 7.60268e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19728 | 0.19728 | 0.19728 | 0.0 | 71.86 Neigh | 0.032948 | 0.032948 | 0.032948 | 0.0 | 12.00 Comm | 0.013168 | 0.013168 | 0.013168 | 0.0 | 4.80 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.08 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.18 Other | | 0.0304 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 796023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796023 -438.41354 -438.41354 208.61478 -169.32842 58.388626 736.78414 -438.41354 0 796100 -438.4159 -438.4159 -23.305043 -15.182942 -29.619118 -25.113068 -438.4159 0 796200 -438.41597 -438.41597 3.0829402 -7.0811308 11.286091 5.0438609 -438.41597 0 796300 -438.41598 -438.41598 -0.62189548 -8.8249778 3.9668334 2.992458 -438.41598 0 796400 -438.41598 -438.41598 -0.00058180401 -0.0078130286 0.00038874479 0.0056788718 -438.41598 0 796500 -438.41598 -438.41598 0.0005669948 -0.0033364621 0.0013240219 0.0037134246 -438.41598 0 796600 -438.41598 -438.41598 3.5748786e-05 -0.00088183331 0.00020796151 0.00078111815 -438.41598 0 796700 -438.41598 -438.41598 9.0059686e-06 -0.00020511077 0.00025722849 -2.5099819e-05 -438.41598 0 796762 -438.41598 -438.41598 -2.951255e-07 -1.189095e-06 4.3121592e-07 -1.2749742e-07 -438.41598 0 Loop time of 0.413284 on 1 procs for 739 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.413543645 -438.415976655 -438.415976655 Force two-norm initial, final = 0.957035 2.03705e-08 Force max component initial, final = 0.907578 5.9464e-09 Final line search alpha, max atom move = 1 5.9464e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29883 | 0.29883 | 0.29883 | 0.0 | 72.31 Neigh | 0.048579 | 0.048579 | 0.048579 | 0.0 | 11.75 Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 4.43 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.06 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.18 Other | | 0.04658 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 796762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796762 -438.37831 -438.37831 199.45047 -78.909117 55.882872 621.37764 -438.37831 0 796800 -438.37989 -438.37989 -12.58921 -22.637412 -20.847446 5.7172297 -438.37989 0 796900 -438.38002 -438.38002 1.3238546 2.4072756 2.4078482 -0.84355993 -438.38002 0 797000 -438.38003 -438.38003 -4.2203968 -1.9982176 -5.9596021 -4.7033706 -438.38003 0 797100 -438.38003 -438.38003 0.6456255 1.2780888 0.88103971 -0.22225204 -438.38003 0 797200 -438.38003 -438.38003 -0.70495159 -1.2990762 -0.13558644 -0.68019213 -438.38003 0 797300 -438.38003 -438.38003 0.0011716428 -0.0085929873 -0.0020426502 0.014150566 -438.38003 0 797366 -438.38003 -438.38003 -0.0076519639 -0.018225438 -0.0071868716 0.0024564179 -438.38003 0 Loop time of 0.364447 on 1 procs for 604 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 = -438.378311108 -438.380034986 -438.380034986 Force two-norm initial, final = 0.795029 2.59794e-05 Force max component initial, final = 0.765526 2.24594e-05 Final line search alpha, max atom move = 1 2.24594e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25341 | 0.25341 | 0.25341 | 0.0 | 69.53 Neigh | 0.052983 | 0.052983 | 0.052983 | 0.0 | 14.54 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 4.78 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.04 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.16 Other | | 0.03987 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 189 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 : 797366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797366 -438.3556 -438.3556 156.92369 -33.541374 44.555074 459.75738 -438.3556 0 797400 -438.35647 -438.35647 19.445454 19.355441 12.641075 26.339845 -438.35647 0 797500 -438.35654 -438.35654 1.7433149 1.6176355 1.6431467 1.9691625 -438.35654 0 797600 -438.35655 -438.35655 -1.1530414 -5.2922885 1.3929287 0.4402356 -438.35655 0 797700 -438.35655 -438.35655 -0.65546082 -0.47839198 -0.19692751 -1.291063 -438.35655 0 797800 -438.35655 -438.35655 -0.23534317 -0.32005187 -0.16030815 -0.22566948 -438.35655 0 797900 -438.35655 -438.35655 -0.036869777 -0.029287123 -0.052705071 -0.028617137 -438.35655 0 798000 -438.35655 -438.35655 -0.079827739 0.035108351 -0.15160937 -0.1229822 -438.35655 0 798100 -438.35655 -438.35655 -0.037360573 0.16574712 -0.025547923 -0.25228091 -438.35655 0 798200 -438.35655 -438.35655 -0.011409584 -0.011776346 -0.0023325947 -0.02011981 -438.35655 0 798300 -438.35655 -438.35655 -0.0066596258 -0.0037791614 -0.0098351605 -0.0063645555 -438.35655 0 798400 -438.35655 -438.35655 -0.00045515978 -0.001402117 -0.00033941979 0.00037605747 -438.35655 0 798500 -438.35655 -438.35655 3.9283892e-09 -9.0072437e-08 1.4368593e-07 -4.1828323e-08 -438.35655 0 798519 -438.35655 -438.35655 -1.2976183e-07 3.2672017e-07 -6.4360767e-07 -7.2397984e-08 -438.35655 0 Loop time of 0.54467 on 1 procs for 1153 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 = -438.355596982 -438.35655006 -438.35655006 Force two-norm initial, final = 0.586083 9.48992e-10 Force max component initial, final = 0.566486 7.93082e-10 Final line search alpha, max atom move = 1 7.93082e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42771 | 0.42771 | 0.42771 | 0.0 | 78.53 Neigh | 0.026801 | 0.026801 | 0.026801 | 0.0 | 4.92 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 4.20 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.08 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.19 Other | | 0.06582 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 112 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 : 798519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798519 -438.34313 -438.34313 104.83877 -4.7190368 31.480477 287.75488 -438.34313 0 798600 -438.34352 -438.34352 -0.44673707 0.81926678 -1.2552299 -0.90424811 -438.34352 0 798700 -438.34353 -438.34353 0.26219488 0.48161345 0.69462792 -0.38965673 -438.34353 0 798800 -438.34353 -438.34353 0.15077333 -0.075356081 0.4111852 0.11649088 -438.34353 0 798900 -438.34353 -438.34353 -0.57432088 -0.59196062 -0.275695 -0.85530701 -438.34353 0 799000 -438.34353 -438.34353 -0.048667698 -0.038370135 -0.051356683 -0.056276275 -438.34353 0 799100 -438.34353 -438.34353 -0.11452254 -0.13644122 -0.11017293 -0.09695347 -438.34353 0 799126 -438.34353 -438.34353 -0.050044002 -0.022228688 -0.10037269 -0.027530633 -438.34353 0 Loop time of 0.303666 on 1 procs for 607 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 = -438.343132671 -438.34352864 -438.34352864 Force two-norm initial, final = 0.3671 0.000144762 Force max component initial, final = 0.35459 0.000123693 Final line search alpha, max atom move = 1 0.000123693 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23461 | 0.23461 | 0.23461 | 0.0 | 77.26 Neigh | 0.02352 | 0.02352 | 0.02352 | 0.0 | 7.75 Comm | 0.012303 | 0.012303 | 0.012303 | 0.0 | 4.05 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.06 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.18 Other | | 0.03253 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 799126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799126 -438.33929 -438.33929 38.646235 3.3336379 12.10321 100.50186 -438.33929 0 799200 -438.33938 -438.33938 -3.2904194 3.2451491 -10.09666 -3.0197471 -438.33938 0 799300 -438.33939 -438.33939 -0.3267413 -2.0005563 0.47117836 0.54915405 -438.33939 0 799400 -438.33939 -438.33939 0.20246638 0.16533698 0.16842626 0.27363591 -438.33939 0 799500 -438.33939 -438.33939 -0.015140076 0.17969508 -0.2303544 0.0052390889 -438.33939 0 799600 -438.33939 -438.33939 0.031016791 0.019104723 0.059369153 0.014576497 -438.33939 0 799700 -438.33939 -438.33939 0.051014351 0.041401327 0.040394576 0.071247149 -438.33939 0 799800 -438.33939 -438.33939 0.013647097 0.037748924 0.0029732798 0.00021908613 -438.33939 0 799900 -438.33939 -438.33939 5.6175207e-05 7.2274569e-05 4.6072314e-05 5.017874e-05 -438.33939 0 800000 -438.33939 -438.33939 -2.7871776e-05 -2.2693192e-05 -1.8004327e-05 -4.2917808e-05 -438.33939 0 800100 -438.33939 -438.33939 3.3050903e-08 1.4563099e-08 4.535696e-08 3.9232649e-08 -438.33939 0 800200 -438.33939 -438.33939 3.4303961e-09 5.5375516e-09 5.4358067e-09 -6.8217018e-10 -438.33939 0 800300 -438.33939 -438.33939 2.1521063e-10 4.8654657e-10 4.0886959e-10 -2.4978428e-10 -438.33939 0 800308 -438.33939 -438.33939 4.727503e-09 7.7028415e-09 3.6245092e-09 2.8551584e-09 -438.33939 0 Loop time of 0.526248 on 1 procs for 1182 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 = -438.339291032 -438.339388469 -438.339388469 Force two-norm initial, final = 0.132023 1.11714e-11 Force max component initial, final = 0.123853 9.49285e-12 Final line search alpha, max atom move = 1 9.49285e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42031 | 0.42031 | 0.42031 | 0.0 | 79.87 Neigh | 0.015235 | 0.015235 | 0.015235 | 0.0 | 2.89 Comm | 0.021913 | 0.021913 | 0.021913 | 0.0 | 4.16 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.07 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.19 Other | | 0.06739 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 52 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 : 800308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800308 -438.34337 -438.34337 -36.85248 -2.6310726 -11.657036 -96.269331 -438.34337 0 800400 -438.34346 -438.34346 0.37641089 0.79969688 0.90065768 -0.57112189 -438.34346 0 800500 -438.34346 -438.34346 -0.096191363 -0.047248916 -0.11325269 -0.12807248 -438.34346 0 800600 -438.34346 -438.34346 -0.11204697 -0.014519131 -0.17132516 -0.15029662 -438.34346 0 800700 -438.34346 -438.34346 0.034365939 0.012833228 0.033480932 0.056783657 -438.34346 0 800800 -438.34346 -438.34346 2.8532222e-05 -0.00016262419 3.6891696e-05 0.00021132916 -438.34346 0 800900 -438.34346 -438.34346 3.2211933e-06 4.3494993e-06 -1.2911383e-06 6.605219e-06 -438.34346 0 801000 -438.34346 -438.34346 -8.5314992e-08 -1.6317009e-07 1.3107848e-07 -2.2385337e-07 -438.34346 0 801100 -438.34346 -438.34346 2.2444178e-09 9.0477255e-10 2.3701059e-10 5.5914703e-09 -438.34346 0 Loop time of 0.36688 on 1 procs for 792 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 = -438.343366458 -438.343460261 -438.343460261 Force two-norm initial, final = 0.126552 1.1579e-11 Force max component initial, final = 0.11864 6.89083e-12 Final line search alpha, max atom move = 1 6.89083e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28838 | 0.28838 | 0.28838 | 0.0 | 78.60 Neigh | 0.015986 | 0.015986 | 0.015986 | 0.0 | 4.36 Comm | 0.01617 | 0.01617 | 0.01617 | 0.0 | 4.41 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.08 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.21 Other | | 0.04528 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 801100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801100 -438.35603 -438.35603 -99.685652 6.339332 -29.668037 -275.72825 -438.35603 0 801200 -438.3564 -438.3564 -0.86199296 0.087361556 -0.053106601 -2.6202338 -438.3564 0 801300 -438.3564 -438.3564 2.8177459 -0.220087 5.7277384 2.9455862 -438.3564 0 801400 -438.3564 -438.3564 0.95496386 -3.0373484 1.431782 4.470458 -438.3564 0 801500 -438.3564 -438.3564 -0.00052319999 0.030541648 0.017531609 -0.049642857 -438.3564 0 801600 -438.3564 -438.3564 0.0036912337 0.010952292 0.00043492077 -0.00031351133 -438.3564 0 801700 -438.3564 -438.3564 0.00010621648 0.00010684654 8.4075349e-05 0.00012772756 -438.3564 0 801800 -438.3564 -438.3564 2.0650694e-06 1.2389971e-06 2.1115862e-06 2.844625e-06 -438.3564 0 801875 -438.3564 -438.3564 -2.9417621e-07 -8.7837984e-07 1.7777887e-07 -1.8192767e-07 -438.3564 0 Loop time of 0.384278 on 1 procs for 775 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 = -438.356025236 -438.356404129 -438.356404129 Force two-norm initial, final = 0.351587 1.13328e-09 Force max component initial, final = 0.339792 1.08235e-09 Final line search alpha, max atom move = 1 1.08235e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29999 | 0.29999 | 0.29999 | 0.0 | 78.06 Neigh | 0.020882 | 0.020882 | 0.020882 | 0.0 | 5.43 Comm | 0.016143 | 0.016143 | 0.016143 | 0.0 | 4.20 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.06 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.18 Other | | 0.04633 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 801875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801875 -438.3789 -438.3789 -146.11324 36.176926 -40.72644 -433.7902 -438.3789 0 801900 -438.37969 -438.37969 -12.361384 -16.714063 -19.449533 -0.92055654 -438.37969 0 802000 -438.37979 -438.37979 5.4163917 3.3800221 8.8658617 4.0032912 -438.37979 0 802100 -438.3798 -438.3798 0.25073822 0.44785033 0.42267225 -0.11830792 -438.3798 0 802200 -438.3798 -438.3798 5.0377262 3.5937884 5.3503399 6.1690505 -438.3798 0 802300 -438.3798 -438.3798 5.5469741e-05 -9.9254219e-06 -1.3120909e-05 0.00018945555 -438.3798 0 802400 -438.3798 -438.3798 2.0604362e-07 2.8814693e-06 2.0631077e-06 -4.3264461e-06 -438.3798 0 802500 -438.3798 -438.3798 -2.0013233e-07 -1.3982573e-07 -2.7641659e-07 -1.8415468e-07 -438.3798 0 802600 -438.3798 -438.3798 -1.2116891e-10 9.9775083e-10 2.971438e-09 -4.3326955e-09 -438.3798 0 802645 -438.3798 -438.3798 -1.7659676e-10 -3.3408575e-09 4.1782028e-09 -1.3671356e-09 -438.3798 0 Loop time of 0.394659 on 1 procs for 770 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.378895715 -438.379798219 -438.379798219 Force two-norm initial, final = 0.552991 7.11822e-12 Force max component initial, final = 0.534544 5.14821e-12 Final line search alpha, max atom move = 1 5.14821e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30261 | 0.30261 | 0.30261 | 0.0 | 76.68 Neigh | 0.029049 | 0.029049 | 0.029049 | 0.0 | 7.36 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 3.96 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.06 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.16 Other | | 0.04649 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 802645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802645 -438.41403 -438.41403 -179.26931 85.504875 -49.119427 -574.19337 -438.41403 0 802700 -438.41556 -438.41556 -12.011985 -9.1467682 -15.91076 -10.978426 -438.41556 0 802800 -438.41563 -438.41563 8.5209404 -4.2839301 11.812763 18.033989 -438.41563 0 802900 -438.41564 -438.41564 0.74243605 0.1894588 0.48223809 1.5556113 -438.41564 0 803000 -438.41564 -438.41564 0.031792583 0.049434476 0.10011397 -0.054170698 -438.41564 0 803100 -438.41564 -438.41564 0.021349369 0.035764849 0.12359243 -0.095309168 -438.41564 0 803200 -438.41564 -438.41564 0.025951474 -0.010166864 0.02411401 0.063907275 -438.41564 0 803300 -438.41564 -438.41564 0.0072154831 0.0072820817 0.012352783 0.0020115843 -438.41564 0 803312 -438.41564 -438.41564 0.002924079 -0.011038059 0.016287917 0.0035223788 -438.41564 0 Loop time of 0.3458 on 1 procs for 667 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 = -438.414031045 -438.415635519 -438.415635519 Force two-norm initial, final = 0.735997 2.68564e-05 Force max component initial, final = 0.707487 2.00671e-05 Final line search alpha, max atom move = 1 2.00671e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25515 | 0.25515 | 0.25515 | 0.0 | 73.79 Neigh | 0.035854 | 0.035854 | 0.035854 | 0.0 | 10.37 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 4.30 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.06 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.18 Other | | 0.03912 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 131 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 : 803312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803312 -438.46405 -438.46405 -180.79662 178.39929 -49.78955 -670.99959 -438.46405 0 803400 -438.46623 -438.46623 0.92958982 -21.839799 -30.011249 54.639817 -438.46623 0 803500 -438.46629 -438.46629 -15.774241 -25.006604 -3.8780695 -18.43805 -438.46629 0 803600 -438.46629 -438.46629 -0.70929603 -0.78540097 0.33396101 -1.6764481 -438.46629 0 803700 -438.46629 -438.46629 1.2204908 1.1597564 1.2740343 1.2276815 -438.46629 0 803800 -438.46629 -438.46629 0.036850662 0.046551164 0.0072709497 0.056729872 -438.46629 0 803900 -438.46629 -438.46629 0.0056094297 -0.030359593 -0.002051577 0.049239459 -438.46629 0 804000 -438.46629 -438.46629 0.0057217168 -0.025282225 0.042045199 0.00040217685 -438.46629 0 804100 -438.46629 -438.46629 0.00059555904 0.00039840622 0.0010744415 0.00031382939 -438.46629 0 804200 -438.46629 -438.46629 0.00011214863 0.00030179528 -0.00020346095 0.00023811155 -438.46629 0 804300 -438.46629 -438.46629 7.7357928e-06 -0.00012849352 0.00011042044 4.1280462e-05 -438.46629 0 804342 -438.46629 -438.46629 0.00028289429 0.0004586527 0.00012813847 0.00026189171 -438.46629 0 Loop time of 0.547701 on 1 procs for 1030 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 = -438.464048685 -438.466291605 -438.466291605 Force two-norm initial, final = 0.877673 6.72747e-07 Force max component initial, final = 0.82666 5.64844e-07 Final line search alpha, max atom move = 1 5.64844e-07 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41297 | 0.41297 | 0.41297 | 0.0 | 75.40 Neigh | 0.048145 | 0.048145 | 0.048145 | 0.0 | 8.79 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 4.08 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.05 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.20 Other | | 0.06286 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 160 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 : 804342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804342 -438.53127 -438.53127 -145.45898 317.11369 -39.306342 -714.1843 -438.53127 0 804400 -438.53377 -438.53377 -9.3106759 -6.3374884 -5.9600384 -15.634501 -438.53377 0 804500 -438.53391 -438.53391 -0.39583927 -2.1972053 0.56991092 0.43977656 -438.53391 0 804600 -438.53392 -438.53392 0.058127479 -0.1688184 -0.15345503 0.49665587 -438.53392 0 804700 -438.53392 -438.53392 0.0097273702 0.07188319 -0.14355685 0.10085577 -438.53392 0 804800 -438.53392 -438.53392 -0.065233373 -0.085218664 0.057899938 -0.16838139 -438.53392 0 804900 -438.53392 -438.53392 -0.0082722366 -0.017362397 -0.0047664002 -0.0026879131 -438.53392 0 805000 -438.53392 -438.53392 0.0010536984 0.0018840859 0.0043639595 -0.0030869502 -438.53392 0 805100 -438.53392 -438.53392 2.6987787e-05 0.00080897893 -0.00032062834 -0.00040738722 -438.53392 0 805200 -438.53392 -438.53392 5.0363926e-07 6.6100746e-07 2.002412e-06 -1.1525017e-06 -438.53392 0 805300 -438.53392 -438.53392 -9.6826733e-08 -8.7076808e-08 -1.5014891e-07 -5.3254482e-08 -438.53392 0 805400 -438.53392 -438.53392 1.5792781e-08 -2.9441503e-10 2.1399583e-08 2.6273175e-08 -438.53392 0 805404 -438.53392 -438.53392 4.7362469e-09 8.7250517e-09 3.7262075e-09 1.7574814e-09 -438.53392 0 Loop time of 0.817981 on 1 procs for 1062 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.531267699 -438.533919929 -438.533919929 Force two-norm initial, final = 0.983419 1.24083e-11 Force max component initial, final = 0.87974 1.07424e-11 Final line search alpha, max atom move = 1 1.07424e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63976 | 0.63976 | 0.63976 | 0.0 | 78.21 Neigh | 0.036367 | 0.036367 | 0.036367 | 0.0 | 4.45 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 2.63 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.04 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.1191 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 805404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805404 -438.61711 -438.61711 -81.704177 487.90788 -19.099768 -713.92064 -438.61711 0 805500 -438.6199 -438.6199 5.6059488 5.4235199 6.6118198 4.7825067 -438.6199 0 805600 -438.61995 -438.61995 -2.2650243 -2.113256 -1.0381073 -3.6437095 -438.61995 0 805700 -438.61995 -438.61995 -0.63354942 -2.8297216 0.69834105 0.23073226 -438.61995 0 805800 -438.61995 -438.61995 0.17825252 0.15182966 0.17688108 0.20604683 -438.61995 0 805900 -438.61995 -438.61995 -0.0012880936 -0.0014200501 -0.0012262873 -0.0012179435 -438.61995 0 806000 -438.61995 -438.61995 -6.883738e-06 -6.380025e-06 -5.2216754e-05 3.7945565e-05 -438.61995 0 806100 -438.61995 -438.61995 5.1935243e-09 1.5108511e-06 -3.5357181e-07 -1.1416987e-06 -438.61995 0 806200 -438.61995 -438.61995 -9.7053876e-09 6.8584458e-10 -1.5554052e-08 -1.4247956e-08 -438.61995 0 806286 -438.61995 -438.61995 4.0768565e-09 -4.2562445e-10 4.2132686e-09 8.4429252e-09 -438.61995 0 Loop time of 0.421685 on 1 procs for 882 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 = -438.617112896 -438.619952786 -438.619952786 Force two-norm initial, final = 1.08248 1.19847e-11 Force max component initial, final = 0.879302 1.04025e-11 Final line search alpha, max atom move = 1 1.04025e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31663 | 0.31663 | 0.31663 | 0.0 | 75.09 Neigh | 0.034328 | 0.034328 | 0.034328 | 0.0 | 8.14 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 4.42 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.04 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.18 Other | | 0.05118 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 134 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 : 806286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806286 -438.72123 -438.72123 45.363121 766.1596 10.387696 -640.45793 -438.72123 0 806300 -438.72331 -438.72331 115.43079 239.29647 -1.5477724 108.54368 -438.72331 0 806400 -438.72382 -438.72382 7.249756 6.4395723 13.10999 2.1997057 -438.72382 0 806500 -438.72384 -438.72384 8.302751 13.314925 6.7475461 4.845782 -438.72384 0 806600 -438.72384 -438.72384 -0.30457641 -0.84496247 -0.16285866 0.094091899 -438.72384 0 806700 -438.72384 -438.72384 0.1334843 -0.11393803 0.2451437 0.26924722 -438.72384 0 806800 -438.72384 -438.72384 0.074742742 0.040780938 0.085790322 0.097656967 -438.72384 0 806900 -438.72384 -438.72384 0.04939694 -0.031769569 0.14685154 0.033108854 -438.72384 0 807000 -438.72384 -438.72384 0.01426774 0.0055063774 0.0090741426 0.028222699 -438.72384 0 807100 -438.72384 -438.72384 -0.00090246892 -0.0028697547 0.00064259244 -0.0004802445 -438.72384 0 807200 -438.72384 -438.72384 -0.00075991082 -0.00063027253 -0.00069673566 -0.00095272428 -438.72384 0 807295 -438.72384 -438.72384 0.00024233457 8.7960929e-05 0.00019066032 0.00044838245 -438.72384 0 Loop time of 0.596774 on 1 procs for 1009 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 = -438.721234667 -438.723839687 -438.723839687 Force two-norm initial, final = 1.24126 6.21722e-07 Force max component initial, final = 0.943552 5.52489e-07 Final line search alpha, max atom move = 1 5.52489e-07 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.463 | 0.463 | 0.463 | 0.0 | 77.58 Neigh | 0.027013 | 0.027013 | 0.027013 | 0.0 | 4.53 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 3.54 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.05 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.17 Other | | 0.08431 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 807295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807295 -438.83743 -438.83743 152.79 995.84694 15.496071 -552.97301 -438.83743 0 807300 -438.83835 -438.83835 30.639287 25.350262 128.965 -62.397403 -438.83835 0 807400 -438.83971 -438.83971 13.878069 36.499754 13.474537 -8.3400846 -438.83971 0 807500 -438.83974 -438.83974 -1.4136421 -0.47200019 -3.3422239 -0.42670218 -438.83974 0 807600 -438.83974 -438.83974 -1.5017986 -4.1411937 0.23907927 -0.60328133 -438.83974 0 807700 -438.83975 -438.83975 -0.00041834349 -0.0010137136 0.00066450742 -0.00090582429 -438.83975 0 807793 -438.83975 -438.83975 0.00021256847 5.1101178e-05 0.0001365407 0.00045006354 -438.83975 0 Loop time of 0.28159 on 1 procs for 498 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.837427622 -438.839745137 -438.839745137 Force two-norm initial, final = 1.40967 6.96348e-07 Force max component initial, final = 1.22641 5.54632e-07 Final line search alpha, max atom move = 1 5.54632e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1974 | 0.1974 | 0.1974 | 0.0 | 70.10 Neigh | 0.047478 | 0.047478 | 0.047478 | 0.0 | 16.86 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 3.82 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.15 Other | | 0.02542 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 807793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807793 -438.95002 -438.95002 131.09358 951.45895 -27.627355 -530.55085 -438.95002 0 807800 -438.95149 -438.95149 -697.26191 -584.86866 -939.94051 -566.97655 -438.95149 0 807900 -438.95227 -438.95227 -42.254188 -39.72622 -57.235096 -29.801248 -438.95227 0 808000 -438.9523 -438.9523 -0.44667278 0.046550881 -1.0650417 -0.32152751 -438.9523 0 808100 -438.95231 -438.95231 0.024437884 -0.011630147 -0.034047349 0.11899115 -438.95231 0 808200 -438.95231 -438.95231 0.20685827 0.27467947 -0.20397269 0.54986801 -438.95231 0 808300 -438.95231 -438.95231 0.010067175 -0.01235749 0.00081924174 0.041739775 -438.95231 0 808400 -438.95231 -438.95231 0.016031231 -0.016558002 0.065579993 -0.00092829869 -438.95231 0 808500 -438.95231 -438.95231 0.030203266 0.014057376 -0.090883326 0.16743575 -438.95231 0 808529 -438.95231 -438.95231 0.00082952685 -0.0014970167 0.0039063571 7.9240089e-05 -438.95231 0 Loop time of 0.360813 on 1 procs for 736 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 = -438.950018426 -438.95230513 -438.95230513 Force two-norm initial, final = 1.34867 1.0168e-05 Force max component initial, final = 1.17182 4.81327e-06 Final line search alpha, max atom move = 1 4.81327e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27399 | 0.27399 | 0.27399 | 0.0 | 75.94 Neigh | 0.028973 | 0.028973 | 0.028973 | 0.0 | 8.03 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 4.11 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.06 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.19 Other | | 0.04211 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 808529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808529 -439.04348 -439.04348 -119.48664 367.95281 -60.831969 -665.58075 -439.04348 0 808600 -439.04686 -439.04686 2.7468702 7.6922556 69.418485 -68.87013 -439.04686 0 808700 -439.04697 -439.04697 -0.3827198 -12.572771 -3.3035092 14.728121 -439.04697 0 808800 -439.047 -439.047 3.6633773 2.142353 7.76257 1.0852089 -439.047 0 808900 -439.047 -439.047 1.4071131 1.3080372 1.3207492 1.592553 -439.047 0 809000 -439.047 -439.047 0.0032000884 0.00027167195 -0.0086537696 0.017982363 -439.047 0 809100 -439.047 -439.047 -0.00097864144 0.011231359 -0.0052917202 -0.0088755629 -439.047 0 809200 -439.047 -439.047 -0.00042376843 0.0016967862 0.0010470112 -0.0040151026 -439.047 0 809300 -439.047 -439.047 9.2921393e-06 -6.23091e-05 6.6095086e-05 2.4090431e-05 -439.047 0 809400 -439.047 -439.047 3.9555158e-08 2.7132729e-08 4.159187e-08 4.9940875e-08 -439.047 0 809500 -439.047 -439.047 2.4907811e-09 8.5213842e-11 5.3922864e-09 1.9948429e-09 -439.047 0 809547 -439.047 -439.047 2.5848138e-09 3.7868874e-09 5.2319442e-09 -1.2643903e-09 -439.047 0 Loop time of 0.551087 on 1 procs for 1018 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 = -439.043482648 -439.047002118 -439.047002118 Force two-norm initial, final = 0.958686 8.2527e-12 Force max component initial, final = 0.819794 6.44447e-12 Final line search alpha, max atom move = 1 6.44447e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41401 | 0.41401 | 0.41401 | 0.0 | 75.13 Neigh | 0.057962 | 0.057962 | 0.057962 | 0.0 | 10.52 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 4.31 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.04 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.15 Other | | 0.05433 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 232 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 : 809547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809547 -439.12118 -439.12118 -538.82644 -635.47217 -37.521322 -943.48584 -439.12118 0 809600 -439.12867 -439.12867 -251.42941 -203.85877 -180.12509 -370.30437 -439.12867 0 809700 -439.12906 -439.12906 0.51430162 0.11137605 2.6067026 -1.1751737 -439.12906 0 809800 -439.12908 -439.12908 6.93717 4.6599412 9.2290471 6.9225219 -439.12908 0 809900 -439.12908 -439.12908 3.8011761 3.1079367 3.5406205 4.7549711 -439.12908 0 810000 -439.12908 -439.12908 -0.15665975 0.025497928 -0.12230459 -0.37317258 -439.12908 0 810100 -439.12908 -439.12908 1.1147912e-05 -2.2651917e-07 -6.5676619e-06 4.0237917e-05 -439.12908 0 810200 -439.12908 -439.12908 3.7411671e-07 2.7016259e-07 5.6591236e-07 2.8627516e-07 -439.12908 0 810220 -439.12908 -439.12908 1.0016746e-07 1.387203e-07 1.2177504e-07 4.0007027e-08 -439.12908 0 Loop time of 0.63265 on 1 procs for 673 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.121176211 -439.129082592 -439.129082592 Force two-norm initial, final = 1.43301 2.40991e-10 Force max component initial, final = 1.16197 1.70821e-10 Final line search alpha, max atom move = 1 1.70821e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45697 | 0.45697 | 0.45697 | 0.0 | 72.23 Neigh | 0.072406 | 0.072406 | 0.072406 | 0.0 | 11.44 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 3.53 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.08016 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 810220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810220 -439.19628 -439.19628 -813.47331 -1352.9672 23.987028 -1111.4398 -439.19628 0 810300 -439.20724 -439.20724 -36.541237 -3.1484307 64.182963 -170.65824 -439.20724 0 810400 -439.20758 -439.20758 -5.6042527 -3.0540816 -6.3870196 -7.371657 -439.20758 0 810500 -439.2076 -439.2076 -0.96437131 -0.42942405 -1.9942405 -0.46944939 -439.2076 0 810600 -439.2076 -439.2076 1.2170402 2.0761787 0.25602361 1.3189182 -439.2076 0 810700 -439.2076 -439.2076 0.027547349 0.0031305644 0.052714202 0.026797282 -439.2076 0 810800 -439.2076 -439.2076 8.5761707e-05 0.002681303 0.00027851552 -0.0027025334 -439.2076 0 810900 -439.2076 -439.2076 -5.9669212e-06 -1.327151e-05 1.7551246e-05 -2.21805e-05 -439.2076 0 811000 -439.2076 -439.2076 -1.4465684e-07 -1.3854499e-07 -1.5189916e-07 -1.4352638e-07 -439.2076 0 811100 -439.2076 -439.2076 -2.0325374e-08 -1.1861346e-08 -3.0101046e-08 -1.9013731e-08 -439.2076 0 811200 -439.2076 -439.2076 -1.8625925e-08 -1.8421304e-08 -2.253774e-08 -1.4918731e-08 -439.2076 0 811300 -439.2076 -439.2076 -1.0422033e-09 -2.298083e-09 -1.2480772e-09 4.1955034e-10 -439.2076 0 811360 -439.2076 -439.2076 1.6076545e-09 3.8022623e-10 3.1788982e-10 4.1248476e-09 -439.2076 0 Loop time of 0.552379 on 1 procs for 1140 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 = -439.196284646 -439.207597537 -439.207597537 Force two-norm initial, final = 2.1851 5.27697e-12 Force max component initial, final = 1.66562 5.07719e-12 Final line search alpha, max atom move = 1 5.07719e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41145 | 0.41145 | 0.41145 | 0.0 | 74.49 Neigh | 0.049283 | 0.049283 | 0.049283 | 0.0 | 8.92 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 4.55 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.06 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.19 Other | | 0.0651 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 184 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 : 811360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811360 -439.26459 -439.26459 -732.57525 -1348.276 114.73207 -964.18184 -439.26459 0 811400 -439.27263 -439.27263 -14.668984 -5.0123286 -0.30747545 -38.687147 -439.27263 0 811500 -439.27333 -439.27333 -22.337819 -26.741654 -10.611041 -29.660762 -439.27333 0 811600 -439.27336 -439.27336 3.9551778 5.2092806 8.9546139 -2.2983612 -439.27336 0 811700 -439.27337 -439.27337 0.14460808 3.5657942 1.4242515 -4.5562214 -439.27337 0 811800 -439.27337 -439.27337 -0.055619527 -0.13637358 -0.0043523524 -0.026132649 -439.27337 0 811900 -439.27337 -439.27337 -0.017686341 -0.03005285 -0.011892042 -0.011114131 -439.27337 0 812000 -439.27337 -439.27337 -0.0051621792 0.00094024563 -0.010464069 -0.005962714 -439.27337 0 812047 -439.27337 -439.27337 0.0008269426 0.0015913799 -0.002066357 0.0029558049 -439.27337 0 Loop time of 0.344705 on 1 procs for 687 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 = -439.264586881 -439.273366905 -439.273366905 Force two-norm initial, final = 2.06893 5.39121e-06 Force max component initial, final = 1.65896 3.63634e-06 Final line search alpha, max atom move = 1 3.63634e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25614 | 0.25614 | 0.25614 | 0.0 | 74.31 Neigh | 0.034366 | 0.034366 | 0.034366 | 0.0 | 9.97 Comm | 0.014646 | 0.014646 | 0.014646 | 0.0 | 4.25 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.06 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.17 Other | | 0.03877 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 812047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812047 -439.30848 -439.30848 -413.53793 -979.58835 261.56101 -522.58646 -439.30848 0 812100 -439.31213 -439.31213 38.089206 64.162845 14.366781 35.737992 -439.31213 0 812200 -439.31226 -439.31226 -0.017696313 -2.3389558 2.0463504 0.23951647 -439.31226 0 812300 -439.31228 -439.31228 -0.85923129 -4.2829161 -0.70850892 2.4137312 -439.31228 0 812400 -439.31229 -439.31229 1.1132737 0.52816802 0.99041332 1.8212397 -439.31229 0 812500 -439.31229 -439.31229 -0.13278137 -0.29375942 0.08667994 -0.19126464 -439.31229 0 812600 -439.31229 -439.31229 -0.23973474 -0.23761559 -0.32885502 -0.1527336 -439.31229 0 812700 -439.31229 -439.31229 -0.034692752 -0.094722425 -0.0066386598 -0.0027171708 -439.31229 0 812800 -439.31229 -439.31229 -0.082318135 -0.18692004 -0.12944205 0.069407688 -439.31229 0 812900 -439.31229 -439.31229 -0.037638126 -0.010856394 -0.023220451 -0.078837532 -439.31229 0 813000 -439.31229 -439.31229 -0.083603479 -0.1490444 -0.087670646 -0.014095391 -439.31229 0 813100 -439.31229 -439.31229 -0.018367658 0.013999348 -0.012182399 -0.056919922 -439.31229 0 813200 -439.31229 -439.31229 -6.6887113e-05 -7.1132768e-05 -0.00040244218 0.00027291361 -439.31229 0 813300 -439.31229 -439.31229 1.0285735e-05 -6.3767825e-06 7.3120245e-05 -3.5886258e-05 -439.31229 0 813400 -439.31229 -439.31229 3.1021513e-07 2.8753913e-07 -2.8539467e-07 9.2850094e-07 -439.31229 0 813401 -439.31229 -439.31229 -4.6848746e-07 -4.5288321e-07 -8.2430758e-07 -1.2827159e-07 -439.31229 0 Loop time of 0.619994 on 1 procs for 1354 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 = -439.308478745 -439.312285512 -439.312285512 Force two-norm initial, final = 1.41717 1.17693e-09 Force max component initial, final = 1.20479 1.01282e-09 Final line search alpha, max atom move = 1 1.01282e-09 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4796 | 0.4796 | 0.4796 | 0.0 | 77.36 Neigh | 0.03586 | 0.03586 | 0.03586 | 0.0 | 5.78 Comm | 0.024511 | 0.024511 | 0.024511 | 0.0 | 3.95 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.05 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.19 Other | | 0.07853 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 145 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 : 813401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813401 -439.3196 -439.3196 -3.2117603 -486.80002 435.54371 41.621031 -439.3196 0 813500 -439.32076 -439.32076 2.4615239 5.3868351 -3.2267946 5.2245313 -439.32076 0 813600 -439.32076 -439.32076 -12.546659 -5.434887 -14.128139 -18.076951 -439.32076 0 813700 -439.32077 -439.32077 1.2161228 1.1551143 1.1385833 1.3546709 -439.32077 0 813800 -439.32077 -439.32077 -6.3342956 -9.8260501 -13.315299 4.1384617 -439.32077 0 813900 -439.32078 -439.32078 0.00072719126 -0.039276908 0.079696189 -0.038237707 -439.32078 0 813982 -439.32078 -439.32078 -0.024512137 -0.0048476842 -0.033970724 -0.034718004 -439.32078 0 Loop time of 0.573477 on 1 procs for 581 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.319600652 -439.320775159 -439.320775159 Force two-norm initial, final = 0.812824 6.21738e-05 Force max component initial, final = 0.598575 4.26874e-05 Final line search alpha, max atom move = 1 4.26874e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42026 | 0.42026 | 0.42026 | 0.0 | 73.28 Neigh | 0.062997 | 0.062997 | 0.062997 | 0.0 | 10.99 Comm | 0.031084 | 0.031084 | 0.031084 | 0.0 | 5.42 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.05845 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 813982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813982 -439.30103 -439.30103 324.20387 -80.523293 584.17068 468.96423 -439.30103 0 814000 -439.30288 -439.30288 -100.93404 1.4394684 -89.147539 -215.09404 -439.30288 0 814100 -439.30311 -439.30311 -2.3304908 -0.69580976 -4.5926814 -1.7029814 -439.30311 0 814200 -439.30312 -439.30312 1.7721808 0.67162678 2.9506654 1.6942501 -439.30312 0 814300 -439.30312 -439.30312 0.28992565 0.28837773 -0.3440632 0.92546243 -439.30312 0 814400 -439.30312 -439.30312 0.10215044 0.16725362 0.06396014 0.075237555 -439.30312 0 814500 -439.30312 -439.30312 0.037566019 0.019002308 0.01926157 0.074434179 -439.30312 0 814600 -439.30312 -439.30312 0.0166316 0.026776083 0.021443345 0.001675373 -439.30312 0 814700 -439.30312 -439.30312 0.004920333 -0.0053445579 -0.015539466 0.035645023 -439.30312 0 814800 -439.30312 -439.30312 0.0015270445 0.00088819589 0.0020596741 0.0016332633 -439.30312 0 814881 -439.30312 -439.30312 -5.4593283e-06 6.1523983e-06 -1.2450957e-05 -1.0079426e-05 -439.30312 0 Loop time of 0.593521 on 1 procs for 899 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 = -439.301025242 -439.30312113 -439.30312113 Force two-norm initial, final = 0.943574 2.38842e-08 Force max component initial, final = 0.718302 1.53059e-08 Final line search alpha, max atom move = 1 1.53059e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42357 | 0.42357 | 0.42357 | 0.0 | 71.37 Neigh | 0.069919 | 0.069919 | 0.069919 | 0.0 | 11.78 Comm | 0.030509 | 0.030509 | 0.030509 | 0.0 | 5.14 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.05 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.14 Other | | 0.06837 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 814881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814881 -439.26251 -439.26251 489.07949 121.30722 682.26923 663.66202 -439.26251 0 814900 -439.26547 -439.26547 44.954113 11.507151 -13.326758 136.68194 -439.26547 0 815000 -439.26578 -439.26578 2.3094331 -2.11805 -2.9689416 12.015291 -439.26578 0 815100 -439.26581 -439.26581 0.44249576 0.77099408 0.3254567 0.2310365 -439.26581 0 815200 -439.26581 -439.26581 -0.4607395 -0.40796479 -1.4362461 0.46199241 -439.26581 0 815300 -439.26581 -439.26581 0.049673142 0.09858325 -0.045181527 0.095617704 -439.26581 0 815400 -439.26581 -439.26581 0.0048762078 0.014980459 -0.012046512 0.011694676 -439.26581 0 815500 -439.26581 -439.26581 0.0063034803 0.001334393 0.0058232476 0.0117528 -439.26581 0 815553 -439.26581 -439.26581 -0.0035164371 -0.0020037093 0.0056266946 -0.014172297 -439.26581 0 Loop time of 0.352198 on 1 procs for 672 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 = -439.262510056 -439.265807554 -439.265807554 Force two-norm initial, final = 1.20211 1.91117e-05 Force max component initial, final = 0.83907 1.74308e-05 Final line search alpha, max atom move = 1 1.74308e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25888 | 0.25888 | 0.25888 | 0.0 | 73.51 Neigh | 0.037377 | 0.037377 | 0.037377 | 0.0 | 10.61 Comm | 0.015743 | 0.015743 | 0.015743 | 0.0 | 4.47 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.05 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.17 Other | | 0.03942 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 150 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 : 815553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815553 -439.2103 -439.2103 546.44889 166.09454 730.26395 742.98819 -439.2103 0 815600 -439.21398 -439.21398 -0.61536018 -4.5988512 -3.5328826 6.2856533 -439.21398 0 815700 -439.21416 -439.21416 -10.080616 -6.4946174 -13.325133 -10.422098 -439.21416 0 815800 -439.21416 -439.21416 2.640252 4.029731 1.0375899 2.853435 -439.21416 0 815900 -439.21416 -439.21416 -0.25298779 -0.67158542 -0.1696444 0.082266453 -439.21416 0 816000 -439.21416 -439.21416 0.01642136 -0.051157334 0.02173069 0.078690723 -439.21416 0 816100 -439.21416 -439.21416 -0.058614571 -0.044164754 -0.053788811 -0.077890147 -439.21416 0 816163 -439.21416 -439.21416 -0.0068809773 0.0036202283 0.01259811 -0.03686127 -439.21416 0 Loop time of 0.335768 on 1 procs for 610 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 = -439.210298325 -439.214163932 -439.214163932 Force two-norm initial, final = 1.32043 5.00116e-05 Force max component initial, final = 0.913985 4.53496e-05 Final line search alpha, max atom move = 1 4.53496e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23441 | 0.23441 | 0.23441 | 0.0 | 69.81 Neigh | 0.044198 | 0.044198 | 0.044198 | 0.0 | 13.16 Comm | 0.015878 | 0.015878 | 0.015878 | 0.0 | 4.73 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.17 Other | | 0.04057 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 165 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 : 816163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816163 -439.15149 -439.15149 501.80045 109.33896 693.52751 702.5349 -439.15149 0 816200 -439.15476 -439.15476 25.217425 68.128989 23.193284 -15.669998 -439.15476 0 816300 -439.15498 -439.15498 -14.566947 -28.895112 -12.728381 -2.0773471 -439.15498 0 816400 -439.155 -439.155 2.8409884 4.2156958 1.109621 3.1976485 -439.155 0 816500 -439.155 -439.155 -0.26968772 0.66375677 -0.5837615 -0.88905844 -439.155 0 816600 -439.155 -439.155 -0.004743247 -0.042227589 0.010695953 0.017301895 -439.155 0 816700 -439.155 -439.155 4.2192936e-06 -2.0385856e-06 6.0607994e-05 -4.5911527e-05 -439.155 0 816800 -439.155 -439.155 2.8185567e-06 -1.2195837e-05 3.4884438e-05 -1.4232931e-05 -439.155 0 816900 -439.155 -439.155 8.088259e-09 7.7543977e-08 -1.3634856e-07 8.3069355e-08 -439.155 0 816917 -439.155 -439.155 8.4013194e-08 7.6305782e-08 9.3824477e-08 8.1909324e-08 -439.155 0 Loop time of 0.453273 on 1 procs for 754 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 = -439.151487271 -439.155001204 -439.155001204 Force two-norm initial, final = 1.24256 1.93417e-10 Force max component initial, final = 0.864489 1.15448e-10 Final line search alpha, max atom move = 1 1.15448e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33385 | 0.33385 | 0.33385 | 0.0 | 73.65 Neigh | 0.039978 | 0.039978 | 0.039978 | 0.0 | 8.82 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 3.50 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.04 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.14 Other | | 0.06278 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 158 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 : 816917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816917 -439.09641 -439.09641 389.84047 0.23726355 587.1338 582.15035 -439.09641 0 817000 -439.09886 -439.09886 -15.371073 -17.535716 -14.503194 -14.074311 -439.09886 0 817100 -439.09891 -439.09891 -0.071490018 0.93898073 -0.92340906 -0.23004173 -439.09891 0 817200 -439.09892 -439.09892 -0.53805476 -0.47934063 -1.2334583 0.098634683 -439.09892 0 817300 -439.09892 -439.09892 0.58612892 0.99113589 0.54577283 0.22147803 -439.09892 0 817400 -439.09892 -439.09892 0.0016512785 0.0010732074 -0.012296809 0.016177437 -439.09892 0 817500 -439.09892 -439.09892 -0.0002770884 -0.00015100256 -0.0010335826 0.00035332001 -439.09892 0 817600 -439.09892 -439.09892 -3.1938664e-05 -2.3548221e-05 -3.6751468e-05 -3.5516304e-05 -439.09892 0 817700 -439.09892 -439.09892 -5.6415311e-08 -8.5043089e-08 -8.7847888e-08 3.6450431e-09 -439.09892 0 817724 -439.09892 -439.09892 8.1018657e-10 8.3022774e-10 -3.995393e-09 5.5957249e-09 -439.09892 0 Loop time of 0.37588 on 1 procs for 807 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 = -439.096414066 -439.098916744 -439.098916744 Force two-norm initial, final = 1.03332 1.08975e-11 Force max component initial, final = 0.72271 6.8884e-12 Final line search alpha, max atom move = 1 6.8884e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27683 | 0.27683 | 0.27683 | 0.0 | 73.65 Neigh | 0.037627 | 0.037627 | 0.037627 | 0.0 | 10.01 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 4.38 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.07 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.17 Other | | 0.04402 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 817724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817724 -439.05509 -439.05509 242.39436 -85.040041 403.33049 408.89265 -439.05509 0 817800 -439.05633 -439.05633 -34.593428 -45.908903 -18.305416 -39.565964 -439.05633 0 817900 -439.05636 -439.05636 -0.32756957 0.25239379 -0.15993932 -1.0751632 -439.05636 0 818000 -439.05636 -439.05636 -0.43685508 -0.53673027 -0.3923909 -0.38144409 -439.05636 0 818100 -439.05636 -439.05636 -0.97456966 -1.2642908 -0.50164868 -1.1577695 -439.05636 0 818200 -439.05636 -439.05636 0.064722488 0.045650615 0.08211649 0.066400358 -439.05636 0 818300 -439.05636 -439.05636 -6.8511322e-05 -9.8586745e-05 -4.3283896e-05 -6.3663324e-05 -439.05636 0 818400 -439.05636 -439.05636 2.4045127e-07 -1.3750657e-07 7.6327892e-07 9.5581472e-08 -439.05636 0 818419 -439.05636 -439.05636 -5.266093e-08 1.8338353e-06 -2.2523083e-06 2.6049021e-07 -439.05636 0 Loop time of 0.455449 on 1 procs for 695 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.055090496 -439.056361813 -439.056361813 Force two-norm initial, final = 0.725097 3.60269e-09 Force max component initial, final = 0.503447 2.77292e-09 Final line search alpha, max atom move = 1 2.77292e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33616 | 0.33616 | 0.33616 | 0.0 | 73.81 Neigh | 0.033116 | 0.033116 | 0.033116 | 0.0 | 7.27 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 3.21 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.04 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.13 Other | | 0.07078 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 134 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 : 818419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818419 -439.03054 -439.03054 109.93684 -107.97608 193.64185 244.14477 -439.03054 0 818500 -439.0309 -439.0309 -3.5409348 1.4037609 -6.276705 -5.7498603 -439.0309 0 818600 -439.03091 -439.03091 -0.047533066 0.022916289 0.055782606 -0.22129809 -439.03091 0 818700 -439.03091 -439.03091 0.17082074 0.59810358 0.25995021 -0.34559157 -439.03091 0 818800 -439.03091 -439.03091 0.052367264 -0.035466502 0.041685299 0.150883 -439.03091 0 818900 -439.03091 -439.03091 -0.00029516695 -0.0067159718 0.00024705674 0.0055834142 -439.03091 0 819000 -439.03091 -439.03091 -0.0003532259 -0.00037132741 -0.00032821821 -0.00036013207 -439.03091 0 819100 -439.03091 -439.03091 -4.5596566e-05 0.0004291963 -0.00027884506 -0.00028714094 -439.03091 0 819200 -439.03091 -439.03091 7.413724e-08 -4.7053124e-07 6.2453099e-07 6.8411963e-08 -439.03091 0 819300 -439.03091 -439.03091 4.7085592e-08 6.3087135e-08 5.886098e-08 1.9308662e-08 -439.03091 0 819329 -439.03091 -439.03091 -1.2954469e-08 2.7652275e-08 6.7513275e-09 -7.326701e-08 -439.03091 0 Loop time of 0.449413 on 1 procs for 910 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 = -439.030537667 -439.030906973 -439.030906973 Force two-norm initial, final = 0.410892 1.21559e-10 Force max component initial, final = 0.300656 9.02219e-11 Final line search alpha, max atom move = 1 9.02219e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34565 | 0.34565 | 0.34565 | 0.0 | 76.91 Neigh | 0.022362 | 0.022362 | 0.022362 | 0.0 | 4.98 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 4.34 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.08 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.20 Other | | 0.06063 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 819329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819329 -439.01944 -439.01944 37.96182 -70.235981 46.454012 137.66743 -439.01944 0 819400 -439.01952 -439.01952 6.008768 3.7246309 9.1679619 5.1337114 -439.01952 0 819500 -439.01953 -439.01953 -1.7619305 -0.27266278 -2.259793 -2.7533356 -439.01953 0 819600 -439.01953 -439.01953 -1.946153 -1.7451 -0.42652908 -3.6668298 -439.01953 0 819680 -439.01953 -439.01953 -0.081850953 -0.061918813 -0.07854511 -0.10508893 -439.01953 0 Loop time of 0.184475 on 1 procs for 351 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 = -439.019439801 -439.019529142 -439.019529142 Force two-norm initial, final = 0.200807 0.000218851 Force max component initial, final = 0.169546 0.000129415 Final line search alpha, max atom move = 1 0.000129415 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13722 | 0.13722 | 0.13722 | 0.0 | 74.39 Neigh | 0.014787 | 0.014787 | 0.014787 | 0.0 | 8.02 Comm | 0.0081894 | 0.0081894 | 0.0081894 | 0.0 | 4.44 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.19 Other | | 0.02385 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 819680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819680 -439.01882 -439.01882 27.790171 1.1337718 2.2226 80.01414 -439.01882 0 819700 -439.01883 -439.01883 -8.2979589 -12.803636 -2.1610391 -9.9292014 -439.01883 0 819800 -439.01883 -439.01883 0.068893903 0.41231073 0.88243634 -1.0880654 -439.01883 0 819900 -439.01884 -439.01884 -0.061027649 -0.073518891 -0.05166716 -0.057896896 -439.01884 0 820000 -439.01884 -439.01884 -0.00052399473 0.0042536268 -0.00091413122 -0.0049114798 -439.01884 0 820100 -439.01884 -439.01884 2.3682494e-07 3.078075e-07 9.3392164e-08 3.0927517e-07 -439.01884 0 820200 -439.01884 -439.01884 3.2432409e-08 2.8381529e-08 1.7372216e-08 5.1543481e-08 -439.01884 0 820223 -439.01884 -439.01884 -1.197385e-08 -5.6117402e-08 -1.4617719e-08 3.481357e-08 -439.01884 0 Loop time of 0.246542 on 1 procs for 543 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 = -439.018817305 -439.018835073 -439.018835073 Force two-norm initial, final = 0.0991306 8.38799e-11 Force max component initial, final = 0.0985447 6.9115e-11 Final line search alpha, max atom move = 1 6.9115e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19549 | 0.19549 | 0.19549 | 0.0 | 79.29 Neigh | 0.0056932 | 0.0056932 | 0.0056932 | 0.0 | 2.31 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 4.33 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.06 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.22 Other | | 0.03398 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 820223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820223 -439.02864 -439.02864 22.045594 75.333548 -33.148251 23.951484 -439.02864 0 820300 -439.02867 -439.02867 0.31681658 -1.4058305 5.8162117 -3.4599314 -439.02867 0 820400 -439.02867 -439.02867 1.364042 1.3904856 1.3018694 1.3997711 -439.02867 0 820500 -439.02867 -439.02867 -0.0054562981 -0.042699658 0.10996501 -0.083634243 -439.02867 0 820600 -439.02867 -439.02867 -0.059407935 -0.067187172 -0.094871905 -0.01616473 -439.02867 0 820658 -439.02867 -439.02867 0.021417662 0.023249357 0.02917974 0.01182389 -439.02867 0 Loop time of 0.203418 on 1 procs for 435 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 = -439.028643745 -439.028666341 -439.028666341 Force two-norm initial, final = 0.106681 4.94303e-05 Force max component initial, final = 0.0927813 3.59408e-05 Final line search alpha, max atom move = 1 3.59408e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16029 | 0.16029 | 0.16029 | 0.0 | 78.80 Neigh | 0.0061834 | 0.0061834 | 0.0061834 | 0.0 | 3.04 Comm | 0.0090356 | 0.0090356 | 0.0090356 | 0.0 | 4.44 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.06 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.23 Other | | 0.02732 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 820658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820658 -439.05197 -439.05197 -47.476081 109.68401 -166.42653 -85.68572 -439.05197 0 820700 -439.05212 -439.05212 -3.359063 -1.7731619 -1.4949779 -6.8090493 -439.05212 0 820800 -439.05213 -439.05213 -0.021232919 0.72894749 0.5634873 -1.3561335 -439.05213 0 820900 -439.05213 -439.05213 -1.2222685 -1.5446855 -1.0840184 -1.0381015 -439.05213 0 821000 -439.05213 -439.05213 0.033340617 -0.010657912 0.036898168 0.073781595 -439.05213 0 821042 -439.05213 -439.05213 0.020187372 0.012050479 0.11713331 -0.068621668 -439.05213 0 Loop time of 0.201952 on 1 procs for 384 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 = -439.051967275 -439.052128527 -439.052128527 Force two-norm initial, final = 0.270742 0.000168425 Force max component initial, final = 0.204973 0.000144282 Final line search alpha, max atom move = 1 0.000144282 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15734 | 0.15734 | 0.15734 | 0.0 | 77.91 Neigh | 0.0088575 | 0.0088575 | 0.0088575 | 0.0 | 4.39 Comm | 0.0084596 | 0.0084596 | 0.0084596 | 0.0 | 4.19 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.05 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.19 Other | | 0.02682 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 821042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821042 -439.09076 -439.09076 -202.50782 53.046357 -389.83961 -270.7302 -439.09076 0 821100 -439.09163 -439.09163 -27.563713 -37.933446 -44.607791 -0.14990214 -439.09163 0 821200 -439.09165 -439.09165 -6.7005699 -11.581949 -5.8719373 -2.647823 -439.09165 0 821300 -439.09165 -439.09165 -2.8380194 -3.9467547 -3.2022747 -1.3650289 -439.09165 0 821400 -439.09166 -439.09166 0.0021583053 -0.16277717 0.23026782 -0.061015734 -439.09166 0 821500 -439.09166 -439.09166 -0.0024074272 -0.0010661547 -0.0047528418 -0.001403285 -439.09166 0 821572 -439.09166 -439.09166 -0.00059294571 -0.0003684613 -0.00018991142 -0.0012204644 -439.09166 0 Loop time of 0.274724 on 1 procs for 530 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 = -439.090755846 -439.091655574 -439.091655574 Force two-norm initial, final = 0.597895 2.00439e-06 Force max component initial, final = 0.480111 1.50292e-06 Final line search alpha, max atom move = 1 1.50292e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19925 | 0.19925 | 0.19925 | 0.0 | 72.53 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 10.60 Comm | 0.012122 | 0.012122 | 0.012122 | 0.0 | 4.41 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.05 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.17 Other | | 0.03363 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 821572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821572 -439.14141 -439.14141 -381.42742 -76.711816 -600.86247 -466.70798 -439.14141 0 821600 -439.14329 -439.14329 -14.333865 6.1843464 -25.126143 -24.059797 -439.14329 0 821700 -439.1434 -439.1434 -23.503152 -24.371205 -13.294925 -32.843327 -439.1434 0 821800 -439.1434 -439.1434 -0.45197731 -0.69925722 -0.078387753 -0.57828695 -439.1434 0 821900 -439.14341 -439.14341 0.074315018 0.57284944 -0.71526439 0.36536001 -439.14341 0 822000 -439.14341 -439.14341 0.00053665705 0.0092185088 -0.0059414545 -0.0016670831 -439.14341 0 822100 -439.14341 -439.14341 2.9974566e-05 0.00070525467 0.00028353736 -0.00089886833 -439.14341 0 822200 -439.14341 -439.14341 0.00022695719 0.00014791437 0.00028865744 0.00024429975 -439.14341 0 822300 -439.14341 -439.14341 -2.3828248e-07 2.5618302e-06 -3.4618394e-06 1.8516173e-07 -439.14341 0 822400 -439.14341 -439.14341 -1.7905366e-08 -3.7803654e-08 -2.2200352e-08 6.2879095e-09 -439.14341 0 822500 -439.14341 -439.14341 -5.2065246e-10 1.1382015e-09 3.4267011e-10 -3.042829e-09 -439.14341 0 822600 -439.14341 -439.14341 -1.6488567e-08 -2.042971e-08 -1.3611593e-08 -1.5424398e-08 -439.14341 0 822605 -439.14341 -439.14341 -2.6732982e-09 -2.6147539e-09 -2.4111654e-09 -2.9939752e-09 -439.14341 0 Loop time of 0.491551 on 1 procs for 1033 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 = -439.141414222 -439.143405053 -439.143405053 Force two-norm initial, final = 0.956134 6.01746e-12 Force max component initial, final = 0.739889 3.68598e-12 Final line search alpha, max atom move = 1 3.68598e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37947 | 0.37947 | 0.37947 | 0.0 | 77.20 Neigh | 0.027158 | 0.027158 | 0.027158 | 0.0 | 5.53 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 4.21 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.04 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.19 Other | | 0.06307 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 822605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822605 -439.1942 -439.1942 -483.41701 -179.51129 -695.86531 -574.87442 -439.1942 0 822700 -439.19692 -439.19692 -5.1116697 -10.803866 -1.1517189 -3.3794239 -439.19692 0 822800 -439.19696 -439.19696 -0.4605705 -1.8385705 -0.84924259 1.3061017 -439.19696 0 822900 -439.19696 -439.19696 -0.10586278 -0.13353022 -0.18221567 -0.00184244 -439.19696 0 823000 -439.19696 -439.19696 -0.34008648 -0.2303769 -0.52475441 -0.26512811 -439.19696 0 823100 -439.19696 -439.19696 -0.0014901279 0.0098864081 -0.0049690106 -0.0093877811 -439.19696 0 823167 -439.19696 -439.19696 0.0033480738 -0.0018789904 0.0010835011 0.010839711 -439.19696 0 Loop time of 0.323572 on 1 procs for 562 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 = -439.194197633 -439.196958722 -439.196958722 Force two-norm initial, final = 1.15061 1.73326e-05 Force max component initial, final = 0.856665 1.33413e-05 Final line search alpha, max atom move = 1 1.33413e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23442 | 0.23442 | 0.23442 | 0.0 | 72.45 Neigh | 0.035295 | 0.035295 | 0.035295 | 0.0 | 10.91 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 4.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.17 Other | | 0.03871 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 823167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823167 -439.23934 -439.23934 -495.42974 -200.44651 -695.21212 -590.63059 -439.23934 0 823200 -439.24206 -439.24206 41.777185 73.559157 35.775715 15.996683 -439.24206 0 823300 -439.24219 -439.24219 0.47184577 0.74149761 0.69239896 -0.018359267 -439.24219 0 823400 -439.24219 -439.24219 -0.037780965 -0.028160587 0.1387277 -0.22391001 -439.24219 0 823500 -439.24219 -439.24219 -0.030167466 0.0082889449 -0.04686768 -0.051923662 -439.24219 0 823600 -439.24219 -439.24219 0.020733279 0.078048417 -0.037159421 0.021310841 -439.24219 0 823700 -439.24219 -439.24219 0.07092085 0.11295825 0.034213138 0.065591162 -439.24219 0 823800 -439.24219 -439.24219 0.0062859493 -0.011455496 0.0069937507 0.023319593 -439.24219 0 823900 -439.24219 -439.24219 -0.0023833393 -0.042607388 0.027340468 0.0081169016 -439.24219 0 824000 -439.24219 -439.24219 -0.00010239951 -0.00088719852 -0.00069684077 0.0012768408 -439.24219 0 824039 -439.24219 -439.24219 0.00013806335 0.00039032411 0.00012123975 -9.7373803e-05 -439.24219 0 Loop time of 0.466924 on 1 procs for 872 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 = -439.239341999 -439.242190562 -439.242190562 Force two-norm initial, final = 1.1678 5.27915e-07 Force max component initial, final = 0.85562 4.80167e-07 Final line search alpha, max atom move = 1 4.80167e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35768 | 0.35768 | 0.35768 | 0.0 | 76.60 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 6.43 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 4.14 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.05 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.18 Other | | 0.05882 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 824039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824039 -439.27089 -439.27089 -426.7116 -130.06673 -623.90843 -526.15964 -439.27089 0 824100 -439.27316 -439.27316 -51.178749 -58.099918 -26.489386 -68.946942 -439.27316 0 824200 -439.2732 -439.2732 -0.39135022 -0.64499061 -2.0125683 1.4835083 -439.2732 0 824300 -439.2732 -439.2732 4.2908576 5.967223 3.5446686 3.3606812 -439.2732 0 824400 -439.2732 -439.2732 -0.13641234 -0.24458934 -0.063662886 -0.10098478 -439.2732 0 824500 -439.2732 -439.2732 -0.020869546 -0.077438716 0.013917797 0.00091228226 -439.2732 0 824600 -439.2732 -439.2732 -0.013691941 0.064348142 -0.078965309 -0.026458657 -439.2732 0 824700 -439.2732 -439.2732 -0.053753168 -0.026372862 -0.066132762 -0.068753881 -439.2732 0 824800 -439.2732 -439.2732 7.1616304e-05 -0.00038949303 0.00024236598 0.00036197597 -439.2732 0 824837 -439.2732 -439.2732 1.7350495e-05 2.1633372e-05 -2.6944754e-05 5.7362868e-05 -439.2732 0 Loop time of 0.431881 on 1 procs for 798 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 = -439.270891905 -439.273200082 -439.273200082 Force two-norm initial, final = 1.03335 1.24462e-07 Force max component initial, final = 0.767654 7.05658e-08 Final line search alpha, max atom move = 1 7.05658e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32563 | 0.32563 | 0.32563 | 0.0 | 75.40 Neigh | 0.027821 | 0.027821 | 0.027821 | 0.0 | 6.44 Comm | 0.019734 | 0.019734 | 0.019734 | 0.0 | 4.57 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.05 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.19 Other | | 0.05765 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 824837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824837 -439.28501 -439.28501 -276.93259 74.620609 -527.09423 -378.32414 -439.28501 0 824900 -439.28637 -439.28637 -3.1091527 -2.1818784 -3.5380575 -3.6075224 -439.28637 0 825000 -439.28639 -439.28639 -0.58987834 1.6148741 -0.019557925 -3.3649512 -439.28639 0 825100 -439.2864 -439.2864 -0.42866832 -0.028796543 -0.29614535 -0.96106308 -439.2864 0 825200 -439.2864 -439.2864 0.012330446 -0.45724827 0.085434188 0.40880542 -439.2864 0 825300 -439.2864 -439.2864 0.008111518 -0.014927958 0.0012331625 0.038029349 -439.2864 0 825400 -439.2864 -439.2864 -5.3767939e-06 7.9009999e-06 -0.00014539459 0.00012136321 -439.2864 0 825500 -439.2864 -439.2864 3.1514061e-06 6.7694784e-06 5.322456e-06 -2.637716e-06 -439.2864 0 825600 -439.2864 -439.2864 2.8606941e-08 3.3518792e-08 2.2562935e-08 2.9739094e-08 -439.2864 0 825670 -439.2864 -439.2864 1.0093468e-08 8.1818429e-09 2.3197382e-08 -1.0988215e-09 -439.2864 0 Loop time of 0.416825 on 1 procs for 833 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 = -439.285008028 -439.286396104 -439.286396104 Force two-norm initial, final = 0.814885 3.28611e-11 Force max component initial, final = 0.648386 2.85435e-11 Final line search alpha, max atom move = 1 2.85435e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31941 | 0.31941 | 0.31941 | 0.0 | 76.63 Neigh | 0.023465 | 0.023465 | 0.023465 | 0.0 | 5.63 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 4.40 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.06 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.19 Other | | 0.05454 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 825670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825670 -439.27757 -439.27757 -1.6341458 463.42731 -396.57977 -71.749978 -439.27757 0 825700 -439.27827 -439.27827 -19.902904 -0.024777337 -42.75288 -16.931055 -439.27827 0 825800 -439.27829 -439.27829 -10.359247 -6.8145959 -18.313547 -5.9495964 -439.27829 0 825900 -439.2783 -439.2783 -0.087104053 -0.01345405 -0.0095969936 -0.23826112 -439.2783 0 826000 -439.2783 -439.2783 0.074913557 0.086462849 0.16672567 -0.028447849 -439.2783 0 826100 -439.2783 -439.2783 -0.0028945926 -0.0049841263 -0.0023747453 -0.0013249062 -439.2783 0 826200 -439.2783 -439.2783 -0.0036865044 -0.002937904 -0.0037103869 -0.0044112223 -439.2783 0 826300 -439.2783 -439.2783 -0.00038174698 -0.00034317901 -0.00055486731 -0.00024719463 -439.2783 0 826400 -439.2783 -439.2783 1.0777802e-06 2.7303358e-06 -2.091829e-07 7.1218775e-07 -439.2783 0 826413 -439.2783 -439.2783 -2.6088732e-08 -4.0231152e-07 -4.7996148e-07 8.0400681e-07 -439.2783 0 Loop time of 0.401155 on 1 procs for 743 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 = -439.27756666 -439.278295316 -439.278295316 Force two-norm initial, final = 0.759632 2.95335e-09 Force max component initial, final = 0.569984 9.88937e-10 Final line search alpha, max atom move = 1 9.88937e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30262 | 0.30262 | 0.30262 | 0.0 | 75.44 Neigh | 0.027918 | 0.027918 | 0.027918 | 0.0 | 6.96 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 4.43 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.06 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.19 Other | | 0.05184 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 826413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826413 -439.24314 -439.24314 384.90728 972.86453 -246.04431 427.9016 -439.24314 0 826500 -439.24606 -439.24606 -8.1298617 -6.7529125 -10.388109 -7.2485641 -439.24606 0 826600 -439.24609 -439.24609 -7.7900277 -10.61559 -13.118817 0.36432401 -439.24609 0 826700 -439.24609 -439.24609 1.7314362 1.681741 3.1657414 0.34682634 -439.24609 0 826800 -439.2461 -439.2461 0.03035129 0.059037354 -0.07063959 0.10265611 -439.2461 0 826900 -439.2461 -439.2461 0.00076330841 -0.032948353 0.066635739 -0.031397461 -439.2461 0 827000 -439.2461 -439.2461 0.064144969 0.017587502 0.081889773 0.092957633 -439.2461 0 827100 -439.2461 -439.2461 -0.0365149 -0.050598606 -0.033784832 -0.025161263 -439.2461 0 827187 -439.2461 -439.2461 0.0012702397 0.0013850561 0.0024043081 2.1354841e-05 -439.2461 0 Loop time of 0.404743 on 1 procs for 774 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 = -439.243142043 -439.246096812 -439.246096812 Force two-norm initial, final = 1.35672 5.53761e-06 Force max component initial, final = 1.19655 2.95961e-06 Final line search alpha, max atom move = 1 2.95961e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30247 | 0.30247 | 0.30247 | 0.0 | 74.73 Neigh | 0.031554 | 0.031554 | 0.031554 | 0.0 | 7.80 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 4.55 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.05 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.19 Other | | 0.05129 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 120 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 : 827187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827187 -439.18326 -439.18326 703.05212 1330.9315 -118.61288 896.83774 -439.18326 0 827200 -439.18967 -439.18967 7.9700585 18.208514 29.332391 -23.63073 -439.18967 0 827300 -439.19046 -439.19046 0.3956604 -1.0201441 -2.3473266 4.5544519 -439.19046 0 827400 -439.1905 -439.1905 3.4241697 3.1114168 4.3698909 2.7912015 -439.1905 0 827500 -439.1905 -439.1905 0.10906702 0.01805987 0.092259185 0.216882 -439.1905 0 827600 -439.1905 -439.1905 0.0079909683 0.092770959 -0.0061062908 -0.062691764 -439.1905 0 827700 -439.1905 -439.1905 -0.0084748674 -0.011336807 0.0079098933 -0.021997689 -439.1905 0 827800 -439.1905 -439.1905 -0.010035049 0.0069057197 0.0097852336 -0.0467961 -439.1905 0 827900 -439.1905 -439.1905 -0.0062826897 0.0041884285 -0.0056588908 -0.017377607 -439.1905 0 828000 -439.1905 -439.1905 -0.02621514 -0.034172714 -0.028558558 -0.015914149 -439.1905 0 828100 -439.1905 -439.1905 -0.0028425043 -0.0065801591 0.00048876523 -0.0024361192 -439.1905 0 828200 -439.1905 -439.1905 -0.012232145 -0.023493589 -0.0062982635 -0.0069045833 -439.1905 0 828300 -439.1905 -439.1905 -9.4984432e-07 4.343983e-06 6.2279114e-06 -1.3421427e-05 -439.1905 0 828400 -439.1905 -439.1905 -1.5331626e-08 -2.8143355e-09 4.1654287e-09 -4.7345971e-08 -439.1905 0 828500 -439.1905 -439.1905 -9.5059836e-09 5.2277868e-09 -2.0971375e-09 -3.16486e-08 -439.1905 0 828562 -439.1905 -439.1905 8.3019588e-10 1.055279e-09 2.9802056e-10 1.1372881e-09 -439.1905 0 Loop time of 0.744412 on 1 procs for 1375 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 = -439.183261024 -439.190501885 -439.190501885 Force two-norm initial, final = 2.00656 3.68603e-12 Force max component initial, final = 1.63727 1.39954e-12 Final line search alpha, max atom move = 1 1.39954e-12 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58827 | 0.58827 | 0.58827 | 0.0 | 79.02 Neigh | 0.035796 | 0.035796 | 0.035796 | 0.0 | 4.81 Comm | 0.02937 | 0.02937 | 0.02937 | 0.0 | 3.95 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.06 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.19 Other | | 0.08917 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 828562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828562 -439.11104 -439.11104 788.90687 1308.8304 -36.232115 1094.1223 -439.11104 0 828600 -439.12037 -439.12037 -271.19559 -307.10627 -312.306 -194.17449 -439.12037 0 828700 -439.12073 -439.12073 -7.1859357 5.596556 3.4476553 -30.602018 -439.12073 0 828800 -439.12075 -439.12075 0.26584569 0.43832244 -1.2457443 1.6049589 -439.12075 0 828900 -439.12077 -439.12077 -4.4746093 0.72095106 -13.557822 -0.58695717 -439.12077 0 829000 -439.12077 -439.12077 -0.51302258 -0.65661796 0.42531989 -1.3077697 -439.12077 0 829100 -439.12077 -439.12077 0.022448674 0.023679578 0.024702245 0.0189642 -439.12077 0 829200 -439.12077 -439.12077 2.3422222e-05 1.9721318e-05 0.00036217551 -0.00031163016 -439.12077 0 829300 -439.12077 -439.12077 6.1161272e-07 9.8481719e-07 1.1307579e-07 7.3694517e-07 -439.12077 0 829309 -439.12077 -439.12077 -9.1622795e-05 -3.2274771e-05 -0.0001237574 -0.00011883621 -439.12077 0 Loop time of 0.449949 on 1 procs for 747 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 = -439.111036937 -439.120768142 -439.120768142 Force two-norm initial, final = 2.13427 2.15193e-07 Force max component initial, final = 1.61071 1.52471e-07 Final line search alpha, max atom move = 1 1.52471e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32093 | 0.32093 | 0.32093 | 0.0 | 71.33 Neigh | 0.053899 | 0.053899 | 0.053899 | 0.0 | 11.98 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 4.56 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.05 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.17 Other | | 0.05359 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 204 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 : 829309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829309 -439.03717 -439.03717 539.79478 639.97729 23.30201 956.10505 -439.03717 0 829400 -439.04399 -439.04399 -7.0288843 -4.1486539 -13.709325 -3.2286742 -439.04399 0 829500 -439.04405 -439.04405 -2.2830434 2.3335002 -10.991198 1.8085677 -439.04405 0 829600 -439.04407 -439.04407 -2.7222723 7.5754737 -1.6336603 -14.10863 -439.04407 0 829700 -439.04407 -439.04407 0.25980436 0.6881617 -0.34923201 0.44048339 -439.04407 0 829800 -439.04407 -439.04407 -0.00012566701 0.0021892968 0.0011548658 -0.0037211637 -439.04407 0 829900 -439.04407 -439.04407 -5.3069023e-08 6.8449628e-07 -7.8339174e-07 -6.0311605e-08 -439.04407 0 830000 -439.04407 -439.04407 -1.5692714e-08 -9.4357769e-09 -4.5850335e-08 8.2079709e-09 -439.04407 0 830100 -439.04407 -439.04407 -2.4414593e-09 -4.0212332e-09 -1.5241971e-09 -1.7789475e-09 -439.04407 0 830162 -439.04407 -439.04407 4.4887628e-10 1.7946923e-09 -7.7608077e-10 3.2801729e-10 -439.04407 0 Loop time of 0.4714 on 1 procs for 853 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 = -439.037166558 -439.044074798 -439.044074798 Force two-norm initial, final = 1.45417 2.92046e-12 Force max component initial, final = 1.17719 2.20964e-12 Final line search alpha, max atom move = 1 2.20964e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34251 | 0.34251 | 0.34251 | 0.0 | 72.66 Neigh | 0.052004 | 0.052004 | 0.052004 | 0.0 | 11.03 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 4.54 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.05 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.17 Other | | 0.05448 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 186 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 : 830162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830162 -438.94874 -438.94874 121.03245 -355.9261 51.59541 667.42803 -438.94874 0 830200 -438.9517 -438.9517 79.803236 108.14086 131.75786 -0.48901342 -438.9517 0 830300 -438.95182 -438.95182 7.8188886 4.7576887 10.874978 7.8239988 -438.95182 0 830400 -438.95183 -438.95183 0.4153733 0.60952051 0.65423999 -0.017640606 -438.95183 0 830500 -438.95183 -438.95183 -0.13618649 0.081713346 -0.047794787 -0.44247802 -438.95183 0 830600 -438.95183 -438.95183 0.057925777 0.17417538 0.11720785 -0.1176059 -438.95183 0 830700 -438.95183 -438.95183 0.0013160854 -0.021244199 0.016148806 0.009043649 -438.95183 0 830800 -438.95183 -438.95183 -0.0047224211 -0.0090162154 -0.0018312657 -0.0033197823 -438.95183 0 830900 -438.95183 -438.95183 3.983949e-06 -0.00013020704 0.00010726573 3.4893159e-05 -438.95183 0 831000 -438.95183 -438.95183 4.2926494e-08 4.6038477e-07 -2.4360433e-07 -8.800095e-08 -438.95183 0 831100 -438.95183 -438.95183 -2.1839673e-08 1.0320396e-08 -4.0384125e-08 -3.5455289e-08 -438.95183 0 831179 -438.95183 -438.95183 -2.7508593e-09 1.157478e-09 -4.941878e-09 -4.4681779e-09 -438.95183 0 Loop time of 0.548093 on 1 procs for 1017 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 = -438.948738252 -438.951833827 -438.951833827 Force two-norm initial, final = 0.957887 8.43962e-12 Force max component initial, final = 0.822043 6.08604e-12 Final line search alpha, max atom move = 1 6.08604e-12 Iterations, force evaluations = 1017 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4216 | 0.4216 | 0.4216 | 0.0 | 76.92 Neigh | 0.030952 | 0.030952 | 0.030952 | 0.0 | 5.65 Comm | 0.02321 | 0.02321 | 0.02321 | 0.0 | 4.23 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.06 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.19 Other | | 0.07097 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 113 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 : 831179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831179 -438.8382 -438.8382 -145.39896 -981.42037 22.258013 522.96548 -438.8382 0 831200 -438.8401 -438.8401 -34.709918 -45.539741 -63.553089 4.9630767 -438.8401 0 831300 -438.8403 -438.8403 -8.4051813 -8.9958987 -7.4196643 -8.7999808 -438.8403 0 831400 -438.84031 -438.84031 -0.21118435 0.14388176 -1.6128804 0.83544558 -438.84031 0 831500 -438.84031 -438.84031 -0.042057993 -0.024499251 -0.11315107 0.011476345 -438.84031 0 831600 -438.84031 -438.84031 -0.0084509557 -0.051815927 0.028395345 -0.0019322859 -438.84031 0 831700 -438.84031 -438.84031 -0.0048974009 0.012472986 -0.033860559 0.0066953705 -438.84031 0 831800 -438.84031 -438.84031 -0.0029383239 -0.0080620173 0.008873861 -0.0096268155 -438.84031 0 831900 -438.84031 -438.84031 -3.0611998e-05 2.0685284e-05 -0.0003051314 0.00019261012 -438.84031 0 832000 -438.84031 -438.84031 -2.4484432e-05 1.005306e-05 -4.5921604e-05 -3.758475e-05 -438.84031 0 832100 -438.84031 -438.84031 -1.9121049e-06 -3.4115902e-06 -7.6357627e-07 -1.5611483e-06 -438.84031 0 832200 -438.84031 -438.84031 5.7444164e-08 -1.5518811e-07 6.4053062e-07 -3.1301002e-07 -438.84031 0 832300 -438.84031 -438.84031 2.780842e-09 1.8024101e-08 3.4998063e-09 -1.3181381e-08 -438.84031 0 832400 -438.84031 -438.84031 6.903963e-09 1.0456531e-08 4.8833475e-09 5.37201e-09 -438.84031 0 Loop time of 0.640699 on 1 procs for 1221 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 = -438.838197843 -438.84031324 -438.84031324 Force two-norm initial, final = 1.37762 1.78472e-11 Force max component initial, final = 1.20885 1.28915e-11 Final line search alpha, max atom move = 1 1.28915e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49206 | 0.49206 | 0.49206 | 0.0 | 76.80 Neigh | 0.041502 | 0.041502 | 0.041502 | 0.0 | 6.48 Comm | 0.026482 | 0.026482 | 0.026482 | 0.0 | 4.13 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.05 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.18 Other | | 0.0792 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 146 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 : 832400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832400 -438.7224 -438.7224 -149.55214 -1019.0386 -15.171089 585.5533 -438.7224 0 832500 -438.72471 -438.72471 -1.703969 -7.502827 3.9792752 -1.5883552 -438.72471 0 832600 -438.72476 -438.72476 -2.2282138 -0.17659313 3.3724006 -9.8804489 -438.72476 0 832700 -438.72476 -438.72476 -0.023507433 0.0030183768 0.04161804 -0.11515872 -438.72476 0 832800 -438.72476 -438.72476 -0.01380979 0.085367661 -0.063197605 -0.063599427 -438.72476 0 832900 -438.72476 -438.72476 -0.0082593837 -0.0045372619 -0.012698526 -0.0075423634 -438.72476 0 833000 -438.72476 -438.72476 -0.00025446398 -2.6663558e-05 -0.00061574384 -0.00012098456 -438.72476 0 833100 -438.72476 -438.72476 -2.2566536e-06 8.8884943e-06 -8.5808707e-06 -7.0775842e-06 -438.72476 0 833200 -438.72476 -438.72476 6.7164121e-08 4.4098797e-08 6.3808907e-08 9.3584658e-08 -438.72476 0 833300 -438.72476 -438.72476 -1.4956555e-08 -1.0628035e-08 -1.2196269e-08 -2.204536e-08 -438.72476 0 833388 -438.72476 -438.72476 3.3895692e-10 2.2274767e-10 -2.3658688e-10 1.03071e-09 -438.72476 0 Loop time of 0.800026 on 1 procs for 988 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 = -438.722395401 -438.72476196 -438.72476196 Force two-norm initial, final = 1.45609 1.71044e-12 Force max component initial, final = 1.25507 1.26863e-12 Final line search alpha, max atom move = 1 1.26863e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56324 | 0.56324 | 0.56324 | 0.0 | 70.40 Neigh | 0.092463 | 0.092463 | 0.092463 | 0.0 | 11.56 Comm | 0.052669 | 0.052669 | 0.052669 | 0.0 | 6.58 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.11 Other | | 0.09058 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 833388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833388 -438.70978 -438.70978 9.0031636 -37.216089 -56.074833 120.30041 -438.70978 0 833400 -438.70983 -438.70983 7.5180538 3.2127989 3.2423607 16.099002 -438.70983 0 833500 -438.70986 -438.70986 -3.019165 -4.0457281 -1.285659 -3.7261079 -438.70986 0 833600 -438.70986 -438.70986 -0.25717397 -0.16905874 -0.48097975 -0.12148341 -438.70986 0 833700 -438.70986 -438.70986 -0.092058722 -0.14486466 -0.1417766 0.010465094 -438.70986 0 833800 -438.70986 -438.70986 -0.28598744 -0.30622955 -0.11611328 -0.4356195 -438.70986 0 833900 -438.70986 -438.70986 -0.014743021 -0.018949237 -0.0071684739 -0.018111352 -438.70986 0 834000 -438.70986 -438.70986 -0.020982909 -0.026546904 -0.029857821 -0.0065440021 -438.70986 0 834100 -438.70986 -438.70986 -0.0058969147 -0.02342359 -0.094901644 0.10063449 -438.70986 0 834200 -438.70986 -438.70986 0.00076132296 0.00059542298 0.0024078277 -0.0007192818 -438.70986 0 834300 -438.70986 -438.70986 6.2883939e-06 -6.4923882e-05 1.0177013e-05 7.361205e-05 -438.70986 0 834400 -438.70986 -438.70986 1.4666971e-06 -5.4429943e-06 1.1906097e-05 -2.0630115e-06 -438.70986 0 834500 -438.70986 -438.70986 4.6764726e-08 -3.9409295e-07 4.752509e-07 5.9136226e-08 -438.70986 0 834600 -438.70986 -438.70986 -3.770621e-10 3.2467322e-10 9.9044683e-10 -2.4463063e-09 -438.70986 0 Loop time of 0.506472 on 1 procs for 1212 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 = -438.709778252 -438.709857032 -438.709857032 Force two-norm initial, final = 0.173024 5.40209e-12 Force max component initial, final = 0.148153 3.01249e-12 Final line search alpha, max atom move = 1 3.01249e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40821 | 0.40821 | 0.40821 | 0.0 | 80.60 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 2.41 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 3.98 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.05 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.19 Other | | 0.06466 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 834600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834600 -438.6021 -438.6021 -1.8896134 -764.49516 13.373895 745.45242 -438.6021 0 834700 -438.60509 -438.60509 -5.8087983 -5.3066383 -8.2057204 -3.9140363 -438.60509 0 834800 -438.60513 -438.60513 -2.3449555 -0.38123695 -5.6132566 -1.040373 -438.60513 0 834900 -438.60513 -438.60513 0.64172469 0.23702587 1.374016 0.31413221 -438.60513 0 835000 -438.60513 -438.60513 0.085632158 0.082771438 0.12359518 0.05052986 -438.60513 0 835100 -438.60513 -438.60513 0.0036350996 0.0067982584 -0.0015164674 0.0056235078 -438.60513 0 835200 -438.60513 -438.60513 0.00076111318 -0.01382457 0.016037076 7.0832852e-05 -438.60513 0 835300 -438.60513 -438.60513 0.0033062444 0.01784569 -0.0055759435 -0.0023510131 -438.60513 0 835400 -438.60513 -438.60513 -0.00017218547 -0.00034567053 -0.00012393267 -4.695321e-05 -438.60513 0 835500 -438.60513 -438.60513 1.0607711e-07 6.763222e-08 1.3249496e-07 1.1810414e-07 -438.60513 0 835600 -438.60513 -438.60513 1.9601942e-09 9.6155122e-10 8.2097297e-09 -3.2906985e-09 -438.60513 0 835652 -438.60513 -438.60513 1.4938674e-09 3.1318126e-09 2.734235e-09 -1.3844455e-09 -438.60513 0 Loop time of 0.557208 on 1 procs for 1052 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.602095959 -438.605130995 -438.605130995 Force two-norm initial, final = 1.33101 6.04842e-12 Force max component initial, final = 0.941506 3.86003e-12 Final line search alpha, max atom move = 1 3.86003e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4357 | 0.4357 | 0.4357 | 0.0 | 78.19 Neigh | 0.034507 | 0.034507 | 0.034507 | 0.0 | 6.19 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 3.98 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.05 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.17 Other | | 0.06355 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 142 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 : 835652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835652 -438.51539 -438.51539 138.45875 -471.6857 45.921921 841.14004 -438.51539 0 835700 -438.5186 -438.5186 -5.8966248 -11.214065 -16.182252 9.7064427 -438.5186 0 835800 -438.51874 -438.51874 -22.003321 -6.192657 -15.187968 -44.629337 -438.51874 0 835900 -438.51877 -438.51877 9.8334124 4.1151855 7.6804823 17.704569 -438.51877 0 836000 -438.51878 -438.51878 2.4126331 3.4050918 2.921562 0.9112454 -438.51878 0 836100 -438.51878 -438.51878 -1.649296 -1.2827561 -1.6234115 -2.0417204 -438.51878 0 836200 -438.51878 -438.51878 0.46544119 0.29560651 -0.098391861 1.1991089 -438.51878 0 836300 -438.51878 -438.51878 0.047510177 0.061467742 0.088198745 -0.0071359575 -438.51878 0 836400 -438.51878 -438.51878 -0.013806444 0.086910938 -0.25261763 0.12428736 -438.51878 0 836500 -438.51878 -438.51878 -0.0057066111 -0.0064230806 -0.0087262428 -0.00197051 -438.51878 0 836600 -438.51878 -438.51878 -0.0001059217 2.9735572e-05 -7.5085618e-05 -0.00027241506 -438.51878 0 836700 -438.51878 -438.51878 -5.1655962e-07 -1.9656541e-06 -2.5461126e-06 2.9620879e-06 -438.51878 0 836800 -438.51878 -438.51878 3.9195685e-09 -3.5737203e-08 4.1536077e-08 5.9598319e-09 -438.51878 0 836813 -438.51878 -438.51878 -8.7276491e-08 -2.5874732e-08 -5.119231e-09 -2.3083551e-07 -438.51878 0 Loop time of 0.616124 on 1 procs for 1161 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 = -438.515386541 -438.518782978 -438.518782978 Force two-norm initial, final = 1.21167 2.89154e-10 Force max component initial, final = 1.03592 2.84188e-10 Final line search alpha, max atom move = 1 2.84188e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45802 | 0.45802 | 0.45802 | 0.0 | 74.34 Neigh | 0.055833 | 0.055833 | 0.055833 | 0.0 | 9.06 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 4.47 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.06 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.19 Other | | 0.07325 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 222 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 : 836813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836813 -438.44865 -438.44865 195.97628 -298.17934 63.131352 822.97684 -438.44865 0 836900 -438.45169 -438.45169 3.7830332 2.9479603 -4.192132 12.593271 -438.45169 0 837000 -438.45174 -438.45174 2.8060545 6.9902001 -3.156757 4.5847204 -438.45174 0 837100 -438.45175 -438.45175 0.23684635 0.43921076 0.2751979 -0.0038696107 -438.45175 0 837200 -438.45175 -438.45175 0.020796871 0.011388325 0.068058584 -0.017056297 -438.45175 0 837300 -438.45175 -438.45175 -8.6244513e-06 0.00402838 -0.0025643589 -0.0014898945 -438.45175 0 837400 -438.45175 -438.45175 6.6053574e-06 -1.8146034e-05 1.2540686e-05 2.542142e-05 -438.45175 0 837474 -438.45175 -438.45175 -8.6627602e-08 -3.9770146e-06 4.6429822e-06 -9.2585042e-07 -438.45175 0 Loop time of 0.345495 on 1 procs for 661 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 = -438.448652045 -438.45174556 -438.45174556 Force two-norm initial, final = 1.10531 8.97034e-09 Force max component initial, final = 1.01366 5.71891e-09 Final line search alpha, max atom move = 1 5.71891e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25735 | 0.25735 | 0.25735 | 0.0 | 74.49 Neigh | 0.03435 | 0.03435 | 0.03435 | 0.0 | 9.94 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 5.13 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.14 Other | | 0.03542 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 837474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837474 -438.39981 -438.39981 220.15174 -163.07518 69.591748 753.93864 -438.39981 0 837500 -438.40203 -438.40203 23.742739 60.471935 18.902174 -8.1458922 -438.40203 0 837600 -438.40231 -438.40231 1.3487889 -3.4059977 2.9980367 4.4543278 -438.40231 0 837700 -438.40233 -438.40233 -0.13333564 -1.4918284 0.76271368 0.32910775 -438.40233 0 837800 -438.40233 -438.40233 -0.047825374 -1.4911231 0.90980388 0.4378431 -438.40233 0 837900 -438.40233 -438.40233 -0.013955775 -0.0093279866 0.024636021 -0.057175361 -438.40233 0 838000 -438.40233 -438.40233 -0.030847916 -0.019926209 -0.065331099 -0.0072864411 -438.40233 0 838100 -438.40233 -438.40233 -0.0027678415 0.00074688449 -0.0050382932 -0.0040121156 -438.40233 0 838200 -438.40233 -438.40233 -0.0043607763 -0.0059005519 -0.003284647 -0.0038971301 -438.40233 0 838282 -438.40233 -438.40233 -4.1676316e-05 -3.9975617e-05 -4.7013101e-05 -3.804023e-05 -438.40233 0 Loop time of 0.417252 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 = -438.399809024 -438.402332898 -438.402332898 Force two-norm initial, final = 0.977765 8.94454e-08 Force max component initial, final = 0.928749 5.79184e-08 Final line search alpha, max atom move = 1 5.79184e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30774 | 0.30774 | 0.30774 | 0.0 | 73.76 Neigh | 0.042766 | 0.042766 | 0.042766 | 0.0 | 10.25 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 4.27 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.05 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.17 Other | | 0.04802 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 158 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 : 838282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838282 -438.36605 -438.36605 210.18343 -69.510171 65.300723 634.75973 -438.36605 0 838300 -438.36754 -438.36754 -40.226071 -2.7851603 -90.291404 -27.60165 -438.36754 0 838400 -438.36779 -438.36779 -10.582343 -21.702554 -27.415847 17.371371 -438.36779 0 838500 -438.36782 -438.36782 -0.26480577 -0.51011014 -0.15261979 -0.13168738 -438.36782 0 838600 -438.36782 -438.36782 0.2254979 0.3867564 0.37808701 -0.088349721 -438.36782 0 838700 -438.36782 -438.36782 0.069446142 0.088893439 0.2492713 -0.12982631 -438.36782 0 838800 -438.36782 -438.36782 0.011044648 -0.013692582 -0.011661819 0.058488345 -438.36782 0 838900 -438.36782 -438.36782 0.037325475 0.069225239 -0.0055408743 0.048292061 -438.36782 0 839000 -438.36782 -438.36782 0.0012069298 0.0013263315 0.00067689049 0.0016175673 -438.36782 0 839100 -438.36782 -438.36782 0.00015431289 0.00014337889 0.00014692224 0.00017263755 -438.36782 0 839200 -438.36782 -438.36782 2.1101334e-06 -4.8612505e-06 1.7684448e-06 9.4232059e-06 -438.36782 0 839300 -438.36782 -438.36782 9.4836965e-09 7.1226392e-09 5.8193739e-09 1.5509076e-08 -438.36782 0 839400 -438.36782 -438.36782 1.4782836e-08 2.6388633e-08 1.3255461e-08 4.7044149e-09 -438.36782 0 839489 -438.36782 -438.36782 -1.4735334e-10 -2.2446542e-09 1.2481305e-09 5.5446376e-10 -438.36782 0 Loop time of 0.534385 on 1 procs for 1207 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 = -438.366052311 -438.367820467 -438.367820467 Force two-norm initial, final = 0.811543 3.629e-12 Force max component initial, final = 0.78205 2.76624e-12 Final line search alpha, max atom move = 1 2.76624e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41323 | 0.41323 | 0.41323 | 0.0 | 77.33 Neigh | 0.035508 | 0.035508 | 0.035508 | 0.0 | 6.64 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 4.15 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.06 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.19 Other | | 0.06218 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 146 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 : 839489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839489 -438.34432 -438.34432 171.58858 -17.443313 53.868785 478.34026 -438.34432 0 839500 -438.34501 -438.34501 -32.421229 -30.421786 -26.865161 -39.976741 -438.34501 0 839600 -438.34532 -438.34532 16.16152 32.012112 3.149917 13.32253 -438.34532 0 839700 -438.34534 -438.34534 0.64170435 0.33004758 0.9576258 0.63743968 -438.34534 0 839800 -438.34534 -438.34534 -0.97688686 -1.6677527 -0.15677382 -1.106134 -438.34534 0 839900 -438.34534 -438.34534 0.045699432 -0.063852604 0.059528197 0.1414227 -438.34534 0 840000 -438.34534 -438.34534 -0.00038327372 -0.0029360357 -0.00069698374 0.0024831983 -438.34534 0 840100 -438.34534 -438.34534 -0.00028733249 -0.00046121884 -5.1270651e-05 -0.00034950798 -438.34534 0 840200 -438.34534 -438.34534 3.1112369e-06 3.3766825e-06 3.2097789e-06 2.7472495e-06 -438.34534 0 840274 -438.34534 -438.34534 2.6059088e-08 1.0107153e-08 3.1191895e-08 3.6878216e-08 -438.34534 0 Loop time of 0.38368 on 1 procs for 785 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 = -438.34432266 -438.3453402 -438.3453402 Force two-norm initial, final = 0.609674 6.19273e-11 Force max component initial, final = 0.589413 4.54389e-11 Final line search alpha, max atom move = 1 4.54389e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29015 | 0.29015 | 0.29015 | 0.0 | 75.62 Neigh | 0.028904 | 0.028904 | 0.028904 | 0.0 | 7.53 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 4.39 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.06 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.19 Other | | 0.04681 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 840274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840274 -438.33231 -438.33231 115.26261 6.6811635 37.698541 301.40812 -438.33231 0 840300 -438.33269 -438.33269 42.40929 11.164041 4.872995 111.19083 -438.33269 0 840400 -438.33274 -438.33274 -0.18785612 -0.54754378 -1.0716421 1.0556175 -438.33274 0 840500 -438.33274 -438.33274 -0.1095454 0.80876671 -2.1163387 0.97893578 -438.33274 0 840600 -438.33274 -438.33274 -0.0022140784 -0.0056824556 -0.010580278 0.0096204988 -438.33274 0 840700 -438.33274 -438.33274 0.010866869 0.014605857 0.01079279 0.007201961 -438.33274 0 840800 -438.33274 -438.33274 -0.00017416245 -6.6355594e-05 -6.6961986e-05 -0.00038916976 -438.33274 0 840900 -438.33274 -438.33274 -0.00025054394 -0.00036806217 1.0768769e-05 -0.00039433843 -438.33274 0 841000 -438.33274 -438.33274 5.7375128e-05 5.5014308e-05 5.4564717e-05 6.2546359e-05 -438.33274 0 841100 -438.33274 -438.33274 -1.178208e-08 1.5418163e-08 -7.3977848e-09 -4.3366618e-08 -438.33274 0 841118 -438.33274 -438.33274 -2.2031449e-09 -1.0887674e-09 -3.1882082e-09 -2.3324591e-09 -438.33274 0 Loop time of 0.476171 on 1 procs for 844 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 = -438.33231309 -438.332743816 -438.332743816 Force two-norm initial, final = 0.385331 8.45105e-12 Force max component initial, final = 0.371436 3.92919e-12 Final line search alpha, max atom move = 1 3.92919e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37916 | 0.37916 | 0.37916 | 0.0 | 79.63 Neigh | 0.02108 | 0.02108 | 0.02108 | 0.0 | 4.43 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 3.32 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.06 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.15 Other | | 0.05909 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 88 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 : 841118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841118 -438.32856 -438.32856 42.784826 7.6837928 14.50796 106.16273 -438.32856 0 841200 -438.32866 -438.32866 -1.8036129 -1.5137365 -2.1576172 -1.739485 -438.32866 0 841300 -438.32867 -438.32867 0.18150867 0.19941841 -0.07082744 0.41593504 -438.32867 0 841400 -438.32867 -438.32867 1.9161342 2.4581581 1.3863731 1.9038714 -438.32867 0 841500 -438.32867 -438.32867 0.24249011 0.24913555 0.25521491 0.22311987 -438.32867 0 841600 -438.32867 -438.32867 0.044017104 0.031925937 0.052727869 0.047397506 -438.32867 0 841625 -438.32867 -438.32867 -0.043933801 -0.037820025 -0.047987993 -0.045993383 -438.32867 0 Loop time of 0.229063 on 1 procs for 507 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 = -438.328561724 -438.328668532 -438.328668532 Force two-norm initial, final = 0.139964 9.5156e-05 Force max component initial, final = 0.130837 5.91429e-05 Final line search alpha, max atom move = 1 5.91429e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17639 | 0.17639 | 0.17639 | 0.0 | 77.01 Neigh | 0.015422 | 0.015422 | 0.015422 | 0.0 | 6.73 Comm | 0.0093465 | 0.0093465 | 0.0093465 | 0.0 | 4.08 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.18 Other | | 0.02742 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 841625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841625 -438.33254 -438.33254 -40.75444 -7.1808845 -13.980194 -101.10224 -438.33254 0 841700 -438.33263 -438.33263 1.141057 7.0434111 -3.15926 -0.46098019 -438.33263 0 841800 -438.33264 -438.33264 -4.5516787 -3.1359503 -6.5262575 -3.9928284 -438.33264 0 841900 -438.33264 -438.33264 -0.80354209 0.61336254 -1.7695704 -1.2544184 -438.33264 0 842000 -438.33264 -438.33264 0.047217928 0.052917668 0.023074297 0.065661819 -438.33264 0 842100 -438.33264 -438.33264 0.055310949 0.080856953 0.025312783 0.05976311 -438.33264 0 842200 -438.33264 -438.33264 0.035523847 0.037904464 0.026112388 0.042554691 -438.33264 0 842300 -438.33264 -438.33264 0.0060622928 0.0050504382 0.0033136216 0.0098228186 -438.33264 0 842400 -438.33264 -438.33264 -1.0531365e-05 -3.2702471e-05 -7.0179428e-06 8.1263208e-06 -438.33264 0 842500 -438.33264 -438.33264 -1.6595821e-05 -1.0026977e-05 -2.2607834e-05 -1.7152653e-05 -438.33264 0 842600 -438.33264 -438.33264 -2.996742e-08 -3.5167475e-08 -8.7412319e-09 -4.5993554e-08 -438.33264 0 842700 -438.33264 -438.33264 6.0865453e-09 2.9311534e-09 4.1789842e-09 1.1149498e-08 -438.33264 0 842800 -438.33264 -438.33264 1.5175871e-09 7.1758339e-10 7.8436491e-10 3.050813e-09 -438.33264 0 842803 -438.33264 -438.33264 -7.5455832e-10 1.0571619e-09 2.0232106e-09 -5.3440474e-09 -438.33264 0 Loop time of 0.574577 on 1 procs for 1178 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 = -438.332535039 -438.332637627 -438.332637627 Force two-norm initial, final = 0.13349 7.54887e-12 Force max component initial, final = 0.124604 6.58633e-12 Final line search alpha, max atom move = 1 6.58633e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45708 | 0.45708 | 0.45708 | 0.0 | 79.55 Neigh | 0.018814 | 0.018814 | 0.018814 | 0.0 | 3.27 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 4.02 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.07 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.21 Other | | 0.07399 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 842803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842803 -438.34471 -438.34471 -109.83278 -5.2625699 -35.929194 -288.30659 -438.34471 0 842900 -438.34511 -438.34511 -22.152314 -13.58939 -26.339236 -26.528316 -438.34511 0 843000 -438.34512 -438.34512 1.8747397 1.1575259 3.0385255 1.4281677 -438.34512 0 843100 -438.34512 -438.34512 -0.029886822 -0.30451051 -0.03883327 0.25368331 -438.34512 0 843200 -438.34512 -438.34512 0.29618964 0.26499827 0.32704457 0.29652607 -438.34512 0 843300 -438.34512 -438.34512 0.092732474 0.099791898 0.06787956 0.11052597 -438.34512 0 843400 -438.34512 -438.34512 0.05815889 0.084268072 0.04821557 0.04199303 -438.34512 0 843462 -438.34512 -438.34512 0.029816685 0.04116167 0.004180893 0.04410749 -438.34512 0 Loop time of 0.365871 on 1 procs for 659 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 = -438.344705486 -438.345115986 -438.345115986 Force two-norm initial, final = 0.368389 9.89075e-05 Force max component initial, final = 0.355315 5.43604e-05 Final line search alpha, max atom move = 1 5.43604e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28056 | 0.28056 | 0.28056 | 0.0 | 76.68 Neigh | 0.026548 | 0.026548 | 0.026548 | 0.0 | 7.26 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 4.30 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.06 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.17 Other | | 0.04218 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 843462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843462 -438.3665 -438.3665 -159.91798 20.654252 -50.064102 -450.34409 -438.3665 0 843500 -438.36739 -438.36739 5.2275232 6.7482138 7.1844257 1.7499301 -438.36739 0 843600 -438.36745 -438.36745 -8.6915002 -14.830892 -3.3130272 -7.9305811 -438.36745 0 843700 -438.36746 -438.36746 -0.43332142 -0.76348295 -0.27658547 -0.25989584 -438.36746 0 843800 -438.36746 -438.36746 0.10034078 0.062817892 0.14402939 0.094175065 -438.36746 0 843900 -438.36746 -438.36746 -0.0014788445 -0.025099324 -0.01653823 0.037201021 -438.36746 0 843931 -438.36746 -438.36746 -0.00020742698 -0.0005222765 -0.00040275613 0.00030275169 -438.36746 0 Loop time of 0.298814 on 1 procs for 469 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 = -438.366496355 -438.367456752 -438.367456752 Force two-norm initial, final = 0.573851 1.53881e-06 Force max component initial, final = 0.554975 6.43506e-07 Final line search alpha, max atom move = 1 6.43506e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21515 | 0.21515 | 0.21515 | 0.0 | 72.00 Neigh | 0.04439 | 0.04439 | 0.04439 | 0.0 | 14.86 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 3.59 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.13 Other | | 0.02803 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 843931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843931 -438.40016 -438.40016 -189.08391 77.007866 -58.750761 -585.50883 -438.40016 0 844000 -438.40175 -438.40175 13.972013 -2.5223188 11.262089 33.176269 -438.40175 0 844100 -438.4018 -438.4018 -0.19397691 -1.1215102 -0.24260796 0.78218746 -438.4018 0 844200 -438.4018 -438.4018 2.2489589 1.429219 0.19072145 5.1269364 -438.4018 0 844300 -438.4018 -438.4018 -0.011017492 -0.010285636 -0.040769734 0.018002894 -438.4018 0 844400 -438.4018 -438.4018 -0.027990929 -0.048846814 -0.003602321 -0.03152365 -438.4018 0 844500 -438.4018 -438.4018 -0.0033252193 -0.0031982637 -0.0055124124 -0.0012649817 -438.4018 0 844600 -438.4018 -438.4018 -0.0055245508 -0.0013914306 -0.010829646 -0.0043525758 -438.4018 0 844700 -438.4018 -438.4018 0.00014824674 0.00013281808 0.00015792501 0.00015399714 -438.4018 0 844708 -438.4018 -438.4018 4.2091105e-06 3.4841913e-06 1.1243617e-05 -2.1004767e-06 -438.4018 0 Loop time of 0.410339 on 1 procs for 777 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 = -438.400160102 -438.401800759 -438.401800759 Force two-norm initial, final = 0.749786 1.52493e-08 Force max component initial, final = 0.721467 1.38531e-08 Final line search alpha, max atom move = 1 1.38531e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3112 | 0.3112 | 0.3112 | 0.0 | 75.84 Neigh | 0.030017 | 0.030017 | 0.030017 | 0.0 | 7.32 Comm | 0.017532 | 0.017532 | 0.017532 | 0.0 | 4.27 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.06 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.18 Other | | 0.05058 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 120 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 : 844708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844708 -438.4487 -438.4487 -190.8301 173.37423 -61.067521 -684.79701 -438.4487 0 844800 -438.45096 -438.45096 -24.146832 -43.378977 -16.431781 -12.629736 -438.45096 0 844900 -438.45101 -438.45101 1.3890188 -9.2054865 12.104112 1.2684307 -438.45101 0 845000 -438.45101 -438.45101 0.34559782 0.86975175 1.0965718 -0.92953009 -438.45101 0 845100 -438.45102 -438.45102 0.37251668 0.28726735 0.41767188 0.41261081 -438.45102 0 845179 -438.45102 -438.45102 -0.16034533 -0.21473498 -0.18184906 -0.084451933 -438.45102 0 Loop time of 0.25529 on 1 procs for 471 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 = -438.448697668 -438.451015562 -438.451015562 Force two-norm initial, final = 0.894189 0.000364627 Force max component initial, final = 0.843699 0.000264465 Final line search alpha, max atom move = 1 0.000264465 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17644 | 0.17644 | 0.17644 | 0.0 | 69.11 Neigh | 0.039439 | 0.039439 | 0.039439 | 0.0 | 15.45 Comm | 0.012198 | 0.012198 | 0.012198 | 0.0 | 4.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.16 Other | | 0.02669 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 845179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845179 -438.51503 -438.51503 -161.62593 308.05203 -54.147756 -738.78207 -438.51503 0 845200 -438.51741 -438.51741 -31.441922 -29.554475 -20.576446 -44.194844 -438.51741 0 845300 -438.5178 -438.5178 -13.245813 1.2959006 -67.034252 26.000911 -438.5178 0 845400 -438.51784 -438.51784 1.0477683 1.3482961 2.4184466 -0.62343792 -438.51784 0 845500 -438.51784 -438.51784 -0.73137223 -1.6908477 -0.23493978 -0.2683292 -438.51784 0 845600 -438.51784 -438.51784 0.0046833253 -0.0051153456 -0.00020819743 0.019373519 -438.51784 0 845700 -438.51784 -438.51784 -0.00010701284 -0.00015875905 -0.00053810618 0.00037582671 -438.51784 0 845800 -438.51784 -438.51784 -2.9609133e-06 1.6299748e-05 -2.2210338e-06 -2.2961454e-05 -438.51784 0 845900 -438.51784 -438.51784 2.5817893e-06 2.7710082e-06 3.0928714e-06 1.8814884e-06 -438.51784 0 846000 -438.51784 -438.51784 -2.993697e-08 -7.4757561e-10 -4.9225377e-08 -3.9837958e-08 -438.51784 0 846100 -438.51784 -438.51784 -4.8232519e-10 1.2568938e-09 3.1758019e-09 -5.8796714e-09 -438.51784 0 846153 -438.51784 -438.51784 -9.9323128e-10 -6.9422074e-10 -3.7000959e-10 -1.9154635e-09 -438.51784 0 Loop time of 0.495514 on 1 procs for 974 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 = -438.515028801 -438.517843725 -438.517843725 Force two-norm initial, final = 1.00888 2.92652e-12 Force max component initial, final = 0.91008 2.36017e-12 Final line search alpha, max atom move = 1 2.36017e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36751 | 0.36751 | 0.36751 | 0.0 | 74.17 Neigh | 0.047494 | 0.047494 | 0.047494 | 0.0 | 9.58 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 4.37 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.06 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.18 Other | | 0.05766 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 846153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846153 -438.60093 -438.60093 -102.28738 477.00693 -36.918869 -746.9502 -438.60093 0 846200 -438.60387 -438.60387 -18.006612 -18.325273 -26.131141 -9.5634221 -438.60387 0 846300 -438.60399 -438.60399 -16.884232 -21.806201 -16.973642 -11.872851 -438.60399 0 846400 -438.604 -438.604 -3.0602658 -3.6410396 -4.4757088 -1.0640489 -438.604 0 846500 -438.604 -438.604 -0.19811879 -0.27029434 -0.21194081 -0.11212121 -438.604 0 846600 -438.604 -438.604 -0.0031266786 -0.00074401138 -0.010198266 0.0015622419 -438.604 0 846700 -438.604 -438.604 3.3454128e-06 -2.0638868e-05 0.00019466326 -0.00016398815 -438.604 0 846800 -438.604 -438.604 1.0667568e-05 1.2029901e-05 9.2271131e-06 1.0745689e-05 -438.604 0 846900 -438.604 -438.604 2.807109e-07 2.7884332e-07 3.5079376e-07 2.1249562e-07 -438.604 0 847000 -438.604 -438.604 -7.1315811e-09 -6.0340786e-09 -9.9502968e-09 -5.4103681e-09 -438.604 0 847043 -438.604 -438.604 -7.0990619e-09 2.946312e-08 -1.5735881e-08 -3.5024425e-08 -438.604 0 Loop time of 0.535865 on 1 procs for 890 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 = -438.6009342 -438.604000255 -438.604000255 Force two-norm initial, final = 1.11101 6.02816e-11 Force max component initial, final = 0.920015 4.31547e-11 Final line search alpha, max atom move = 1 4.31547e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37204 | 0.37204 | 0.37204 | 0.0 | 69.43 Neigh | 0.058971 | 0.058971 | 0.058971 | 0.0 | 11.00 Comm | 0.019493 | 0.019493 | 0.019493 | 0.0 | 3.64 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.05 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.15 Other | | 0.08427 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 847043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847043 -438.70586 -438.70586 27.813942 761.37674 -6.557301 -671.37762 -438.70586 0 847100 -438.70853 -438.70853 -56.913792 -34.897657 -61.690348 -74.15337 -438.70853 0 847200 -438.70864 -438.70864 2.008241 2.8724536 0.42268839 2.7295811 -438.70864 0 847300 -438.70865 -438.70865 -1.9716504 -1.2944058 -2.4546125 -2.165933 -438.70865 0 847400 -438.70866 -438.70866 -0.28297828 1.8635099 -1.3150796 -1.3973652 -438.70866 0 847500 -438.70866 -438.70866 0.16635789 0.20616738 0.1444684 0.14843788 -438.70866 0 847591 -438.70866 -438.70866 0.015285541 -0.032222912 0.0375834 0.040496137 -438.70866 0 Loop time of 0.29514 on 1 procs for 548 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 = -438.705857299 -438.708658601 -438.708658601 Force two-norm initial, final = 1.26258 8.20965e-05 Force max component initial, final = 0.937684 4.98995e-05 Final line search alpha, max atom move = 1 4.98995e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2081 | 0.2081 | 0.2081 | 0.0 | 70.51 Neigh | 0.039159 | 0.039159 | 0.039159 | 0.0 | 13.27 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 4.64 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.05 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.17 Other | | 0.03354 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 154 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 : 847591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847591 -438.82431 -438.82431 180.0643 1066.0087 17.528643 -543.34448 -438.82431 0 847600 -438.82587 -438.82587 -132.64939 -150.9845 -75.664004 -171.29968 -438.82587 0 847700 -438.82659 -438.82659 -4.5743793 -4.670097 -4.1729206 -4.8801202 -438.82659 0 847800 -438.82661 -438.82661 0.18518793 3.258107 16.520532 -19.223075 -438.82661 0 847900 -438.82662 -438.82662 3.8249204 5.0867076 1.3476239 5.0404298 -438.82662 0 848000 -438.82662 -438.82662 0.42972987 0.41987738 0.4345617 0.43475052 -438.82662 0 848100 -438.82662 -438.82662 -0.0010302808 -0.0061531097 -0.0018625051 0.0049247723 -438.82662 0 848200 -438.82662 -438.82662 0.0014897357 0.0018575186 0.0012066185 0.00140507 -438.82662 0 848300 -438.82662 -438.82662 -1.3823512e-05 -1.0732078e-05 -1.5335294e-05 -1.5403163e-05 -438.82662 0 848400 -438.82662 -438.82662 -3.5255111e-07 -4.3699686e-07 -2.6324777e-07 -3.574087e-07 -438.82662 0 848500 -438.82662 -438.82662 -2.5754349e-09 -4.8896174e-09 -1.0348435e-09 -1.8018437e-09 -438.82662 0 848516 -438.82662 -438.82662 -2.0940068e-09 -6.3944244e-10 -1.6407071e-09 -4.0018707e-09 -438.82662 0 Loop time of 0.566309 on 1 procs for 925 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 = -438.824311461 -438.826620735 -438.826620735 Force two-norm initial, final = 1.47979 6.11286e-12 Force max component initial, final = 1.31283 4.93189e-12 Final line search alpha, max atom move = 1 4.93189e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42493 | 0.42493 | 0.42493 | 0.0 | 75.03 Neigh | 0.043177 | 0.043177 | 0.043177 | 0.0 | 7.62 Comm | 0.036995 | 0.036995 | 0.036995 | 0.0 | 6.53 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.06 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.14 Other | | 0.06006 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 152 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 : 848516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848516 -438.94245 -438.94245 200.45665 1092.4956 -6.3738968 -484.75171 -438.94245 0 848600 -438.9445 -438.9445 7.4123419 -10.099983 29.073571 3.2634375 -438.9445 0 848700 -438.94454 -438.94454 12.193053 0.70459825 17.24105 18.63351 -438.94454 0 848800 -438.94455 -438.94455 0.058114128 -0.65519677 0.66603353 0.16350562 -438.94455 0 848900 -438.94455 -438.94455 -0.032863414 -0.02086192 -0.064717044 -0.013011277 -438.94455 0 849000 -438.94455 -438.94455 -0.030086392 -0.049154367 -0.092193416 0.051088608 -438.94455 0 849100 -438.94455 -438.94455 -0.0076627433 -0.022799761 -0.010064419 0.0098759492 -438.94455 0 849200 -438.94455 -438.94455 -0.0014930762 -0.0017999361 -0.0018684987 -0.0008107938 -438.94455 0 849300 -438.94455 -438.94455 -2.1981335e-05 -2.1199494e-05 -2.2510729e-05 -2.2233781e-05 -438.94455 0 849331 -438.94455 -438.94455 6.0139527e-06 5.1744781e-06 1.2240951e-06 1.1643285e-05 -438.94455 0 Loop time of 0.700472 on 1 procs for 815 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 = -438.942447348 -438.944549324 -438.944549324 Force two-norm initial, final = 1.47659 1.67159e-08 Force max component initial, final = 1.34557 1.43509e-08 Final line search alpha, max atom move = 1 1.43509e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58861 | 0.58861 | 0.58861 | 0.0 | 84.03 Neigh | 0.042665 | 0.042665 | 0.042665 | 0.0 | 6.09 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 2.29 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.05224 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 112 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 : 849331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849331 -439.04365 -439.04365 -129.98788 371.38569 -70.627996 -690.72135 -439.04365 0 849400 -439.04747 -439.04747 -21.514222 -28.052393 -46.494446 10.004172 -439.04747 0 849500 -439.0476 -439.0476 22.200627 -0.21788585 52.442348 14.377419 -439.0476 0 849600 -439.04763 -439.04763 -5.6725888 -3.4383885 -5.7793677 -7.8000102 -439.04763 0 849700 -439.04764 -439.04764 2.9251779 0.76246484 6.8510591 1.1620098 -439.04764 0 849800 -439.04765 -439.04765 -0.025517469 -0.22874128 -0.48090757 0.63309644 -439.04765 0 849893 -439.04765 -439.04765 -0.021272505 0.050533193 -0.062648649 -0.051702059 -439.04765 0 Loop time of 0.525709 on 1 procs for 562 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 = -439.043654944 -439.047647251 -439.047647251 Force two-norm initial, final = 0.991019 0.000124458 Force max component initial, final = 0.850825 7.71742e-05 Final line search alpha, max atom move = 1 7.71742e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34107 | 0.34107 | 0.34107 | 0.0 | 64.88 Neigh | 0.10607 | 0.10607 | 0.10607 | 0.0 | 20.18 Comm | 0.031402 | 0.031402 | 0.031402 | 0.0 | 5.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.13 Other | | 0.04633 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 232 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 : 849893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849893 -439.12838 -439.12838 -647.68983 -793.68608 -92.976592 -1056.4068 -439.12838 0 849900 -439.13282 -439.13282 -62.950608 -876.70171 -241.01187 928.86175 -439.13282 0 850000 -439.13795 -439.13795 -20.185648 -14.994149 -20.920636 -24.642159 -439.13795 0 850100 -439.13805 -439.13805 -44.349839 -8.3617177 -42.429794 -82.258004 -439.13805 0 850200 -439.13807 -439.13807 -2.5011787 -5.3622383 0.59621259 -2.7375104 -439.13807 0 850300 -439.13807 -439.13807 0.1576312 0.12727898 0.17138274 0.17423187 -439.13807 0 850400 -439.13807 -439.13807 -0.029406086 -0.047388856 -0.038931455 -0.001897949 -439.13807 0 850500 -439.13807 -439.13807 -0.0094167429 -0.011135378 -0.003047139 -0.014067712 -439.13807 0 850600 -439.13807 -439.13807 -4.9871011e-07 4.3098625e-05 0.00014520538 -0.00018980014 -439.13807 0 850658 -439.13807 -439.13807 -6.6975683e-08 1.7797015e-09 -1.1857068e-07 -8.4136066e-08 -439.13807 0 Loop time of 0.605139 on 1 procs for 765 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 = -439.128378727 -439.138071342 -439.138071342 Force two-norm initial, final = 1.66558 3.07812e-10 Force max component initial, final = 1.30113 1.45926e-10 Final line search alpha, max atom move = 1 1.45926e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44773 | 0.44773 | 0.44773 | 0.0 | 73.99 Neigh | 0.074321 | 0.074321 | 0.074321 | 0.0 | 12.28 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 3.64 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.14 Other | | 0.06003 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 217 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 : 850658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850658 -439.2097 -439.2097 -923.88789 -1499.5959 -45.19971 -1226.8681 -439.2097 0 850700 -439.22239 -439.22239 -29.955412 -39.354882 -30.797146 -19.714207 -439.22239 0 850800 -439.22317 -439.22317 -6.0572211 -3.3216273 -16.632533 1.7824971 -439.22317 0 850900 -439.22321 -439.22321 -2.5851895 -4.236096 -3.7812449 0.26177241 -439.22321 0 851000 -439.22321 -439.22321 -3.8056193 -1.8331484 -6.4261137 -3.1575957 -439.22321 0 851100 -439.22321 -439.22321 -0.022850192 0.046133307 -0.062067446 -0.052616437 -439.22321 0 851200 -439.22321 -439.22321 -0.036443894 -0.11849332 0.023315574 -0.01415394 -439.22321 0 851300 -439.22321 -439.22321 -0.066972062 -0.033069637 -0.14039384 -0.027452708 -439.22321 0 851400 -439.22321 -439.22321 0.0005927139 -0.022071982 0.011050159 0.012799965 -439.22321 0 851402 -439.22321 -439.22321 0.005649893 0.0051367404 -0.0081503953 0.019963334 -439.22321 0 Loop time of 0.466134 on 1 procs for 744 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 = -439.209698556 -439.223209064 -439.223209064 Force two-norm initial, final = 2.41861 2.93382e-05 Force max component initial, final = 1.84616 2.45718e-05 Final line search alpha, max atom move = 1 2.45718e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33706 | 0.33706 | 0.33706 | 0.0 | 72.31 Neigh | 0.052373 | 0.052373 | 0.052373 | 0.0 | 11.24 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 4.25 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.04 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.18 Other | | 0.05582 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 168 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 : 851402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851402 -439.28426 -439.28426 -808.0879 -1422.1001 52.007128 -1054.1707 -439.28426 0 851500 -439.2945 -439.2945 -2.9118021 -4.9214664 -8.5084209 4.6944809 -439.2945 0 851600 -439.29465 -439.29465 -0.16237119 0.29000274 -1.24739 0.47027371 -439.29465 0 851700 -439.29465 -439.29465 0.15244036 -0.38411709 0.13808246 0.70335573 -439.29465 0 851800 -439.29465 -439.29465 0.21449474 0.21320413 0.18809247 0.24218762 -439.29465 0 851900 -439.29465 -439.29465 -2.8426448e-05 0.00015641869 0.00024188357 -0.00048358161 -439.29465 0 852000 -439.29465 -439.29465 8.1411852e-06 1.635505e-06 3.8104606e-06 1.897759e-05 -439.29465 0 852100 -439.29465 -439.29465 -2.2964603e-07 1.7874353e-08 -3.7965803e-07 -3.2715442e-07 -439.29465 0 852200 -439.29465 -439.29465 -3.0788613e-08 -6.3423514e-08 -3.753629e-08 8.5939636e-09 -439.29465 0 852238 -439.29465 -439.29465 -2.146038e-09 -4.2526785e-09 -4.6999202e-09 2.5144847e-09 -439.29465 0 Loop time of 0.5622 on 1 procs for 836 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 = -439.284262818 -439.294652886 -439.294652886 Force two-norm initial, final = 2.20698 8.92084e-12 Force max component initial, final = 1.74971 5.77546e-12 Final line search alpha, max atom move = 1 5.77546e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4055 | 0.4055 | 0.4055 | 0.0 | 72.13 Neigh | 0.049443 | 0.049443 | 0.049443 | 0.0 | 8.79 Comm | 0.039565 | 0.039565 | 0.039565 | 0.0 | 7.04 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.04 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.18 Other | | 0.06647 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 163 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 : 852238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852238 -439.3345 -439.3345 -502.54685 -1038.2218 187.20373 -656.6225 -439.3345 0 852300 -439.3392 -439.3392 -53.131083 -37.314891 -32.021092 -90.057265 -439.3392 0 852400 -439.33929 -439.33929 -0.43287172 -1.788404 0.63946832 -0.14967948 -439.33929 0 852500 -439.3393 -439.3393 -0.083918043 -0.27314082 -0.11757976 0.13896645 -439.3393 0 852600 -439.3393 -439.3393 -0.20169837 -0.14878027 -0.2476049 -0.20870993 -439.3393 0 852700 -439.3393 -439.3393 -0.00060858477 -0.00088248407 -0.00037080879 -0.00057246144 -439.3393 0 852800 -439.3393 -439.3393 -0.00010076987 -0.0001892347 -8.9982422e-05 -2.3092471e-05 -439.3393 0 852900 -439.3393 -439.3393 -5.0382461e-06 -3.2923409e-05 8.1569556e-05 -6.3760885e-05 -439.3393 0 852926 -439.3393 -439.3393 -1.0203733e-05 1.0324317e-05 -1.609624e-08 -4.091942e-05 -439.3393 0 Loop time of 0.731118 on 1 procs for 688 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 = -439.334497226 -439.339302756 -439.339302756 Force two-norm initial, final = 1.54592 5.34167e-08 Force max component initial, final = 1.27679 5.03171e-08 Final line search alpha, max atom move = 1 5.03171e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54284 | 0.54284 | 0.54284 | 0.0 | 74.25 Neigh | 0.073501 | 0.073501 | 0.073501 | 0.0 | 10.05 Comm | 0.015803 | 0.015803 | 0.015803 | 0.0 | 2.16 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.09806 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 104 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 : 852926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852926 -439.35186 -439.35186 -98.993549 -542.54116 354.95865 -109.39814 -439.35186 0 853000 -439.35326 -439.35326 4.2561902 7.6116035 14.31887 -9.1619028 -439.35326 0 853100 -439.35329 -439.35329 -24.171293 -24.500885 -22.204715 -25.808279 -439.35329 0 853200 -439.3533 -439.3533 -0.11643089 0.02718414 -0.014193943 -0.36228287 -439.3533 0 853300 -439.3533 -439.3533 0.047751322 0.067446072 0.17584257 -0.10003467 -439.3533 0 853400 -439.3533 -439.3533 -1.6892132e-05 -4.0391236e-05 -2.2322012e-06 -8.0529587e-06 -439.3533 0 853500 -439.3533 -439.3533 4.8068737e-07 6.3067175e-07 2.8141149e-07 5.2997887e-07 -439.3533 0 853542 -439.3533 -439.3533 2.645677e-08 4.8663842e-08 -1.6211987e-08 4.6918456e-08 -439.3533 0 Loop time of 0.436694 on 1 procs for 616 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.351862365 -439.3532998 -439.3532998 Force two-norm initial, final = 0.81812 8.87758e-11 Force max component initial, final = 0.667021 5.98633e-11 Final line search alpha, max atom move = 1 5.98633e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31335 | 0.31335 | 0.31335 | 0.0 | 71.76 Neigh | 0.046054 | 0.046054 | 0.046054 | 0.0 | 10.55 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 3.44 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.15 Other | | 0.06143 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 853542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853542 -439.33873 -439.33873 253.58162 -121.96923 517.17359 365.5405 -439.33873 0 853600 -439.34014 -439.34014 -0.042017584 2.9576624 2.8675489 -5.9512641 -439.34014 0 853700 -439.34017 -439.34017 2.4667924 0.43787416 2.5831396 4.3793634 -439.34017 0 853800 -439.34017 -439.34017 -0.10671115 -0.41839239 -0.05040461 0.14866356 -439.34017 0 853900 -439.34018 -439.34018 1.2886139 1.13432 1.6762275 1.0552943 -439.34018 0 854000 -439.34018 -439.34018 -0.010740884 -0.023310288 -0.0010754848 -0.0078368801 -439.34018 0 854100 -439.34018 -439.34018 -0.010228539 -0.0079156379 0.002395201 -0.02516518 -439.34018 0 854200 -439.34018 -439.34018 -0.011627954 -0.0065473109 -0.017650549 -0.010686001 -439.34018 0 854300 -439.34018 -439.34018 -0.00043856247 -0.00041282298 -0.00042565205 -0.00047721238 -439.34018 0 854387 -439.34018 -439.34018 1.0580221e-06 -7.0314457e-07 -3.5504817e-07 4.232259e-06 -439.34018 0 Loop time of 0.496264 on 1 procs for 845 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 = -439.33872593 -439.340175784 -439.340175784 Force two-norm initial, final = 0.806097 9.69283e-09 Force max component initial, final = 0.635801 5.20308e-09 Final line search alpha, max atom move = 1 5.20308e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37919 | 0.37919 | 0.37919 | 0.0 | 76.41 Neigh | 0.035784 | 0.035784 | 0.035784 | 0.0 | 7.21 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 4.02 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.05 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.20 Other | | 0.06013 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 120 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 : 854387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854387 -439.30366 -439.30366 428.90429 72.75209 624.71593 589.24485 -439.30366 0 854400 -439.30582 -439.30582 -39.080131 -38.04158 8.7252282 -87.924041 -439.30582 0 854500 -439.30621 -439.30621 -2.0481736 -3.6188786 -3.4014352 0.87579303 -439.30621 0 854600 -439.30624 -439.30624 -0.22035845 -0.41294838 -0.41256574 0.16443877 -439.30624 0 854700 -439.30625 -439.30625 -0.053006697 -0.10230838 -0.13930058 0.082588871 -439.30625 0 854800 -439.30625 -439.30625 0.015385968 0.028536577 -0.049196562 0.06681789 -439.30625 0 854900 -439.30625 -439.30625 0.025725858 0.029292156 0.032746823 0.015138595 -439.30625 0 855000 -439.30625 -439.30625 0.00060900675 0.0007947622 0.00064726838 0.00038498966 -439.30625 0 855052 -439.30625 -439.30625 0.00018356853 0.00032479116 0.00026009365 -3.4179217e-05 -439.30625 0 Loop time of 0.462853 on 1 procs for 665 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 = -439.303661328 -439.30624685 -439.30624685 Force two-norm initial, final = 1.0785 5.15005e-07 Force max component initial, final = 0.768113 3.99553e-07 Final line search alpha, max atom move = 1 3.99553e-07 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34363 | 0.34363 | 0.34363 | 0.0 | 74.24 Neigh | 0.039929 | 0.039929 | 0.039929 | 0.0 | 8.63 Comm | 0.016983 | 0.016983 | 0.016983 | 0.0 | 3.67 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.16 Other | | 0.06138 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 132 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 : 855052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855052 -439.25296 -439.25296 521.86238 147.93528 712.78456 704.8673 -439.25296 0 855100 -439.25625 -439.25625 -0.64962043 -8.0533308 -1.5763483 7.6808178 -439.25625 0 855200 -439.25634 -439.25634 10.716317 5.6705488 7.3683657 19.110035 -439.25634 0 855300 -439.25635 -439.25635 -2.2401145 -0.91001954 -5.8831728 0.072848657 -439.25635 0 855400 -439.25635 -439.25635 0.1844596 0.21881788 0.082784986 0.25177595 -439.25635 0 855500 -439.25635 -439.25635 0.0078404157 -0.023229458 0.016957252 0.029793453 -439.25635 0 855520 -439.25635 -439.25635 0.0010309028 -0.0014251141 0.00049774912 0.0040200734 -439.25635 0 Loop time of 0.318435 on 1 procs for 468 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 = -439.252964456 -439.256348762 -439.256348762 Force two-norm initial, final = 1.26685 6.86065e-06 Force max component initial, final = 0.876595 4.94441e-06 Final line search alpha, max atom move = 1 4.94441e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22768 | 0.22768 | 0.22768 | 0.0 | 71.50 Neigh | 0.042211 | 0.042211 | 0.042211 | 0.0 | 13.26 Comm | 0.013191 | 0.013191 | 0.013191 | 0.0 | 4.14 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.17 Other | | 0.0347 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 855520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855520 -439.19216 -439.19216 549.75477 165.12064 748.41051 735.73316 -439.19216 0 855600 -439.19573 -439.19573 -16.12654 -10.114405 -20.200114 -18.065102 -439.19573 0 855700 -439.1958 -439.1958 -12.840511 -17.150357 -12.713546 -8.6576306 -439.1958 0 855800 -439.19581 -439.19581 -0.91731586 -0.73006366 -0.91671217 -1.1051717 -439.19581 0 855900 -439.19581 -439.19581 -0.0075403427 0.01052272 0.17079672 -0.20394047 -439.19581 0 856000 -439.19581 -439.19581 -0.0022537716 -0.0035607299 0.014170986 -0.017371571 -439.19581 0 856100 -439.19581 -439.19581 -0.0074697371 -0.00038875034 0.011158665 -0.033179126 -439.19581 0 856200 -439.19581 -439.19581 -0.00017043675 -0.00047240147 -0.00025012592 0.00021121715 -439.19581 0 856300 -439.19581 -439.19581 1.2206663e-06 1.8821986e-06 4.4625614e-07 1.3335441e-06 -439.19581 0 856400 -439.19581 -439.19581 2.5569809e-08 1.8597115e-08 4.8822187e-08 9.2901257e-09 -439.19581 0 856500 -439.19581 -439.19581 4.0359808e-09 1.1506268e-09 -1.2659743e-10 1.1083913e-08 -439.19581 0 856546 -439.19581 -439.19581 1.0799672e-09 3.199007e-10 1.564097e-09 1.355904e-09 -439.19581 0 Loop time of 0.600161 on 1 procs for 1026 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 = -439.192159039 -439.19580605 -439.19580605 Force two-norm initial, final = 1.3271 2.97706e-12 Force max component initial, final = 0.920669 1.924e-12 Final line search alpha, max atom move = 1 1.924e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46455 | 0.46455 | 0.46455 | 0.0 | 77.40 Neigh | 0.034961 | 0.034961 | 0.034961 | 0.0 | 5.83 Comm | 0.030221 | 0.030221 | 0.030221 | 0.0 | 5.04 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.05 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.18 Other | | 0.06906 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 115 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 : 856546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856546 -439.13032 -439.13032 492.00725 106.48305 694.61229 674.92641 -439.13032 0 856600 -439.13335 -439.13335 2.067391 6.1553675 -2.7859377 2.8327433 -439.13335 0 856700 -439.13348 -439.13348 3.2854998 2.5535045 2.6400998 4.6628952 -439.13348 0 856800 -439.1335 -439.1335 -0.38947467 -0.70724346 -2.1377391 1.6765585 -439.1335 0 856900 -439.1335 -439.1335 -0.96570396 -1.255331 -0.18979198 -1.4519889 -439.1335 0 857000 -439.1335 -439.1335 -0.0012185937 -0.0033845375 0.00093426328 -0.0012055068 -439.1335 0 857033 -439.1335 -439.1335 0.0076561281 0.032178593 0.0028768205 -0.012087029 -439.1335 0 Loop time of 0.482995 on 1 procs for 487 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 = -439.130319547 -439.133501212 -439.133501212 Force two-norm initial, final = 1.21632 4.32195e-05 Force max component initial, final = 0.85476 3.96194e-05 Final line search alpha, max atom move = 1 3.96194e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32114 | 0.32114 | 0.32114 | 0.0 | 66.49 Neigh | 0.053738 | 0.053738 | 0.053738 | 0.0 | 11.13 Comm | 0.029898 | 0.029898 | 0.029898 | 0.0 | 6.19 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.11 Other | | 0.07757 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 857033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857033 -439.07904 -439.07904 387.88472 36.718674 576.55476 550.38073 -439.07904 0 857100 -439.08116 -439.08116 -56.085373 -3.0486668 -29.503762 -135.70369 -439.08116 0 857200 -439.08121 -439.08121 -1.7157261 -0.57427144 -1.9640921 -2.6088147 -439.08121 0 857300 -439.08121 -439.08121 -1.0259934 -0.83631467 -0.85434209 -1.3873234 -439.08121 0 857400 -439.08121 -439.08121 0.038347097 0.074102868 0.0016271562 0.039311268 -439.08121 0 857406 -439.08121 -439.08121 0.0059049497 0.034981262 0.0012537158 -0.018520129 -439.08121 0 Loop time of 0.289368 on 1 procs for 373 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 = -439.079038148 -439.081214659 -439.081214659 Force two-norm initial, final = 0.995037 7.58591e-05 Force max component initial, final = 0.70971 4.30812e-05 Final line search alpha, max atom move = 1 4.30812e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16748 | 0.16748 | 0.16748 | 0.0 | 57.88 Neigh | 0.04824 | 0.04824 | 0.04824 | 0.0 | 16.67 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 13.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.10 Other | | 0.03529 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 857406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857406 -439.04612 -439.04612 279.52382 18.69909 414.49098 405.38139 -439.04612 0 857500 -439.04727 -439.04727 -9.3953767 -9.1739344 -11.479107 -7.5330886 -439.04727 0 857600 -439.04728 -439.04728 -4.541311 -1.0517923 -3.5471481 -9.0249927 -439.04728 0 857700 -439.04729 -439.04729 -1.2810742 -1.0239636 -1.3975079 -1.421751 -439.04729 0 857800 -439.04729 -439.04729 -0.38314061 -0.81219874 -0.53782481 0.20060172 -439.04729 0 857900 -439.04729 -439.04729 0.03928533 0.083354642 -0.0013619877 0.035863337 -439.04729 0 858000 -439.04729 -439.04729 0.0033042998 0.0015275648 0.0063491752 0.0020361594 -439.04729 0 858100 -439.04729 -439.04729 0.00048159503 0.0003953285 -0.00024690119 0.0012963578 -439.04729 0 858200 -439.04729 -439.04729 3.9196355e-07 4.144677e-07 3.8834011e-07 3.7308284e-07 -439.04729 0 858266 -439.04729 -439.04729 2.7303025e-08 3.8438647e-08 1.6462212e-08 2.7008215e-08 -439.04729 0 Loop time of 0.522175 on 1 procs for 860 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 = -439.046119315 -439.047287387 -439.047287387 Force two-norm initial, final = 0.722935 6.16525e-11 Force max component initial, final = 0.510358 4.73458e-11 Final line search alpha, max atom move = 1 4.73458e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38337 | 0.38337 | 0.38337 | 0.0 | 73.42 Neigh | 0.028764 | 0.028764 | 0.028764 | 0.0 | 5.51 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 3.53 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.05 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.15 Other | | 0.09052 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 122 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 : 858266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858266 -439.03158 -439.03158 168.69464 27.202274 221.53546 257.3462 -439.03158 0 858300 -439.03196 -439.03196 8.0240004 6.4579139 8.874891 8.7391962 -439.03196 0 858400 -439.03199 -439.03199 -0.41921206 0.10749076 -0.24021301 -1.1249139 -439.03199 0 858500 -439.03199 -439.03199 -0.071183318 0.30041486 -0.68807397 0.17410915 -439.03199 0 858567 -439.03199 -439.03199 0.11276514 0.12679481 0.10165242 0.1098482 -439.03199 0 Loop time of 0.305611 on 1 procs for 301 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 = -439.031578579 -439.031991592 -439.031991592 Force two-norm initial, final = 0.42456 0.000244808 Force max component initial, final = 0.316932 0.000156181 Final line search alpha, max atom move = 1 0.000156181 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21969 | 0.21969 | 0.21969 | 0.0 | 71.88 Neigh | 0.054516 | 0.054516 | 0.054516 | 0.0 | 17.84 Comm | 0.0073855 | 0.0073855 | 0.0073855 | 0.0 | 2.42 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.10 Other | | 0.02365 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 858567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858567 -439.03088 -439.03088 37.33009 5.1981353 11.555981 95.236153 -439.03088 0 858600 -439.03098 -439.03098 -5.0380901 -14.767621 -8.4732652 8.1266156 -439.03098 0 858700 -439.03099 -439.03099 -0.87852172 0.37748315 -1.9814073 -1.031641 -439.03099 0 858800 -439.03099 -439.03099 -3.8818119 -5.0036844 -4.9407 -1.7010514 -439.03099 0 858900 -439.03099 -439.03099 0.24039237 0.19789393 0.22012093 0.30316227 -439.03099 0 859000 -439.03099 -439.03099 -0.013484401 -0.069022872 -0.022967129 0.051536798 -439.03099 0 859044 -439.03099 -439.03099 -0.0023050341 -0.0079063424 -0.0020034293 0.0029946693 -439.03099 0 Loop time of 0.342254 on 1 procs for 477 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 = -439.030880556 -439.030993701 -439.030993701 Force two-norm initial, final = 0.12337 1.27146e-05 Force max component initial, final = 0.1173 9.73831e-06 Final line search alpha, max atom move = 1 9.73831e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24645 | 0.24645 | 0.24645 | 0.0 | 72.01 Neigh | 0.049803 | 0.049803 | 0.049803 | 0.0 | 14.55 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 3.35 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.14 Other | | 0.03394 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 859044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859044 -439.04386 -439.04386 -89.69333 -16.615856 -191.36532 -61.098816 -439.04386 0 859100 -439.044 -439.044 -1.2160079 -2.9458027 2.3936515 -3.0958725 -439.044 0 859200 -439.044 -439.044 -0.049601221 0.15168775 -0.10120974 -0.19928168 -439.044 0 859300 -439.044 -439.044 0.31705283 -0.17567912 0.59001816 0.53681944 -439.044 0 859400 -439.044 -439.044 0.059367041 0.1882484 0.034394259 -0.04454154 -439.044 0 859500 -439.044 -439.044 0.0028848354 0.0017652262 0.0024777369 0.004411543 -439.044 0 859600 -439.044 -439.044 2.6420592e-05 2.5636681e-05 3.1301479e-05 2.2323614e-05 -439.044 0 859700 -439.044 -439.044 -2.8059339e-08 -2.8636507e-08 -2.7313073e-08 -2.8228439e-08 -439.044 0 859800 -439.044 -439.044 1.7110648e-08 8.6914937e-09 3.6826543e-08 5.8139079e-09 -439.044 0 859838 -439.044 -439.044 -2.3017076e-09 -2.9657015e-09 -2.9092095e-09 -1.0302117e-09 -439.044 0 Loop time of 0.393096 on 1 procs for 794 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 = -439.043855768 -439.044001264 -439.044001264 Force two-norm initial, final = 0.251837 6.05905e-12 Force max component initial, final = 0.235705 3.6524e-12 Final line search alpha, max atom move = 1 3.6524e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31142 | 0.31142 | 0.31142 | 0.0 | 79.22 Neigh | 0.011032 | 0.011032 | 0.011032 | 0.0 | 2.81 Comm | 0.016385 | 0.016385 | 0.016385 | 0.0 | 4.17 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.05 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.22 Other | | 0.05322 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 859838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859838 -439.07394 -439.07394 -215.70446 -35.441805 -393.88643 -217.78514 -439.07394 0 859900 -439.07463 -439.07463 -6.3398542 -13.101314 3.051019 -8.9692672 -439.07463 0 860000 -439.07465 -439.07465 -0.59012111 -0.41546673 -1.0907427 -0.26415389 -439.07465 0 860100 -439.07465 -439.07465 -0.14827157 -0.17050735 0.37232635 -0.64663371 -439.07465 0 860200 -439.07465 -439.07465 0.97439971 1.115984 0.57512112 1.232094 -439.07465 0 860300 -439.07465 -439.07465 0.0020475417 -0.0091254542 0.0098464642 0.0054216151 -439.07465 0 860400 -439.07465 -439.07465 0.0014848265 -0.0055445666 0.0081753981 0.0018236479 -439.07465 0 860500 -439.07465 -439.07465 0.00078556171 -0.0026072135 0.0054323776 -0.00046847893 -439.07465 0 860600 -439.07465 -439.07465 -1.2116014e-05 -1.9240794e-05 -6.4214776e-06 -1.0685769e-05 -439.07465 0 860637 -439.07465 -439.07465 2.6077338e-06 -2.0716279e-05 2.7311676e-05 1.2278042e-06 -439.07465 0 Loop time of 0.538714 on 1 procs for 799 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 = -439.073937928 -439.074648172 -439.074648172 Force two-norm initial, final = 0.563709 4.24519e-08 Force max component initial, final = 0.485116 3.36416e-08 Final line search alpha, max atom move = 1 3.36416e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44319 | 0.44319 | 0.44319 | 0.0 | 82.27 Neigh | 0.02173 | 0.02173 | 0.02173 | 0.0 | 4.03 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 3.25 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.05 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.15 Other | | 0.05524 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 860637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860637 -439.1208 -439.1208 -353.76415 -94.992581 -584.05231 -382.24757 -439.1208 0 860700 -439.12237 -439.12237 -24.392232 -9.4910783 -23.233203 -40.452416 -439.12237 0 860800 -439.1224 -439.1224 5.0772847 7.1339586 0.44835065 7.6495449 -439.1224 0 860900 -439.1224 -439.1224 -0.043742479 -0.014755843 -0.029202186 -0.087269406 -439.1224 0 861000 -439.1224 -439.1224 -0.0067684693 -0.043587756 -0.0034841868 0.026766535 -439.1224 0 861100 -439.1224 -439.1224 0.13146204 0.17040763 0.12180926 0.10216922 -439.1224 0 861200 -439.1224 -439.1224 7.2540158e-05 -0.01507294 0.011811802 0.0034787586 -439.1224 0 861202 -439.1224 -439.1224 -0.059682607 -0.035467988 -0.079079022 -0.064500812 -439.1224 0 Loop time of 0.386023 on 1 procs for 565 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 = -439.120802854 -439.122401139 -439.122401139 Force two-norm initial, final = 0.879298 0.000136375 Force max component initial, final = 0.719209 9.73942e-05 Final line search alpha, max atom move = 1 9.73942e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29955 | 0.29955 | 0.29955 | 0.0 | 77.60 Neigh | 0.02972 | 0.02972 | 0.02972 | 0.0 | 7.70 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.69 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.17 Other | | 0.04167 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 861202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861202 -439.17633 -439.17633 -472.84523 -188.52866 -713.95979 -516.04724 -439.17633 0 861300 -439.1788 -439.1788 1.7674617 0.39310963 0.52263511 4.3866402 -439.1788 0 861400 -439.17883 -439.17883 -8.0094494 -2.019632 -9.2033791 -12.805337 -439.17883 0 861500 -439.17883 -439.17883 -0.35810726 -0.040724707 -0.27013257 -0.7634645 -439.17883 0 861600 -439.17883 -439.17883 -0.060167755 -0.058130751 -0.050281604 -0.07209091 -439.17883 0 861700 -439.17883 -439.17883 -0.00042473461 -0.00031839815 -0.00035762314 -0.00059818253 -439.17883 0 861800 -439.17883 -439.17883 -2.568358e-05 -2.7205643e-05 -1.1581076e-05 -3.8264022e-05 -439.17883 0 861900 -439.17883 -439.17883 -4.9744598e-06 -4.9054622e-06 -2.1052911e-06 -7.912626e-06 -439.17883 0 862000 -439.17883 -439.17883 8.2945163e-10 -4.3680489e-10 -3.9473086e-09 6.8724684e-09 -439.17883 0 862098 -439.17883 -439.17883 -1.5047368e-10 4.4043467e-09 8.1599219e-10 -5.6717599e-09 -439.17883 0 Loop time of 0.532961 on 1 procs for 896 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.176334889 -439.178827433 -439.178827433 Force two-norm initial, final = 1.1247 1.10038e-11 Force max component initial, final = 0.878967 6.98062e-12 Final line search alpha, max atom move = 1 6.98062e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42127 | 0.42127 | 0.42127 | 0.0 | 79.04 Neigh | 0.027191 | 0.027191 | 0.027191 | 0.0 | 5.10 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 3.87 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.05 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.19 Other | | 0.06263 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 862098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862098 -439.22985 -439.22985 -501.42886 -216.13598 -731.24524 -556.90538 -439.22985 0 862100 -439.2301 -439.2301 -80.658542 -123.18688 -61.656756 -57.131991 -439.2301 0 862200 -439.23254 -439.23254 -4.7953761 -5.7282938 -3.6911499 -4.9666845 -439.23254 0 862300 -439.23255 -439.23255 -3.3855887 -15.997171 4.1500401 1.6903652 -439.23255 0 862400 -439.23255 -439.23255 -0.62678546 -0.67234388 -1.0171773 -0.19083515 -439.23255 0 862500 -439.23255 -439.23255 0.0027823601 0.006802449 -0.016979919 0.01852455 -439.23255 0 862600 -439.23255 -439.23255 7.7483046e-05 0.0067143647 0.00023168333 -0.0067135989 -439.23255 0 862700 -439.23255 -439.23255 0.00020470157 0.00020723313 0.00018010161 0.00022676998 -439.23255 0 862800 -439.23255 -439.23255 -6.1167928e-07 9.6158921e-07 -2.5051774e-06 -2.9144964e-07 -439.23255 0 862900 -439.23255 -439.23255 -1.1820489e-09 -9.1032638e-10 3.7396341e-10 -3.0097838e-09 -439.23255 0 862977 -439.23255 -439.23255 3.6886986e-09 8.2390096e-09 -2.615472e-10 3.0886334e-09 -439.23255 0 Loop time of 0.471933 on 1 procs for 879 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 = -439.229847282 -439.232553011 -439.232553011 Force two-norm initial, final = 1.17905 1.0928e-11 Force max component initial, final = 0.899988 1.01357e-11 Final line search alpha, max atom move = 1 1.01357e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35525 | 0.35525 | 0.35525 | 0.0 | 75.28 Neigh | 0.039276 | 0.039276 | 0.039276 | 0.0 | 8.32 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 4.14 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.07 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.18 Other | | 0.0567 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 137 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 : 862977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862977 -439.27313 -439.27313 -445.1285 -162.932 -659.1784 -513.27512 -439.27313 0 863000 -439.27519 -439.27519 113.45987 90.374612 65.682958 184.32205 -439.27519 0 863100 -439.27541 -439.27541 -0.47847017 -0.81857374 -0.033004656 -0.5838321 -439.27541 0 863200 -439.27542 -439.27542 0.060045978 0.07884059 0.12453912 -0.023241772 -439.27542 0 863300 -439.27542 -439.27542 -0.021467015 -0.049773464 -0.017091632 0.002464052 -439.27542 0 863400 -439.27542 -439.27542 -0.0063608381 -0.037228906 -0.037301478 0.055447871 -439.27542 0 863500 -439.27542 -439.27542 0.0019934777 0.0019854802 0.0009974843 0.0029974685 -439.27542 0 863570 -439.27542 -439.27542 -1.8817321e-07 -2.7131856e-06 -3.5348138e-06 5.6834798e-06 -439.27542 0 Loop time of 0.348196 on 1 procs for 593 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 = -439.273133166 -439.275415326 -439.275415326 Force two-norm initial, final = 1.06325 1.60828e-08 Force max component initial, final = 0.811061 6.99143e-09 Final line search alpha, max atom move = 1 6.99143e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2616 | 0.2616 | 0.2616 | 0.0 | 75.13 Neigh | 0.028377 | 0.028377 | 0.028377 | 0.0 | 8.15 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 4.12 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.07 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.18 Other | | 0.04299 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 863570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863570 -439.30137 -439.30137 -359.20593 -81.902719 -563.67788 -432.03719 -439.30137 0 863600 -439.30294 -439.30294 -10.747683 -17.007433 -16.869695 1.6340804 -439.30294 0 863700 -439.30302 -439.30302 6.2054631 2.6771511 2.3712365 13.568002 -439.30302 0 863800 -439.30302 -439.30302 -2.5385119 -1.4001891 -0.29053091 -5.9248158 -439.30302 0 863900 -439.30302 -439.30302 0.1731189 0.33426264 0.092403903 0.092690166 -439.30302 0 864000 -439.30302 -439.30302 0.01324391 0.012021002 0.013330891 0.014379838 -439.30302 0 864100 -439.30302 -439.30302 -3.309153e-05 -0.00011772813 -8.9022409e-05 0.00010747595 -439.30302 0 864200 -439.30302 -439.30302 1.9057782e-06 -2.8235582e-06 7.8115247e-06 7.2936824e-07 -439.30302 0 864300 -439.30302 -439.30302 1.4967021e-07 1.3039301e-07 6.2396665e-08 2.5622095e-07 -439.30302 0 864400 -439.30302 -439.30302 1.3053195e-07 9.0711725e-08 1.6977167e-07 1.3111244e-07 -439.30302 0 864458 -439.30302 -439.30302 -8.8733749e-09 -1.3157333e-08 -1.5199298e-08 1.7365067e-09 -439.30302 0 Loop time of 0.530355 on 1 procs for 888 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 = -439.301366069 -439.303022491 -439.303022491 Force two-norm initial, final = 0.892811 2.49544e-11 Force max component initial, final = 0.693388 1.87005e-11 Final line search alpha, max atom move = 1 1.87005e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40718 | 0.40718 | 0.40718 | 0.0 | 76.77 Neigh | 0.029619 | 0.029619 | 0.029619 | 0.0 | 5.58 Comm | 0.022618 | 0.022618 | 0.022618 | 0.0 | 4.26 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.06 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.20 Other | | 0.06955 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 864458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864458 -439.31147 -439.31147 -210.97637 108.46559 -458.50108 -282.89361 -439.31147 0 864500 -439.31234 -439.31234 -6.3844551 -13.467632 -1.3076312 -4.3781021 -439.31234 0 864600 -439.31236 -439.31236 1.9271469 1.9546003 0.43102994 3.3958104 -439.31236 0 864700 -439.31236 -439.31236 1.2786456 0.40054418 2.3914715 1.0439212 -439.31236 0 864800 -439.31236 -439.31236 0.17467603 0.086818978 0.3168518 0.1203573 -439.31236 0 864900 -439.31236 -439.31236 0.00020273929 0.010294975 -0.0032670988 -0.0064196585 -439.31236 0 865000 -439.31236 -439.31236 0.00011788208 0.0002521694 0.00010412473 -2.6478938e-06 -439.31236 0 865100 -439.31236 -439.31236 1.2692194e-05 1.4752115e-05 1.010761e-05 1.3216856e-05 -439.31236 0 865200 -439.31236 -439.31236 -7.7255271e-08 -1.1014852e-07 2.135913e-07 -3.352086e-07 -439.31236 0 865222 -439.31236 -439.31236 -4.3129808e-08 -5.5604963e-08 -3.9033059e-08 -3.4751401e-08 -439.31236 0 Loop time of 0.452277 on 1 procs for 764 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 = -439.311466354 -439.312361824 -439.312361824 Force two-norm initial, final = 0.684269 1.14486e-10 Force max component initial, final = 0.563902 6.83573e-11 Final line search alpha, max atom move = 1 6.83573e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35082 | 0.35082 | 0.35082 | 0.0 | 77.57 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 5.77 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 4.01 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.06 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.19 Other | | 0.05608 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 865222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865222 -439.29985 -439.29985 84.874567 511.35131 -319.82249 63.094876 -439.29985 0 865300 -439.30071 -439.30071 -8.9867601 -9.3215181 -4.8552379 -12.783524 -439.30071 0 865400 -439.30071 -439.30071 1.2244378 0.55753462 2.3606001 0.75517869 -439.30071 0 865500 -439.30072 -439.30072 -0.25683108 -0.10097758 -0.046399147 -0.6231165 -439.30072 0 865600 -439.30072 -439.30072 -0.0098115673 -0.0035276224 0.013196403 -0.039103482 -439.30072 0 865700 -439.30072 -439.30072 -0.0037433875 -0.0050349765 -0.0030686442 -0.0031265417 -439.30072 0 865800 -439.30072 -439.30072 -0.0002357703 -0.00026615509 -0.00023798242 -0.0002031734 -439.30072 0 865900 -439.30072 -439.30072 -1.4426562e-05 -2.4073612e-05 -3.4434536e-06 -1.5762619e-05 -439.30072 0 865902 -439.30072 -439.30072 -8.4452222e-07 5.9102246e-06 -7.243242e-06 -1.2005492e-06 -439.30072 0 Loop time of 0.3879 on 1 procs for 680 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 = -439.299848333 -439.300719763 -439.300719763 Force two-norm initial, final = 0.752005 1.78666e-08 Force max component initial, final = 0.628831 8.91206e-09 Final line search alpha, max atom move = 1 8.91206e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29639 | 0.29639 | 0.29639 | 0.0 | 76.41 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 6.23 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 4.26 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.05 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.19 Other | | 0.04992 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 865902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865902 -439.26148 -439.26148 469.05001 1025.614 -175.80093 557.33697 -439.26148 0 866000 -439.26508 -439.26508 -5.4192572 -10.320841 -2.9778204 -2.9591099 -439.26508 0 866100 -439.2651 -439.2651 -3.1220874 -2.6093479 -4.6844192 -2.0724951 -439.2651 0 866200 -439.26511 -439.26511 2.664023 3.1449207 2.0849017 2.7622466 -439.26511 0 866300 -439.26511 -439.26511 -0.099470483 -0.066465461 -0.1017112 -0.13023479 -439.26511 0 866400 -439.26511 -439.26511 -0.025328854 -0.02856527 -0.026511887 -0.020909406 -439.26511 0 866500 -439.26511 -439.26511 -0.008858719 -0.0094538072 -0.0077573874 -0.0093649623 -439.26511 0 866600 -439.26511 -439.26511 -0.0047134751 -0.0057015815 -0.0033932468 -0.0050455972 -439.26511 0 866619 -439.26511 -439.26511 -0.016396714 -0.016486983 -0.016101112 -0.016602046 -439.26511 0 Loop time of 0.427636 on 1 procs for 717 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 = -439.261481358 -439.265111095 -439.265111095 Force two-norm initial, final = 1.47001 3.49645e-05 Force max component initial, final = 1.26129 2.0422e-05 Final line search alpha, max atom move = 1 2.0422e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31209 | 0.31209 | 0.31209 | 0.0 | 72.98 Neigh | 0.040904 | 0.040904 | 0.040904 | 0.0 | 9.57 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 4.64 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.07 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.18 Other | | 0.05373 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 866619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866619 -439.19686 -439.19686 790.55371 1419.292 -55.305931 1007.6751 -439.19686 0 866700 -439.2053 -439.2053 -6.1177299 -5.9561529 -0.099486573 -12.29755 -439.2053 0 866800 -439.20539 -439.20539 -4.0013793 0.94296616 -14.046927 1.0998232 -439.20539 0 866900 -439.20541 -439.20541 -0.33154399 -0.62930088 -0.51227716 0.14694608 -439.20541 0 867000 -439.20541 -439.20541 -0.04960572 0.044990437 -0.13103754 -0.062770059 -439.20541 0 867100 -439.20541 -439.20541 0.10442742 0.10853774 0.13931448 0.065430045 -439.20541 0 867200 -439.20541 -439.20541 0.00024773224 0.0018451808 0.000172931 -0.0012749151 -439.20541 0 867300 -439.20541 -439.20541 3.5393621e-05 3.8077542e-05 3.8525519e-05 2.9577801e-05 -439.20541 0 867400 -439.20541 -439.20541 -2.5267847e-08 9.0858403e-10 -2.5106463e-08 -5.1605661e-08 -439.20541 0 867500 -439.20541 -439.20541 -1.1657112e-09 1.7125397e-09 -4.1789887e-09 -1.0306847e-09 -439.20541 0 867600 -439.20541 -439.20541 -2.8855901e-09 -7.6831826e-09 6.368276e-10 -1.6104153e-09 -439.20541 0 867612 -439.20541 -439.20541 -2.0669568e-09 -3.3122118e-09 -9.0913824e-10 -1.9795203e-09 -439.20541 0 Loop time of 0.640904 on 1 procs for 993 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 = -439.19686166 -439.205411065 -439.205411065 Force two-norm initial, final = 2.17327 4.97879e-12 Force max component initial, final = 1.74584 4.07171e-12 Final line search alpha, max atom move = 1 4.07171e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46425 | 0.46425 | 0.46425 | 0.0 | 72.44 Neigh | 0.067866 | 0.067866 | 0.067866 | 0.0 | 10.59 Comm | 0.027509 | 0.027509 | 0.027509 | 0.0 | 4.29 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.04 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.18 Other | | 0.07985 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 218 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 : 867612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867612 -439.11835 -439.11835 908.04525 1464.3833 31.186929 1228.5655 -439.11835 0 867700 -439.12997 -439.12997 -7.5146364 -0.35084425 -23.942134 1.7490694 -439.12997 0 867800 -439.13004 -439.13004 -3.8837016 1.0893267 -1.0835163 -11.656915 -439.13004 0 867900 -439.13005 -439.13005 -0.5503428 -1.2232945 -0.91315773 0.4854238 -439.13005 0 868000 -439.13005 -439.13005 -1.0842581 -0.37216392 -1.6675907 -1.2130198 -439.13005 0 868100 -439.13005 -439.13005 0.006952468 0.019329343 0.0054583755 -0.0039303139 -439.13005 0 868200 -439.13005 -439.13005 3.5831916e-05 3.5511998e-06 3.8128139e-05 6.581641e-05 -439.13005 0 868300 -439.13005 -439.13005 8.6571278e-08 4.0701014e-07 6.1595691e-07 -7.6325321e-07 -439.13005 0 868341 -439.13005 -439.13005 -9.4273303e-08 -6.9781844e-07 7.3746401e-07 -3.2246547e-07 -439.13005 0 Loop time of 0.468411 on 1 procs for 729 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 = -439.118347193 -439.130048356 -439.130048356 Force two-norm initial, final = 2.39118 1.53106e-09 Force max component initial, final = 1.80206 9.08558e-10 Final line search alpha, max atom move = 1 9.08558e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33649 | 0.33649 | 0.33649 | 0.0 | 71.84 Neigh | 0.050159 | 0.050159 | 0.050159 | 0.0 | 10.71 Comm | 0.021419 | 0.021419 | 0.021419 | 0.0 | 4.57 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.18 Other | | 0.0593 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 168 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 : 868341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868341 -439.03699 -439.03699 641.90937 777.62895 74.933157 1073.166 -439.03699 0 868400 -439.04533 -439.04533 -64.34266 -50.857182 -90.647502 -51.523296 -439.04533 0 868500 -439.04554 -439.04554 -5.9907122 -13.787634 -8.2957025 4.1112005 -439.04554 0 868600 -439.04554 -439.04554 -9.8653271 -7.9582626 -2.3584884 -19.27923 -439.04554 0 868700 -439.04554 -439.04554 0.04008925 0.027169528 0.015586575 0.077511647 -439.04554 0 868800 -439.04554 -439.04554 0.0022871747 0.004484898 0.0011040514 0.0012725746 -439.04554 0 868900 -439.04554 -439.04554 6.7569575e-06 6.7648867e-06 8.3467074e-06 5.1592783e-06 -439.04554 0 868960 -439.04554 -439.04554 4.76252e-09 -3.6160458e-08 4.7405939e-08 3.0420796e-09 -439.04554 0 Loop time of 0.406371 on 1 procs for 619 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 = -439.036993759 -439.045544479 -439.045544479 Force two-norm initial, final = 1.67526 9.11606e-11 Force max component initial, final = 1.32133 5.84082e-11 Final line search alpha, max atom move = 1 5.84082e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29564 | 0.29564 | 0.29564 | 0.0 | 72.75 Neigh | 0.044464 | 0.044464 | 0.044464 | 0.0 | 10.94 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 4.38 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.04 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.17 Other | | 0.04762 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 147 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 : 868960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868960 -438.94157 -438.94157 130.71102 -365.64605 62.529115 695.24999 -438.94157 0 869000 -438.94491 -438.94491 -12.280561 40.249222 -34.164323 -42.926583 -438.94491 0 869100 -438.94509 -438.94509 3.3099741 8.1768475 4.1374844 -2.3844098 -438.94509 0 869200 -438.94513 -438.94513 0.19484375 -1.0557499 1.1625206 0.47776055 -438.94513 0 869300 -438.94513 -438.94513 0.40657593 1.9085289 0.014518768 -0.70331993 -438.94513 0 869400 -438.94513 -438.94513 0.048199128 0.045866676 -0.077840693 0.1765714 -438.94513 0 869500 -438.94513 -438.94513 -0.0047439149 -0.0086184201 -0.0081332713 0.0025199467 -438.94513 0 869600 -438.94513 -438.94513 -0.0098812345 -0.004247714 -0.0052331485 -0.020162841 -438.94513 0 869700 -438.94513 -438.94513 -6.4648357e-05 -0.00044223836 0.00019093425 5.7359039e-05 -438.94513 0 869722 -438.94513 -438.94513 0.001123853 0.0012779982 0.0014140279 0.00067953287 -438.94513 0 Loop time of 0.483314 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 = -438.941565108 -438.945133183 -438.945133183 Force two-norm initial, final = 0.997332 2.49496e-06 Force max component initial, final = 0.856368 1.74153e-06 Final line search alpha, max atom move = 1 1.74153e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34203 | 0.34203 | 0.34203 | 0.0 | 70.77 Neigh | 0.060937 | 0.060937 | 0.060937 | 0.0 | 12.61 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 4.48 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.05 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.20 Other | | 0.05747 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 205 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 : 869722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869722 -438.82628 -438.82628 -209.66657 -1111.3619 4.6412656 477.72097 -438.82628 0 869800 -438.82819 -438.82819 -11.067949 -6.8013059 -4.6124636 -21.790078 -438.82819 0 869900 -438.82822 -438.82822 7.1632394 4.7160171 8.6251927 8.1485083 -438.82822 0 870000 -438.82823 -438.82823 0.18936433 0.67682298 0.085795967 -0.19452596 -438.82823 0 870100 -438.82823 -438.82823 0.072641719 0.019845017 0.25641753 -0.05833739 -438.82823 0 870200 -438.82823 -438.82823 0.012233066 0.03061075 -0.032688445 0.038776894 -438.82823 0 870300 -438.82823 -438.82823 0.043651656 0.027863692 0.059563336 0.043527939 -438.82823 0 870400 -438.82823 -438.82823 -0.00089556779 0.013741827 -0.011103758 -0.005324773 -438.82823 0 870500 -438.82823 -438.82823 0.00013824863 0.00016553292 -0.00021096476 0.00046017773 -438.82823 0 870600 -438.82823 -438.82823 2.8565378e-06 -1.1808737e-05 -0.00017265095 0.0001930293 -438.82823 0 870700 -438.82823 -438.82823 6.0543731e-06 8.2989334e-06 4.4252484e-06 5.4389375e-06 -438.82823 0 870770 -438.82823 -438.82823 -7.1583932e-08 -1.0284755e-07 -9.3620378e-08 -1.8283867e-08 -438.82823 0 Loop time of 0.588835 on 1 procs for 1048 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 = -438.826275401 -438.828228513 -438.828228513 Force two-norm initial, final = 1.49548 2.47065e-10 Force max component initial, final = 1.36901 1.26814e-10 Final line search alpha, max atom move = 1 1.26814e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45167 | 0.45167 | 0.45167 | 0.0 | 76.71 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 6.00 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 4.19 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.06 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.18 Other | | 0.07578 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 870770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870770 -438.70815 -438.70815 -174.26553 -1083.8931 -15.783666 576.88015 -438.70815 0 870800 -438.71035 -438.71035 4.9190551 1.464929 -3.8449183 17.137155 -438.71035 0 870900 -438.71051 -438.71051 -1.210837 14.705526 -0.91313295 -17.424904 -438.71051 0 871000 -438.71052 -438.71052 3.081632 4.8130608 0.00078572397 4.4310495 -438.71052 0 871100 -438.71052 -438.71052 -0.088581696 -0.3596804 -0.094976633 0.18891194 -438.71052 0 871200 -438.71052 -438.71052 -0.045149555 -0.10461339 0.004152346 -0.034987625 -438.71052 0 871300 -438.71052 -438.71052 -0.0059303495 -0.0011573471 -0.0060255237 -0.010608178 -438.71052 0 871400 -438.71052 -438.71052 -0.00035331897 -0.00055208351 -0.00050260732 -5.2660732e-06 -438.71052 0 871500 -438.71052 -438.71052 -6.4098855e-05 0.00057101404 -0.0005482816 -0.000215029 -438.71052 0 871502 -438.71052 -438.71052 0.00029532386 0.0004024713 0.0005472214 -6.372111e-05 -438.71052 0 Loop time of 0.430613 on 1 procs for 732 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 = -438.708152494 -438.710523459 -438.710523459 Force two-norm initial, final = 1.52022 8.44166e-07 Force max component initial, final = 1.33499 6.73667e-07 Final line search alpha, max atom move = 1 6.73667e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31785 | 0.31785 | 0.31785 | 0.0 | 73.81 Neigh | 0.036605 | 0.036605 | 0.036605 | 0.0 | 8.50 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 4.56 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.07 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.21 Other | | 0.05531 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 871502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871502 -438.69955 -438.69955 15.861061 -27.678923 -25.852492 101.1146 -438.69955 0 871600 -438.6996 -438.6996 -1.645393 -6.742322 -1.1112048 2.9173478 -438.6996 0 871700 -438.69961 -438.69961 -0.089556025 -0.37214568 0.10184669 0.0016309197 -438.69961 0 871800 -438.69961 -438.69961 -0.14210716 -0.27009201 -0.030180484 -0.126049 -438.69961 0 871900 -438.69961 -438.69961 -0.0039196178 -0.00093097286 -0.00059582352 -0.010232057 -438.69961 0 872000 -438.69961 -438.69961 -0.00034732728 -0.0037047941 0.0014198524 0.0012429599 -438.69961 0 872092 -438.69961 -438.69961 -0.00039903107 -0.00075858964 -0.00065795146 0.00021944791 -438.69961 0 Loop time of 0.306873 on 1 procs for 590 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 = -438.699549443 -438.699605452 -438.699605452 Force two-norm initial, final = 0.13605 2.69478e-06 Force max component initial, final = 0.124527 9.34272e-07 Final line search alpha, max atom move = 1 9.34272e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24337 | 0.24337 | 0.24337 | 0.0 | 79.30 Neigh | 0.011763 | 0.011763 | 0.011763 | 0.0 | 3.83 Comm | 0.012204 | 0.012204 | 0.012204 | 0.0 | 3.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.21 Other | | 0.03877 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 44 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 : 872092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872092 -438.59088 -438.59088 7.2565071 -762.17653 19.055277 764.89077 -438.59088 0 872100 -438.59211 -438.59211 264.3261 47.829848 493.97429 251.17415 -438.59211 0 872200 -438.59398 -438.59398 -22.134182 -39.185006 -7.2404802 -19.977059 -438.59398 0 872300 -438.59403 -438.59403 5.6990517 -3.7122966 20.942173 -0.13272105 -438.59403 0 872400 -438.59404 -438.59404 -0.041926429 -0.025820188 -0.05412791 -0.045831187 -438.59404 0 872500 -438.59404 -438.59404 0.1193684 0.10053533 0.21846978 0.039100086 -438.59404 0 872600 -438.59404 -438.59404 -0.021479405 0.010645716 -0.062772047 -0.012311883 -438.59404 0 872700 -438.59404 -438.59404 -0.0023600138 0.0027420575 -0.0054436681 -0.0043784306 -438.59404 0 872800 -438.59404 -438.59404 -0.030249692 -0.035395358 -0.038314282 -0.017039436 -438.59404 0 872900 -438.59404 -438.59404 6.2301526e-06 5.1993102e-05 2.8941574e-05 -6.2244219e-05 -438.59404 0 873000 -438.59404 -438.59404 8.1880762e-07 8.3979469e-07 8.221686e-07 7.9445956e-07 -438.59404 0 873100 -438.59404 -438.59404 -4.5856691e-10 -5.8775061e-09 4.5755025e-09 -7.3697138e-11 -438.59404 0 873200 -438.59404 -438.59404 -1.6665663e-08 -3.7539346e-08 -1.2343582e-08 -1.1406006e-10 -438.59404 0 873297 -438.59404 -438.59404 -3.6634254e-09 -1.7864614e-09 -2.5547298e-09 -6.6490849e-09 -438.59404 0 Loop time of 0.711135 on 1 procs for 1205 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 = -438.59088066 -438.594038673 -438.594038673 Force two-norm initial, final = 1.34654 9.13606e-12 Force max component initial, final = 0.942008 8.18453e-12 Final line search alpha, max atom move = 1 8.18453e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55367 | 0.55367 | 0.55367 | 0.0 | 77.86 Neigh | 0.043867 | 0.043867 | 0.043867 | 0.0 | 6.17 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 3.86 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.06 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.18 Other | | 0.08441 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 873297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873297 -438.5038 -438.5038 149.52348 -465.62981 51.565005 862.63525 -438.5038 0 873300 -438.50441 -438.50441 95.261063 80.438751 164.34885 40.995592 -438.50441 0 873400 -438.50727 -438.50727 4.4156636 -24.470623 27.28609 10.431524 -438.50727 0 873500 -438.50732 -438.50732 -19.789087 -18.987253 -22.374977 -18.005029 -438.50732 0 873600 -438.50735 -438.50735 -1.7999429 1.124398 -3.4199964 -3.1042301 -438.50735 0 873700 -438.50735 -438.50735 1.8068984 0.6297196 1.4739858 3.3169897 -438.50735 0 873800 -438.50735 -438.50735 -0.24728602 -0.095923114 -0.24629776 -0.39963719 -438.50735 0 873900 -438.50735 -438.50735 -0.10813793 -0.098085307 -0.065236103 -0.16109237 -438.50735 0 874000 -438.50735 -438.50735 -0.0075788251 -0.019483706 0.062890992 -0.066143761 -438.50735 0 874100 -438.50735 -438.50735 0.036439049 -0.0028644468 -0.033825675 0.14600727 -438.50735 0 874200 -438.50735 -438.50735 0.14113185 0.064224691 0.17728183 0.18188901 -438.50735 0 874300 -438.50735 -438.50735 0.0052328239 0.0074896696 0.0083100563 -0.00010125411 -438.50735 0 874400 -438.50735 -438.50735 9.4533606e-05 0.00016055516 3.1819563e-05 9.1226093e-05 -438.50735 0 874500 -438.50735 -438.50735 -1.02746e-07 -7.5220151e-08 -1.278428e-07 -1.0517505e-07 -438.50735 0 874600 -438.50735 -438.50735 -1.2779742e-09 -1.0765309e-09 1.5586976e-10 -2.9132615e-09 -438.50735 0 874700 -438.50735 -438.50735 7.4537609e-09 1.9961108e-09 2.0502103e-09 1.8314962e-08 -438.50735 0 874800 -438.50735 -438.50735 -8.5306706e-10 -9.6908036e-10 -1.1476468e-09 -4.42474e-10 -438.50735 0 874810 -438.50735 -438.50735 -2.1019947e-10 -1.7235549e-09 7.8639172e-10 3.065648e-10 -438.50735 0 Loop time of 0.911749 on 1 procs for 1513 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 = -438.503795095 -438.507351129 -438.507351129 Force two-norm initial, final = 1.23239 2.94224e-12 Force max component initial, final = 1.06241 2.12405e-12 Final line search alpha, max atom move = 1 2.12405e-12 Iterations, force evaluations = 1513 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69132 | 0.69132 | 0.69132 | 0.0 | 75.82 Neigh | 0.065839 | 0.065839 | 0.065839 | 0.0 | 7.22 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 4.15 Output | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.15 Modify | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.27 Other | | 0.113 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 874810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874810 -438.43758 -438.43758 205.74387 -291.76767 68.333914 840.66537 -438.43758 0 874900 -438.44071 -438.44071 13.217274 13.219627 13.452752 12.979445 -438.44071 0 875000 -438.44077 -438.44077 39.287701 53.307899 32.289865 32.265339 -438.44077 0 875100 -438.4408 -438.4408 -5.5454016 -7.4472869 -3.1481908 -6.040727 -438.4408 0 875200 -438.4408 -438.4408 0.26220206 0.30122403 0.21364925 0.27173289 -438.4408 0 875300 -438.4408 -438.4408 -0.03389134 -0.068386746 -0.078466224 0.04517895 -438.4408 0 875400 -438.4408 -438.4408 -0.016362581 -0.01159921 -0.057042378 0.019553846 -438.4408 0 875500 -438.4408 -438.4408 -0.046779826 -0.025930183 -0.064524283 -0.049885011 -438.4408 0 875600 -438.4408 -438.4408 -0.021972048 0.040187102 -0.018457956 -0.087645291 -438.4408 0 875700 -438.4408 -438.4408 -0.0011463908 0.0011511225 5.6687439e-05 -0.0046469825 -438.4408 0 875800 -438.4408 -438.4408 -0.0020672767 0.0041467101 0.0023125518 -0.012661092 -438.4408 0 875900 -438.4408 -438.4408 -0.0031549713 -0.00078630022 -0.0063130089 -0.0023656047 -438.4408 0 876000 -438.4408 -438.4408 -5.4715341e-06 -4.987753e-06 -5.5864683e-06 -5.8403811e-06 -438.4408 0 876100 -438.4408 -438.4408 -4.8793617e-08 -1.0341e-07 -1.1075874e-08 -3.1894974e-08 -438.4408 0 876143 -438.4408 -438.4408 8.9105725e-08 7.134631e-08 9.622557e-08 9.9745296e-08 -438.4408 0 Loop time of 0.859004 on 1 procs for 1333 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 = -438.437577419 -438.440797922 -438.440797922 Force two-norm initial, final = 1.12434 1.99846e-10 Force max component initial, final = 1.03547 1.22829e-10 Final line search alpha, max atom move = 1 1.22829e-10 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62627 | 0.62627 | 0.62627 | 0.0 | 72.91 Neigh | 0.10534 | 0.10534 | 0.10534 | 0.0 | 12.26 Comm | 0.027614 | 0.027614 | 0.027614 | 0.0 | 3.21 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.05 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.14 Other | | 0.09812 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 210 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 : 876143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876143 -438.38983 -438.38983 224.23825 -160.96921 72.623672 761.06029 -438.38983 0 876200 -438.39225 -438.39225 36.822368 82.679773 50.789289 -23.001958 -438.39225 0 876300 -438.39237 -438.39237 -9.5193119 -14.742006 -15.54796 1.7320304 -438.39237 0 876400 -438.39239 -438.39239 -1.2517347 -1.0434607 0.1551609 -2.8669042 -438.39239 0 876500 -438.39239 -438.39239 -1.8672663 -1.9442997 -1.2819149 -2.3755844 -438.39239 0 876600 -438.39239 -438.39239 7.2352778e-05 0.028625507 -0.10288726 0.074478808 -438.39239 0 876700 -438.39239 -438.39239 -0.019987669 0.016147977 0.038050768 -0.11416175 -438.39239 0 876800 -438.39239 -438.39239 -0.0050596713 -0.010503383 -0.0063641836 0.0016885529 -438.39239 0 876900 -438.39239 -438.39239 -0.0026946865 0.0087350048 -0.0075105574 -0.0093085069 -438.39239 0 877000 -438.39239 -438.39239 1.607785e-06 2.4154218e-05 1.1974785e-05 -3.1305649e-05 -438.39239 0 877074 -438.39239 -438.39239 6.0758029e-08 -8.1086149e-07 4.4134402e-07 5.5179155e-07 -438.39239 0 Loop time of 0.49336 on 1 procs for 931 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.389829275 -438.392392981 -438.392392981 Force two-norm initial, final = 0.986395 1.36702e-09 Force max component initial, final = 0.937556 9.99281e-10 Final line search alpha, max atom move = 1 9.99281e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37988 | 0.37988 | 0.37988 | 0.0 | 77.00 Neigh | 0.040002 | 0.040002 | 0.040002 | 0.0 | 8.11 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 3.87 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.06 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.19 Other | | 0.0532 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 172 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 : 877074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877074 -438.35715 -438.35715 215.45659 -63.593002 68.521249 641.44151 -438.35715 0 877100 -438.3587 -438.3587 -24.072893 -37.705223 -35.516325 1.0028702 -438.3587 0 877200 -438.35893 -438.35893 -3.6133452 -17.478486 -3.7991295 10.437579 -438.35893 0 877300 -438.35894 -438.35894 0.87764059 5.9860749 -2.3684773 -0.98467583 -438.35894 0 877400 -438.35894 -438.35894 -0.058678218 -0.084955563 -0.12459395 0.033514862 -438.35894 0 877500 -438.35894 -438.35894 0.084750403 0.16372369 0.11335566 -0.022828133 -438.35894 0 877600 -438.35894 -438.35894 0.059577976 0.16374906 0.026901147 -0.011916277 -438.35894 0 877697 -438.35894 -438.35894 -0.01104651 -0.023128771 -0.0029427515 -0.0070680081 -438.35894 0 Loop time of 0.321102 on 1 procs for 623 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 = -438.357154118 -438.358944566 -438.358944566 Force two-norm initial, final = 0.819538 3.57039e-05 Force max component initial, final = 0.790313 2.85043e-05 Final line search alpha, max atom move = 1 2.85043e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23924 | 0.23924 | 0.23924 | 0.0 | 74.51 Neigh | 0.030869 | 0.030869 | 0.030869 | 0.0 | 9.61 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 4.33 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.07 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.19 Other | | 0.03625 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 127 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 : 877697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877697 -438.33614 -438.33614 182.35109 -3.9360198 58.667376 492.32192 -438.33614 0 877700 -438.33625 -438.33625 35.973523 34.987526 50.473302 22.45974 -438.33625 0 877800 -438.33718 -438.33718 -12.856958 -1.822234 -20.93672 -15.81192 -438.33718 0 877900 -438.3372 -438.3372 5.4051665 5.578759 2.6805315 7.9562091 -438.3372 0 878000 -438.33721 -438.33721 -0.055539484 0.35473568 -0.50559908 -0.015755051 -438.33721 0 878100 -438.33721 -438.33721 0.63845871 0.83033488 0.35184867 0.73319258 -438.33721 0 878200 -438.33721 -438.33721 -0.043441007 -0.072890152 -0.073937681 0.016504811 -438.33721 0 878300 -438.33721 -438.33721 -0.0644661 -0.077553841 -0.072999797 -0.042844662 -438.33721 0 878400 -438.33721 -438.33721 0.0056456836 -0.0034669353 0.019185001 0.0012189848 -438.33721 0 878457 -438.33721 -438.33721 -0.012084732 -0.011534132 -0.031107989 0.0063879262 -438.33721 0 Loop time of 0.334576 on 1 procs for 760 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 = -438.33613617 -438.337205102 -438.337205102 Force two-norm initial, final = 0.627599 4.17554e-05 Force max component initial, final = 0.606666 3.83367e-05 Final line search alpha, max atom move = 1 3.83367e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2536 | 0.2536 | 0.2536 | 0.0 | 75.80 Neigh | 0.029395 | 0.029395 | 0.029395 | 0.0 | 8.79 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 4.08 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.05 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.18 Other | | 0.03715 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 878457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878457 -438.3244 -438.3244 122.67015 15.82961 40.577812 311.60303 -438.3244 0 878500 -438.32483 -438.32483 1.7164079 9.7872375 -2.9206091 -1.7174046 -438.32483 0 878600 -438.32486 -438.32486 -5.2100823 -0.69619506 -16.012061 1.0780091 -438.32486 0 878700 -438.32486 -438.32486 2.250059 1.4419674 4.8383187 0.46989096 -438.32486 0 878800 -438.32486 -438.32486 0.00032908939 -0.0049850094 0.011257527 -0.0052852498 -438.32486 0 878900 -438.32486 -438.32486 -1.9801836e-05 -2.7766263e-05 -2.548114e-05 -6.1581051e-06 -438.32486 0 879000 -438.32486 -438.32486 1.7088121e-08 2.4547955e-07 -1.6551926e-07 -2.8695925e-08 -438.32486 0 879100 -438.32486 -438.32486 1.9849651e-09 6.7117048e-09 3.8053508e-11 -7.9486306e-10 -438.32486 0 879170 -438.32486 -438.32486 -7.5018454e-10 -8.1041325e-10 8.2690078e-12 -1.4484094e-09 -438.32486 0 Loop time of 0.589759 on 1 procs for 713 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 = -438.324396922 -438.324858859 -438.324858859 Force two-norm initial, final = 0.399138 2.66843e-12 Force max component initial, final = 0.384017 1.78497e-12 Final line search alpha, max atom move = 1 1.78497e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45248 | 0.45248 | 0.45248 | 0.0 | 76.72 Neigh | 0.023276 | 0.023276 | 0.023276 | 0.0 | 3.95 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 4.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.11 Other | | 0.08435 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 879170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879170 -438.32066 -438.32066 44.862892 9.8431005 15.18262 109.56295 -438.32066 0 879200 -438.32076 -438.32076 -1.9538158 -1.0517819 -0.51501476 -4.2946508 -438.32076 0 879300 -438.32077 -438.32077 0.01855742 0.33135898 0.13274392 -0.40843064 -438.32077 0 879400 -438.32077 -438.32077 0.27895876 -0.23375903 1.0010927 0.069542625 -438.32077 0 879500 -438.32077 -438.32077 0.038423575 -0.068795136 0.061710693 0.12235517 -438.32077 0 879600 -438.32077 -438.32077 0.041829553 -0.024032739 0.087410048 0.062111352 -438.32077 0 879675 -438.32077 -438.32077 -0.0019517209 0.0020956765 -0.00021710201 -0.0077337372 -438.32077 0 Loop time of 0.2667 on 1 procs for 505 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 = -438.320658706 -438.320770792 -438.320770792 Force two-norm initial, final = 0.144574 1.36213e-05 Force max component initial, final = 0.135035 9.53166e-06 Final line search alpha, max atom move = 1 9.53166e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20883 | 0.20883 | 0.20883 | 0.0 | 78.30 Neigh | 0.014983 | 0.014983 | 0.014983 | 0.0 | 5.62 Comm | 0.010356 | 0.010356 | 0.010356 | 0.0 | 3.88 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.05 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.19 Other | | 0.03189 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 879675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879675 -438.32456 -438.32456 -42.011939 -9.3361632 -14.426609 -102.27304 -438.32456 0 879700 -438.32465 -438.32465 -1.0249113 3.8739658 -3.0415194 -3.9071804 -438.32465 0 879800 -438.32466 -438.32466 -3.9430543 -8.2822969 -2.4494871 -1.0973789 -438.32466 0 879900 -438.32466 -438.32466 -0.10382681 -0.10943433 0.18676644 -0.38881254 -438.32466 0 880000 -438.32466 -438.32466 -0.56627711 0.9926088 -0.27857816 -2.412862 -438.32466 0 880100 -438.32466 -438.32466 -0.0047734305 -0.014663613 0.0036370947 -0.0032937735 -438.32466 0 880162 -438.32466 -438.32466 0.013730965 0.032576318 0.017580607 -0.0089640311 -438.32466 0 Loop time of 0.266974 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 = -438.324556013 -438.324661805 -438.324661805 Force two-norm initial, final = 0.135379 4.75525e-05 Force max component initial, final = 0.126053 4.01496e-05 Final line search alpha, max atom move = 1 4.01496e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20648 | 0.20648 | 0.20648 | 0.0 | 77.34 Neigh | 0.015774 | 0.015774 | 0.015774 | 0.0 | 5.91 Comm | 0.010812 | 0.010812 | 0.010812 | 0.0 | 4.05 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.07 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.18 Other | | 0.03326 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 880162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880162 -438.33636 -438.33636 -116.56731 -14.566417 -38.846791 -296.28872 -438.33636 0 880200 -438.33677 -438.33677 -20.899902 -24.449346 -28.266679 -9.9836823 -438.33677 0 880300 -438.33679 -438.33679 -12.540392 -19.184407 -7.2043496 -11.23242 -438.33679 0 880400 -438.33679 -438.33679 -0.00045726605 0.1585088 0.30484521 -0.46472581 -438.33679 0 880500 -438.33679 -438.33679 0.1021891 0.20964697 0.041354602 0.055565722 -438.33679 0 880600 -438.33679 -438.33679 0.060434769 -0.11877118 0.2466035 0.053471986 -438.33679 0 880700 -438.33679 -438.33679 0.092371352 0.11314291 0.19032911 -0.026357966 -438.33679 0 880800 -438.33679 -438.33679 0.029814915 0.020913781 -0.0086891212 0.077220085 -438.33679 0 880900 -438.33679 -438.33679 0.0011870578 -0.015444543 0.0059264111 0.013079305 -438.33679 0 881000 -438.33679 -438.33679 -0.00056133083 -0.00055286084 -0.00086437857 -0.00026675308 -438.33679 0 881100 -438.33679 -438.33679 -0.0002254663 -0.0013447979 -0.00088608933 0.0015544884 -438.33679 0 881200 -438.33679 -438.33679 -9.5796551e-06 1.9662689e-05 9.9998479e-06 -5.8401502e-05 -438.33679 0 881276 -438.33679 -438.33679 -1.7280946e-08 -6.528004e-08 -1.1688898e-07 1.3032618e-07 -438.33679 0 Loop time of 0.560525 on 1 procs for 1114 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 = -438.336359361 -438.336794692 -438.336794692 Force two-norm initial, final = 0.379404 9.20297e-10 Force max component initial, final = 0.365172 2.5279e-10 Final line search alpha, max atom move = 1 2.5279e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44994 | 0.44994 | 0.44994 | 0.0 | 80.27 Neigh | 0.017815 | 0.017815 | 0.017815 | 0.0 | 3.18 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 3.99 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.05 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.21 Other | | 0.06892 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 70 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 : 881276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881276 -438.35728 -438.35728 -169.66582 7.5465155 -55.0319 -461.51208 -438.35728 0 881300 -438.3582 -438.3582 7.3798125 12.994054 1.3883497 7.757034 -438.3582 0 881400 -438.35828 -438.35828 -1.4251289 -0.99260754 -1.1802815 -2.1024978 -438.35828 0 881500 -438.35828 -438.35828 -2.1749375 -2.3469856 -1.4797699 -2.6980569 -438.35828 0 881600 -438.35828 -438.35828 2.253389 1.6475521 4.1417829 0.97083184 -438.35828 0 881700 -438.35828 -438.35828 -0.0096391618 0.20643423 0.054181025 -0.28953274 -438.35828 0 881800 -438.35828 -438.35828 0.0040304017 0.0022085402 0.014475067 -0.0045924024 -438.35828 0 881900 -438.35828 -438.35828 5.4570801e-05 -0.0060610748 0.0020984065 0.0041263807 -438.35828 0 882000 -438.35828 -438.35828 8.0941502e-05 0.0021160958 0.00091465258 -0.0027879239 -438.35828 0 882100 -438.35828 -438.35828 1.7043152e-08 2.6214723e-07 -1.1524769e-07 -9.5770077e-08 -438.35828 0 882200 -438.35828 -438.35828 -4.7895036e-08 -2.7563725e-08 -5.9067024e-08 -5.7054357e-08 -438.35828 0 882265 -438.35828 -438.35828 1.2433225e-09 1.3952359e-09 2.3807527e-09 -4.602106e-11 -438.35828 0 Loop time of 0.883382 on 1 procs for 989 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 = -438.357280697 -438.358281474 -438.358281474 Force two-norm initial, final = 0.588121 4.01418e-12 Force max component initial, final = 0.568765 2.93374e-12 Final line search alpha, max atom move = 1 2.93374e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7435 | 0.7435 | 0.7435 | 0.0 | 84.16 Neigh | 0.035518 | 0.035518 | 0.035518 | 0.0 | 4.02 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.70 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.04 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.11 Other | | 0.07922 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 105 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 : 882265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882265 -438.38976 -438.38976 -193.93286 71.019316 -62.603386 -590.2145 -438.38976 0 882300 -438.39128 -438.39128 16.34309 62.084283 -13.353966 0.29895168 -438.39128 0 882400 -438.39141 -438.39141 -26.545325 -28.942257 -19.831058 -30.86266 -438.39141 0 882500 -438.39141 -438.39141 0.87812089 -0.97238469 1.394067 2.2126803 -438.39141 0 882600 -438.39141 -438.39141 -1.0715341 -0.34563205 -0.75860288 -2.1103675 -438.39141 0 882700 -438.39141 -438.39141 0.0019724495 0.0067632071 0.044316406 -0.045162265 -438.39141 0 882800 -438.39141 -438.39141 -0.00058400114 0.0029902922 -0.0099276257 0.0051853301 -438.39141 0 882900 -438.39141 -438.39141 2.9175241e-06 3.2049511e-05 1.5742864e-05 -3.9039803e-05 -438.39141 0 883000 -438.39141 -438.39141 9.357953e-08 8.5142529e-08 1.0875601e-07 8.6840047e-08 -438.39141 0 883100 -438.39141 -438.39141 5.9241817e-08 4.3146445e-08 7.4590053e-08 5.9988953e-08 -438.39141 0 883136 -438.39141 -438.39141 2.0949101e-09 7.3526707e-10 2.2372352e-09 3.3122282e-09 -438.39141 0 Loop time of 0.423089 on 1 procs for 871 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 = -438.389757563 -438.391411109 -438.391411109 Force two-norm initial, final = 0.755229 5.8108e-12 Force max component initial, final = 0.727297 4.08192e-12 Final line search alpha, max atom move = 1 4.08192e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32829 | 0.32829 | 0.32829 | 0.0 | 77.59 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 6.57 Comm | 0.016696 | 0.016696 | 0.016696 | 0.0 | 3.95 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.05 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.20 Other | | 0.04923 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 883136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883136 -438.43708 -438.43708 -194.1804 171.256 -64.896546 -688.90066 -438.43708 0 883200 -438.43932 -438.43932 -3.6633551 -2.2887242 -0.62590539 -8.0754357 -438.43932 0 883300 -438.43941 -438.43941 1.7452505 0.46253122 3.1826832 1.590537 -438.43941 0 883400 -438.43942 -438.43942 -0.62760887 -1.3717455 0.56947769 -1.0805588 -438.43942 0 883500 -438.43942 -438.43942 0.81567845 0.97919909 0.50725833 0.96057793 -438.43942 0 883600 -438.43942 -438.43942 -0.14523441 -0.15892333 -0.16194534 -0.11483457 -438.43942 0 883700 -438.43942 -438.43942 -0.065845888 -0.049335699 -0.088101545 -0.06010042 -438.43942 0 883800 -438.43942 -438.43942 -0.024505945 0.0080444782 -0.040056705 -0.041505607 -438.43942 0 883900 -438.43942 -438.43942 -0.0034574779 -0.008089259 0.012244727 -0.014527902 -438.43942 0 884000 -438.43942 -438.43942 6.1316591e-05 -3.3159698e-05 4.5939814e-05 0.00017116966 -438.43942 0 884100 -438.43942 -438.43942 -3.4782044e-07 -2.8442265e-07 -1.3596001e-07 -6.2307865e-07 -438.43942 0 884106 -438.43942 -438.43942 -6.6431791e-07 -6.3689424e-07 9.7031953e-08 -1.4530914e-06 -438.43942 0 Loop time of 0.462743 on 1 procs for 970 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 = -438.43707949 -438.439420403 -438.439420403 Force two-norm initial, final = 0.899032 2.10157e-09 Force max component initial, final = 0.84879 1.79063e-09 Final line search alpha, max atom move = 1 1.79063e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35392 | 0.35392 | 0.35392 | 0.0 | 76.48 Neigh | 0.037102 | 0.037102 | 0.037102 | 0.0 | 8.02 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 3.98 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.05 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.18 Other | | 0.05223 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 884106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884106 -438.50261 -438.50261 -170.44723 301.78403 -60.515249 -752.61046 -438.50261 0 884200 -438.50544 -438.50544 -16.17865 -17.681981 -16.880208 -13.973762 -438.50544 0 884300 -438.50553 -438.50553 -0.15709816 -0.43117069 -0.69962013 0.65949633 -438.50553 0 884400 -438.50553 -438.50553 -0.87712846 -0.7442636 -1.0034123 -0.88370946 -438.50553 0 884500 -438.50553 -438.50553 -0.84726246 -1.2179484 -0.99208868 -0.33175029 -438.50553 0 884600 -438.50553 -438.50553 -0.24619386 -0.21655759 -0.45502312 -0.067000868 -438.50553 0 884700 -438.50553 -438.50553 -0.057599867 0.010640951 -0.084055813 -0.09938474 -438.50553 0 884800 -438.50553 -438.50553 -0.081140676 -0.085186722 0.020707165 -0.17894247 -438.50553 0 884879 -438.50553 -438.50553 -0.04202111 -0.02221886 -0.045854376 -0.057990095 -438.50553 0 Loop time of 0.665364 on 1 procs for 773 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 = -438.502610415 -438.505530414 -438.505530414 Force two-norm initial, final = 1.02282 0.000132224 Force max component initial, final = 0.92715 7.14559e-05 Final line search alpha, max atom move = 1 7.14559e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47834 | 0.47834 | 0.47834 | 0.0 | 71.89 Neigh | 0.081478 | 0.081478 | 0.081478 | 0.0 | 12.25 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 6.57 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.12 Other | | 0.0608 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 198 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 : 884879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884879 -438.58856 -438.58856 -115.94361 467.67144 -46.125181 -769.3771 -438.58856 0 884900 -438.59139 -438.59139 -14.730618 -25.052137 -31.652731 12.513012 -438.59139 0 885000 -438.59173 -438.59173 -2.5529738 -3.518824 -0.89832007 -3.2417773 -438.59173 0 885100 -438.59178 -438.59178 0.13716738 0.16321423 -0.27137296 0.51966088 -438.59178 0 885200 -438.59178 -438.59178 -1.2220325 -5.4959854 3.1580207 -1.3281327 -438.59178 0 885300 -438.59178 -438.59178 -0.013594435 0.0089692477 -0.020409158 -0.029343396 -438.59178 0 885400 -438.59178 -438.59178 -0.0013009994 0.0067094572 -0.0029170944 -0.0076953611 -438.59178 0 885409 -438.59178 -438.59178 0.0018653445 0.011731327 -0.00059513926 -0.0055401541 -438.59178 0 Loop time of 0.285414 on 1 procs for 530 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 = -438.588557466 -438.591781479 -438.591781479 Force two-norm initial, final = 1.12978 1.63732e-05 Force max component initial, final = 0.947668 1.44409e-05 Final line search alpha, max atom move = 1 1.44409e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19869 | 0.19869 | 0.19869 | 0.0 | 69.62 Neigh | 0.040261 | 0.040261 | 0.040261 | 0.0 | 14.11 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 4.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.06 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.18 Other | | 0.03201 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 885409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885409 -438.69414 -438.69414 14.547239 753.9383 -16.481502 -693.81508 -438.69414 0 885500 -438.69703 -438.69703 18.087193 4.8577366 29.525307 19.878536 -438.69703 0 885600 -438.69708 -438.69708 -1.279783 -0.56184002 -2.4415781 -0.83593092 -438.69708 0 885700 -438.69708 -438.69708 -0.0051018054 0.0093177686 0.081190876 -0.10581406 -438.69708 0 885800 -438.69708 -438.69708 0.12041759 0.056265993 0.1538808 0.15110599 -438.69708 0 885900 -438.69708 -438.69708 0.00070348696 -1.4859556e-05 -0.001615534 0.0037408544 -438.69708 0 886000 -438.69708 -438.69708 0.00067604696 0.00059686739 0.00057709982 0.00085417368 -438.69708 0 886100 -438.69708 -438.69708 2.5949868e-05 0.00020974685 -0.00015329701 2.1399764e-05 -438.69708 0 886200 -438.69708 -438.69708 -4.515021e-07 -3.8118223e-07 -4.7888671e-07 -4.9443734e-07 -438.69708 0 886300 -438.69708 -438.69708 1.1290661e-08 1.1728352e-08 4.7793089e-09 1.7364322e-08 -438.69708 0 886337 -438.69708 -438.69708 2.6568143e-10 6.5826466e-10 5.4097674e-10 -4.021971e-10 -438.69708 0 Loop time of 0.506999 on 1 procs for 928 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 = -438.694143946 -438.697078826 -438.697078826 Force two-norm initial, final = 1.27518 1.74974e-12 Force max component initial, final = 0.928543 8.10059e-13 Final line search alpha, max atom move = 1 8.10059e-13 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4182 | 0.4182 | 0.4182 | 0.0 | 82.48 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 4.77 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 3.19 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.06 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.15 Other | | 0.0474 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 112 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 : 886337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886337 -438.81406 -438.81406 198.9414 1114.5894 18.322739 -536.0879 -438.81406 0 886400 -438.81632 -438.81632 1.6455659 -3.2094339 4.9091387 3.236993 -438.81632 0 886500 -438.81636 -438.81636 2.9843349 3.6714205 0.47905388 4.8025304 -438.81636 0 886600 -438.81638 -438.81638 -0.43642502 -0.33741866 -0.29822926 -0.67362715 -438.81638 0 886700 -438.81638 -438.81638 -0.046608306 -0.13475888 -0.12557722 0.12051118 -438.81638 0 886800 -438.81638 -438.81638 0.26973399 0.25522584 0.046264716 0.50771142 -438.81638 0 886900 -438.81638 -438.81638 0.14936183 0.28534813 0.25685835 -0.094120987 -438.81638 0 887000 -438.81638 -438.81638 0.11226125 -0.069500487 0.11839256 0.28789166 -438.81638 0 887100 -438.81638 -438.81638 0.070778771 0.078858092 4.9186145e-05 0.13342904 -438.81638 0 887200 -438.81638 -438.81638 0.010500727 0.020775457 -0.012161429 0.022888152 -438.81638 0 887300 -438.81638 -438.81638 0.0024426377 0.0013904698 -0.0017544054 0.0076918488 -438.81638 0 887400 -438.81638 -438.81638 0.00091292171 0.0016471101 0.00053343802 0.00055821695 -438.81638 0 887494 -438.81638 -438.81638 4.8688184e-07 -1.0313639e-06 1.4571709e-06 1.0348385e-06 -438.81638 0 Loop time of 0.55807 on 1 procs for 1157 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 = -438.814062671 -438.816376774 -438.816376774 Force two-norm initial, final = 1.52911 5.04585e-09 Force max component initial, final = 1.37268 1.79547e-09 Final line search alpha, max atom move = 1 1.79547e-09 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41677 | 0.41677 | 0.41677 | 0.0 | 74.68 Neigh | 0.051202 | 0.051202 | 0.051202 | 0.0 | 9.17 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 3.60 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.05 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.16 Other | | 0.06879 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 887494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887494 -438.93644 -438.93644 252.09997 1199.0724 7.3764835 -450.14898 -438.93644 0 887500 -438.93765 -438.93765 -229.98486 -462.38498 -77.107182 -150.46243 -438.93765 0 887600 -438.93842 -438.93842 -2.5511846 -3.4554125 -5.4815669 1.2834256 -438.93842 0 887700 -438.93844 -438.93844 0.90917457 0.62663072 0.55893427 1.5419587 -438.93844 0 887800 -438.93844 -438.93844 -0.7074333 1.2753716 -1.2878266 -2.1098448 -438.93844 0 887900 -438.93844 -438.93844 0.20279002 0.18287972 -0.13297302 0.55846337 -438.93844 0 888000 -438.93844 -438.93844 0.021446693 0.019836513 0.047232402 -0.0027288361 -438.93844 0 888100 -438.93844 -438.93844 0.057940216 0.12896673 0.039050675 0.0058032465 -438.93844 0 888158 -438.93844 -438.93844 0.0035923055 -0.0039475469 0.0064602352 0.0082642283 -438.93844 0 Loop time of 0.321823 on 1 procs for 664 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 = -438.936440376 -438.93843803 -438.93843803 Force two-norm initial, final = 1.58083 1.52783e-05 Force max component initial, final = 1.47688 1.01868e-05 Final line search alpha, max atom move = 1 1.01868e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24892 | 0.24892 | 0.24892 | 0.0 | 77.35 Neigh | 0.021726 | 0.021726 | 0.021726 | 0.0 | 6.75 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 4.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.05 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.18 Other | | 0.03751 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 888158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888158 -439.04394 -439.04394 -131.79159 380.79093 -71.151444 -705.01424 -439.04394 0 888200 -439.04797 -439.04797 -13.650369 23.687295 65.639026 -130.27743 -439.04797 0 888300 -439.04822 -439.04822 -3.6851215 9.6784031 -2.2937278 -18.44004 -439.04822 0 888400 -439.04825 -439.04825 -2.7919445 -4.4884349 -2.6860643 -1.2013341 -439.04825 0 888500 -439.04826 -439.04826 -0.39511173 -0.59611518 -1.92804 1.33882 -439.04826 0 888600 -439.04826 -439.04826 -3.7265152 -10.25473 3.9372612 -4.8620767 -439.04826 0 888700 -439.04826 -439.04826 -0.4779343 -0.51865603 0.11866468 -1.0338115 -439.04826 0 888800 -439.04827 -439.04827 -0.092541071 -0.083141652 -0.1126461 -0.081835458 -439.04827 0 888900 -439.04827 -439.04827 5.3278128e-05 0.00027179978 -1.5588946e-05 -9.6376455e-05 -439.04827 0 889000 -439.04827 -439.04827 1.2242025e-06 3.1384156e-06 6.3934104e-06 -5.8592185e-06 -439.04827 0 889100 -439.04827 -439.04827 -7.0036859e-08 2.3866065e-07 -2.0004397e-07 -2.4872726e-07 -439.04827 0 889200 -439.04827 -439.04827 -2.5278938e-09 -1.4513996e-08 4.3851439e-09 2.545171e-09 -439.04827 0 889300 -439.04827 -439.04827 -3.5653916e-09 3.0103154e-09 -8.1907484e-09 -5.5157418e-09 -439.04827 0 889319 -439.04827 -439.04827 1.2280849e-09 3.3160326e-11 1.8636365e-09 1.7874578e-09 -439.04827 0 Loop time of 0.667149 on 1 procs for 1161 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 = -439.043944386 -439.048265094 -439.048265094 Force two-norm initial, final = 1.01384 3.40245e-12 Force max component initial, final = 0.868487 2.29591e-12 Final line search alpha, max atom move = 1 2.29591e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52112 | 0.52112 | 0.52112 | 0.0 | 78.11 Neigh | 0.048668 | 0.048668 | 0.048668 | 0.0 | 7.29 Comm | 0.036278 | 0.036278 | 0.036278 | 0.0 | 5.44 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.05 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.15 Other | | 0.05976 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 200 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 : 889319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889319 -439.13353 -439.13353 -734.96866 -931.61664 -127.76195 -1145.5274 -439.13353 0 889400 -439.14437 -439.14437 -18.759901 -11.732075 -3.7845027 -40.763124 -439.14437 0 889500 -439.14473 -439.14473 -7.1380218 -7.738186 -3.9003549 -9.7755246 -439.14473 0 889600 -439.14476 -439.14476 1.5475706 3.5100997 -0.41010692 1.5427189 -439.14476 0 889700 -439.14476 -439.14476 -19.92649 -31.250968 -22.2065 -6.3220011 -439.14476 0 889800 -439.14476 -439.14476 -0.0012256063 0.016090645 0.0024197411 -0.022187205 -439.14476 0 889900 -439.14476 -439.14476 0.0017303947 0.023713784 -0.012871695 -0.0056509041 -439.14476 0 890000 -439.14476 -439.14476 -0.0015333715 -0.0016665883 -0.0016689685 -0.0012645576 -439.14476 0 890100 -439.14476 -439.14476 2.6452067e-07 2.073427e-07 2.9411977e-07 2.9209955e-07 -439.14476 0 890200 -439.14476 -439.14476 5.6932454e-09 -7.1235681e-09 -4.7173099e-09 2.8920614e-08 -439.14476 0 890300 -439.14476 -439.14476 -7.7584669e-09 8.7076025e-09 -1.5041378e-08 -1.6941626e-08 -439.14476 0 890350 -439.14476 -439.14476 2.5073753e-10 -9.659197e-10 1.6284954e-09 8.9636851e-11 -439.14476 0 Loop time of 1.17067 on 1 procs for 1031 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.133533024 -439.144763604 -439.144763604 Force two-norm initial, final = 1.86165 3.05645e-12 Force max component initial, final = 1.411 2.00423e-12 Final line search alpha, max atom move = 1 2.00423e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85307 | 0.85307 | 0.85307 | 0.0 | 72.87 Neigh | 0.11232 | 0.11232 | 0.11232 | 0.0 | 9.59 Comm | 0.06139 | 0.06139 | 0.06139 | 0.0 | 5.24 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.03 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.09 Other | | 0.1425 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 243 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 : 890350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890350 -439.21892 -439.21892 -1014.606 -1622.7987 -100.29463 -1320.7246 -439.21892 0 890400 -439.23364 -439.23364 7.0436319 -22.518381 21.587061 22.062216 -439.23364 0 890500 -439.23419 -439.23419 5.7559127 6.132014 6.765764 4.36996 -439.23419 0 890600 -439.23427 -439.23427 3.4420009 14.052605 -6.3973986 2.6707967 -439.23427 0 890700 -439.23429 -439.23429 -2.4584822 -5.676226 2.1318951 -3.8311158 -439.23429 0 890800 -439.23429 -439.23429 -0.0069249868 -0.012869944 -0.012941547 0.0050365299 -439.23429 0 890900 -439.23429 -439.23429 0.0085878953 -0.023030119 0.020560685 0.028233121 -439.23429 0 891000 -439.23429 -439.23429 0.050725201 0.034353363 0.042575289 0.075246952 -439.23429 0 891100 -439.23429 -439.23429 0.0016155748 0.0030542001 0.0054620011 -0.003669477 -439.23429 0 891200 -439.23429 -439.23429 0.00014876121 0.00034648835 0.00026281932 -0.00016302403 -439.23429 0 891300 -439.23429 -439.23429 -5.9297675e-05 -7.6519064e-05 -6.7444575e-05 -3.3929385e-05 -439.23429 0 891400 -439.23429 -439.23429 8.8530229e-07 9.9784551e-07 1.1005837e-06 5.5747771e-07 -439.23429 0 891482 -439.23429 -439.23429 -1.0078126e-07 -1.3132635e-07 -3.252564e-08 -1.3849178e-07 -439.23429 0 Loop time of 0.939548 on 1 procs for 1132 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 = -439.21892226 -439.23428768 -439.23428768 Force two-norm initial, final = 2.61404 2.44217e-10 Force max component initial, final = 1.99789 1.70461e-10 Final line search alpha, max atom move = 1 1.70461e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63831 | 0.63831 | 0.63831 | 0.0 | 67.94 Neigh | 0.12844 | 0.12844 | 0.12844 | 0.0 | 13.67 Comm | 0.055797 | 0.055797 | 0.055797 | 0.0 | 5.94 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.04 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.13 Other | | 0.1154 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 209 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 : 891482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891482 -439.29801 -439.29801 -868.07091 -1474.5746 -8.6937115 -1120.9445 -439.29801 0 891500 -439.30743 -439.30743 -89.330639 -100.05521 -230.94164 63.004939 -439.30743 0 891600 -439.30957 -439.30957 -19.274111 -13.788061 -0.60131883 -43.432955 -439.30957 0 891700 -439.30964 -439.30964 -0.016641898 1.0038955 -0.18274517 -0.87107607 -439.30964 0 891800 -439.30964 -439.30964 0.15177389 0.10010468 0.061450061 0.29376692 -439.30964 0 891900 -439.30964 -439.30964 -0.18567212 -0.33810986 -0.33003362 0.1111271 -439.30964 0 892000 -439.30964 -439.30964 0.041310817 0.033987895 0.081969093 0.0079754628 -439.30964 0 892100 -439.30964 -439.30964 -0.0035454245 -0.0075350049 -0.0012111899 -0.0018900789 -439.30964 0 892200 -439.30964 -439.30964 -0.011521687 -0.019377883 -0.01679793 0.0016107527 -439.30964 0 892300 -439.30964 -439.30964 0.0056958545 0.0017900189 0.00939409 0.0059034547 -439.30964 0 892400 -439.30964 -439.30964 7.6210392e-05 -1.483813e-05 0.00014979866 9.3670643e-05 -439.30964 0 892500 -439.30964 -439.30964 6.755298e-05 0.00016645682 7.5868124e-06 2.8615308e-05 -439.30964 0 892600 -439.30964 -439.30964 -2.9820634e-08 -2.4704824e-08 8.8973613e-08 -1.5373069e-07 -439.30964 0 892637 -439.30964 -439.30964 -1.1356733e-08 -2.1747844e-08 1.7850111e-09 -1.4107367e-08 -439.30964 0 Loop time of 1.17434 on 1 procs for 1155 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 = -439.298007181 -439.309644239 -439.309644239 Force two-norm initial, final = 2.30965 3.82671e-11 Force max component initial, final = 1.81424 2.67682e-11 Final line search alpha, max atom move = 1 2.67682e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9729 | 0.9729 | 0.9729 | 0.0 | 82.85 Neigh | 0.048729 | 0.048729 | 0.048729 | 0.0 | 4.15 Comm | 0.04171 | 0.04171 | 0.04171 | 0.0 | 3.55 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.03 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.11 Other | | 0.1093 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 170 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 : 892637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892637 -439.35274 -439.35274 -577.28926 -1084.1979 115.28485 -762.95473 -439.35274 0 892700 -439.35844 -439.35844 -72.280148 -96.213776 -77.311492 -43.315176 -439.35844 0 892800 -439.35865 -439.35865 -7.7046781 -2.6477888 -13.638721 -6.8275242 -439.35865 0 892900 -439.35865 -439.35865 -0.60462228 0.44885226 -1.2332693 -1.0294498 -439.35865 0 893000 -439.35865 -439.35865 0.26420118 0.25647267 0.25511945 0.28101142 -439.35865 0 893100 -439.35865 -439.35865 -0.13243867 -0.23884132 0.017341816 -0.17581652 -439.35865 0 893200 -439.35865 -439.35865 -0.11725298 -0.080388067 -0.22023464 -0.051136242 -439.35865 0 893300 -439.35865 -439.35865 -0.064566125 -0.044184797 -0.1154724 -0.034041174 -439.35865 0 893400 -439.35865 -439.35865 0.061199846 0.098701567 0.00069505775 0.084202913 -439.35865 0 893500 -439.35865 -439.35865 0.0080885758 0.0044808953 0.012203269 0.0075815629 -439.35865 0 893600 -439.35865 -439.35865 7.1883379e-05 0.00018284872 -3.1114481e-05 6.3915898e-05 -439.35865 0 893700 -439.35865 -439.35865 2.1004295e-05 2.1895563e-05 1.8776833e-05 2.2340488e-05 -439.35865 0 893800 -439.35865 -439.35865 -4.1944353e-08 8.4006273e-09 -5.516047e-08 -7.9073218e-08 -439.35865 0 893900 -439.35865 -439.35865 -1.1718819e-08 -2.352523e-09 -3.3463373e-08 6.5943894e-10 -439.35865 0 894000 -439.35865 -439.35865 8.6624678e-09 2.2980854e-09 7.38359e-09 1.6305728e-08 -439.35865 0 894068 -439.35865 -439.35865 -8.7167465e-10 3.0256943e-10 -1.6927955e-09 -1.2247979e-09 -439.35865 0 Loop time of 0.71961 on 1 procs for 1431 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 = -439.352742589 -439.358654526 -439.358654526 Force two-norm initial, final = 1.65782 2.89209e-12 Force max component initial, final = 1.33326 2.07954e-12 Final line search alpha, max atom move = 1 2.07954e-12 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55752 | 0.55752 | 0.55752 | 0.0 | 77.47 Neigh | 0.038104 | 0.038104 | 0.038104 | 0.0 | 5.30 Comm | 0.029571 | 0.029571 | 0.029571 | 0.0 | 4.11 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.20 Other | | 0.09254 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 123 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 : 894068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894068 -439.37535 -439.37535 -187.69004 -592.17047 273.57414 -244.4738 -439.37535 0 894100 -439.37711 -439.37711 -4.6623557 -5.4238455 -12.789559 4.226337 -439.37711 0 894200 -439.37722 -439.37722 -10.183377 -12.403753 -6.9274831 -11.218893 -439.37722 0 894300 -439.37724 -439.37724 -0.95593965 0.69851717 0.7710128 -4.3373489 -439.37724 0 894400 -439.37725 -439.37725 -0.039073538 0.64537318 -1.6700798 0.90748605 -439.37725 0 894500 -439.37725 -439.37725 0.0031992806 0.099054489 -0.017899309 -0.071557338 -439.37725 0 894600 -439.37725 -439.37725 -0.00038473095 0.00098966136 0.00067365005 -0.0028175043 -439.37725 0 894674 -439.37725 -439.37725 -0.00065475074 -0.00063530422 -0.00029829938 -0.0010306486 -439.37725 0 Loop time of 0.354121 on 1 procs for 606 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 = -439.375353716 -439.377246917 -439.377246917 Force two-norm initial, final = 0.868539 3.89256e-06 Force max component initial, final = 0.727967 1.26695e-06 Final line search alpha, max atom move = 1 1.26695e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25294 | 0.25294 | 0.25294 | 0.0 | 71.43 Neigh | 0.041566 | 0.041566 | 0.041566 | 0.0 | 11.74 Comm | 0.015923 | 0.015923 | 0.015923 | 0.0 | 4.50 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.06 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.19 Other | | 0.04278 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 144 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 : 894674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894674 -439.36767 -439.36767 173.91512 -171.29912 439.06641 253.97808 -439.36767 0 894700 -439.36856 -439.36856 -20.645498 -19.30381 -9.1719068 -33.460777 -439.36856 0 894800 -439.36861 -439.36861 0.18036845 0.1946496 0.9082028 -0.56174705 -439.36861 0 894900 -439.36862 -439.36862 -0.48451534 0.11832826 -0.58191244 -0.98996184 -439.36862 0 895000 -439.36862 -439.36862 -0.00056927259 -0.030536958 0.0014593528 0.027369787 -439.36862 0 895100 -439.36862 -439.36862 -0.026249027 -0.031870677 -0.036512458 -0.010363947 -439.36862 0 895200 -439.36862 -439.36862 -0.091830967 -0.093764097 -0.11777206 -0.063956745 -439.36862 0 895300 -439.36862 -439.36862 -0.0036434493 -0.022946815 0.00092105547 0.011095412 -439.36862 0 895376 -439.36862 -439.36862 -0.0075841973 0.0083170264 -0.004324852 -0.026744766 -439.36862 0 Loop time of 0.362692 on 1 procs for 702 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 = -439.367674436 -439.368621999 -439.368621999 Force two-norm initial, final = 0.667454 4.75696e-05 Force max component initial, final = 0.539699 3.28745e-05 Final line search alpha, max atom move = 1 3.28745e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27671 | 0.27671 | 0.27671 | 0.0 | 76.29 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 7.38 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 4.17 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.08 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.19 Other | | 0.04313 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 95 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 : 895376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895376 -439.33653 -439.33653 369.67244 31.022858 566.33638 511.6581 -439.33653 0 895400 -439.3383 -439.3383 -10.43233 6.6629305 7.0080116 -44.967932 -439.3383 0 895500 -439.33847 -439.33847 3.5595643 3.5919943 3.7632219 3.3234767 -439.33847 0 895600 -439.33848 -439.33848 -2.7310199 -5.1632704 -1.6749509 -1.3548385 -439.33848 0 895700 -439.33848 -439.33848 -0.22074364 -0.16414436 -0.70708813 0.20900156 -439.33848 0 895800 -439.33848 -439.33848 0.055123923 0.070967255 0.0088592977 0.085545215 -439.33848 0 895900 -439.33848 -439.33848 0.021645078 0.034267957 -0.010900028 0.041567305 -439.33848 0 896000 -439.33848 -439.33848 0.0055352971 0.0061610781 0.0088005382 0.001644275 -439.33848 0 896100 -439.33848 -439.33848 0.0063015427 0.0056678113 0.0067273877 0.0065094292 -439.33848 0 896200 -439.33848 -439.33848 3.8718254e-05 7.0314781e-05 -4.9380818e-06 5.0778064e-05 -439.33848 0 896300 -439.33848 -439.33848 6.930291e-09 4.362124e-09 -5.4530574e-09 2.1881806e-08 -439.33848 0 896400 -439.33848 -439.33848 -1.6416856e-08 -3.0015004e-08 -2.0107023e-08 8.7145933e-10 -439.33848 0 896500 -439.33848 -439.33848 -3.9379356e-10 -5.4621146e-10 -7.0144308e-10 6.6273866e-11 -439.33848 0 896523 -439.33848 -439.33848 7.0788025e-11 1.8057491e-09 1.8783206e-09 -3.4717056e-09 -439.33848 0 Loop time of 0.586027 on 1 procs for 1147 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 = -439.336528128 -439.33848272 -439.33848272 Force two-norm initial, final = 0.954372 5.46173e-12 Force max component initial, final = 0.696202 4.26795e-12 Final line search alpha, max atom move = 1 4.26795e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45656 | 0.45656 | 0.45656 | 0.0 | 77.91 Neigh | 0.036436 | 0.036436 | 0.036436 | 0.0 | 6.22 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 3.92 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.05 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.19 Other | | 0.06868 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 896523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896523 -439.288 -439.288 494.69286 129.76009 691.79906 662.51942 -439.288 0 896600 -439.29084 -439.29084 6.8853692 5.7433893 5.9337481 8.9789701 -439.29084 0 896700 -439.29091 -439.29091 -1.8736866 -5.9663849 2.5678614 -2.2225362 -439.29091 0 896800 -439.29092 -439.29092 -0.069749353 -0.44658501 -0.44437578 0.68171273 -439.29092 0 896900 -439.29093 -439.29093 0.0082805381 -0.12250664 0.10594212 0.041406131 -439.29093 0 897000 -439.29093 -439.29093 -0.00049638339 -0.0026343131 -9.7646975e-05 0.0012428099 -439.29093 0 897100 -439.29093 -439.29093 4.7679076e-07 4.8444507e-05 -2.6717922e-05 -2.0296212e-05 -439.29093 0 897200 -439.29093 -439.29093 2.9525796e-06 -4.3218928e-06 9.5558954e-06 3.623736e-06 -439.29093 0 897300 -439.29093 -439.29093 -6.0066978e-10 -3.6841983e-08 2.005331e-08 1.4986663e-08 -439.29093 0 897400 -439.29093 -439.29093 4.7903056e-10 8.260029e-09 2.9112825e-09 -9.7342197e-09 -439.29093 0 897489 -439.29093 -439.29093 -1.3949766e-10 -1.6535601e-09 1.1179895e-08 -9.9448277e-09 -439.29093 0 Loop time of 0.540975 on 1 procs for 966 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 = -439.288000705 -439.290925373 -439.290925373 Force two-norm initial, final = 1.20683 1.91215e-11 Force max component initial, final = 0.850598 1.37448e-11 Final line search alpha, max atom move = 1 1.37448e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41406 | 0.41406 | 0.41406 | 0.0 | 76.54 Neigh | 0.044778 | 0.044778 | 0.044778 | 0.0 | 8.28 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 3.93 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.06 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.17 Other | | 0.05959 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 897489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897489 -439.22633 -439.22633 593.02899 216.15817 798.53563 764.39316 -439.22633 0 897500 -439.22935 -439.22935 -58.239257 -76.234077 -14.856732 -83.626963 -439.22935 0 897600 -439.2301 -439.2301 -44.616293 -56.355624 -36.936444 -40.55681 -439.2301 0 897700 -439.23012 -439.23012 -0.238232 0.11559534 0.055166745 -0.88545809 -439.23012 0 897800 -439.23012 -439.23012 -1.3081365 -1.9214946 -1.1369359 -0.86597895 -439.23012 0 897900 -439.23012 -439.23012 0.039889431 0.229831 -0.055434271 -0.054728436 -439.23012 0 898000 -439.23012 -439.23012 0.11896707 0.11209891 0.14990314 0.094899155 -439.23012 0 898100 -439.23012 -439.23012 0.14507167 0.173033 0.17180805 0.090373946 -439.23012 0 898200 -439.23012 -439.23012 0.015835453 0.010252753 0.024179971 0.013073636 -439.23012 0 898300 -439.23012 -439.23012 0.0037755229 0.0032613053 0.00017891208 0.0078863513 -439.23012 0 898400 -439.23012 -439.23012 0.00067738167 -0.0046344036 0.0017781782 0.0048883704 -439.23012 0 898500 -439.23012 -439.23012 0.00082724905 5.349809e-05 0.00045702583 0.0019712232 -439.23012 0 898600 -439.23012 -439.23012 7.7367262e-07 1.1456408e-06 8.4564706e-07 3.2972998e-07 -439.23012 0 898700 -439.23012 -439.23012 7.612921e-09 -4.1519374e-08 2.9113263e-08 3.5244874e-08 -439.23012 0 898800 -439.23012 -439.23012 -9.2513356e-09 -6.85367e-09 -6.9884273e-10 -2.0201494e-08 -439.23012 0 898900 -439.23012 -439.23012 1.3162504e-09 4.6523721e-09 -4.4188302e-09 3.7152094e-09 -439.23012 0 898933 -439.23012 -439.23012 -3.011591e-09 -7.1081708e-10 -7.2472502e-09 -1.0767059e-09 -439.23012 0 Loop time of 0.702779 on 1 procs for 1444 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 = -439.226329383 -439.230123705 -439.230123705 Force two-norm initial, final = 1.40496 9.53626e-12 Force max component initial, final = 0.982092 8.91263e-12 Final line search alpha, max atom move = 1 8.91263e-12 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55449 | 0.55449 | 0.55449 | 0.0 | 78.90 Neigh | 0.035311 | 0.035311 | 0.035311 | 0.0 | 5.02 Comm | 0.027269 | 0.027269 | 0.027269 | 0.0 | 3.88 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.06 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.19 Other | | 0.084 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 119 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 : 898933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898933 -439.15942 -439.15942 585.98428 208.61945 794.5205 754.81289 -439.15942 0 899000 -439.16318 -439.16318 -51.726996 -46.999334 -37.24048 -70.941172 -439.16318 0 899100 -439.16324 -439.16324 0.57157008 1.3563568 -1.2774303 1.6357837 -439.16324 0 899200 -439.16325 -439.16325 0.19705216 0.1852816 0.07885849 0.32701641 -439.16325 0 899300 -439.16325 -439.16325 0.044272045 0.061360025 0.03474679 0.036709319 -439.16325 0 899400 -439.16325 -439.16325 0.0021955819 0.00076704266 0.0026077963 0.0032119068 -439.16325 0 899500 -439.16325 -439.16325 3.6633811e-06 2.0040656e-05 2.531923e-06 -1.1582436e-05 -439.16325 0 899600 -439.16325 -439.16325 1.323026e-06 1.8831195e-06 1.4326615e-06 6.5329704e-07 -439.16325 0 899700 -439.16325 -439.16325 9.0305192e-09 4.6189999e-09 2.0638323e-08 1.8342347e-09 -439.16325 0 899792 -439.16325 -439.16325 -7.5081461e-10 -1.271401e-09 -5.1023524e-10 -4.7080754e-10 -439.16325 0 Loop time of 0.435007 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 = -439.159424736 -439.163247792 -439.163247792 Force two-norm initial, final = 1.39088 2.11386e-12 Force max component initial, final = 0.977476 1.56505e-12 Final line search alpha, max atom move = 1 1.56505e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3269 | 0.3269 | 0.3269 | 0.0 | 75.15 Neigh | 0.033789 | 0.033789 | 0.033789 | 0.0 | 7.77 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 4.30 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.05 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.18 Other | | 0.05462 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 899792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899792 -439.09803 -439.09803 497.49218 145.15774 694.39849 652.92032 -439.09803 0 899800 -439.10014 -439.10014 132.93228 601.37105 -69.144835 -133.42939 -439.10014 0 899900 -439.10105 -439.10105 9.050307 13.28175 14.342488 -0.47331708 -439.10105 0 900000 -439.10111 -439.10111 -0.28863799 -0.50536199 -0.031985527 -0.32856646 -439.10111 0 900100 -439.10111 -439.10111 0.23541924 0.26484589 -0.2458277 0.68723952 -439.10111 0 900200 -439.10111 -439.10111 0.16219413 0.26224867 0.08174984 0.14258388 -439.10111 0 900300 -439.10111 -439.10111 0.002667221 0.00366098 0.0027586286 0.0015820544 -439.10111 0 900400 -439.10111 -439.10111 0.0012486692 -0.00044482687 -0.00074498271 0.0049358173 -439.10111 0 900500 -439.10111 -439.10111 4.5865058e-05 -0.00027495041 0.00061083138 -0.00019828579 -439.10111 0 900600 -439.10111 -439.10111 1.4310325e-05 1.4406087e-05 1.218009e-05 1.6344796e-05 -439.10111 0 900642 -439.10111 -439.10111 2.7430727e-07 3.3769471e-07 3.0427264e-07 1.8095445e-07 -439.10111 0 Loop time of 0.403687 on 1 procs for 850 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 = -439.09803476 -439.101108308 -439.101108308 Force two-norm initial, final = 1.20147 6.10004e-10 Force max component initial, final = 0.854604 4.15824e-10 Final line search alpha, max atom move = 1 4.15824e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30236 | 0.30236 | 0.30236 | 0.0 | 74.90 Neigh | 0.03468 | 0.03468 | 0.03468 | 0.0 | 8.59 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 4.21 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.05 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.19 Other | | 0.04865 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 150 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 : 900642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900642 -439.05316 -439.05316 412.4391 128.87657 575.28761 533.15311 -439.05316 0 900700 -439.05525 -439.05525 6.4319392 16.942188 5.1742389 -2.8206097 -439.05525 0 900800 -439.05534 -439.05534 5.46164 1.9382016 3.4543881 10.99233 -439.05534 0 900900 -439.05535 -439.05535 1.6314733 2.1185866 2.4826107 0.29322258 -439.05535 0 901000 -439.05535 -439.05535 0.010373984 -0.5483494 0.4862127 0.093258652 -439.05535 0 901024 -439.05535 -439.05535 0.049292962 0.040053402 0.041625657 0.066199826 -439.05535 0 Loop time of 0.278844 on 1 procs for 382 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 = -439.053162914 -439.055346245 -439.055346245 Force two-norm initial, final = 0.989896 0.000116354 Force max component initial, final = 0.708256 8.15139e-05 Final line search alpha, max atom move = 1 8.15139e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19904 | 0.19904 | 0.19904 | 0.0 | 71.38 Neigh | 0.030646 | 0.030646 | 0.030646 | 0.0 | 10.99 Comm | 0.0095055 | 0.0095055 | 0.0095055 | 0.0 | 3.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.13 Other | | 0.03921 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 119 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 : 901024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901024 -439.03069 -439.03069 276.7199 106.80786 362.23934 361.11251 -439.03069 0 901100 -439.03175 -439.03175 -2.3447207 -0.5754707 -1.4297261 -5.0289653 -439.03175 0 901200 -439.03177 -439.03177 -1.2327355 -4.7073674 2.2788643 -1.2697033 -439.03177 0 901300 -439.03178 -439.03178 0.61855671 0.64362416 0.5099676 0.70207835 -439.03178 0 901400 -439.03178 -439.03178 0.03140326 0.070067876 0.12957301 -0.10543111 -439.03178 0 901500 -439.03178 -439.03178 0.0061360124 0.0068317893 -0.022540843 0.034117091 -439.03178 0 901550 -439.03178 -439.03178 0.029126274 0.036671385 0.018534942 0.032172493 -439.03178 0 Loop time of 0.26822 on 1 procs for 526 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 = -439.030685957 -439.031776003 -439.031776003 Force two-norm initial, final = 0.651414 6.44302e-05 Force max component initial, final = 0.446103 4.51731e-05 Final line search alpha, max atom move = 1 4.51731e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19151 | 0.19151 | 0.19151 | 0.0 | 71.40 Neigh | 0.032293 | 0.032293 | 0.032293 | 0.0 | 12.04 Comm | 0.011946 | 0.011946 | 0.011946 | 0.0 | 4.45 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.05 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.18 Other | | 0.03185 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 901550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901550 -439.03003 -439.03003 37.273384 1.5473493 10.976235 99.296567 -439.03003 0 901600 -439.03033 -439.03033 15.254121 29.034683 10.88388 5.8438005 -439.03033 0 901700 -439.03035 -439.03035 2.8779438 4.1654284 3.1912989 1.2771039 -439.03035 0 901800 -439.03036 -439.03036 2.907035 4.0849541 1.9700264 2.6661245 -439.03036 0 901900 -439.03036 -439.03036 -0.39215208 -0.32610832 -0.49350728 -0.35684064 -439.03036 0 902000 -439.03036 -439.03036 -0.038661396 -0.083068509 0.017123856 -0.050039534 -439.03036 0 902100 -439.03036 -439.03036 -0.050863119 -0.025988147 -0.062607083 -0.063994128 -439.03036 0 902200 -439.03036 -439.03036 -0.0073405489 -0.0086358259 0.00039378551 -0.013779606 -439.03036 0 902300 -439.03036 -439.03036 0.00060169672 0.001519906 -0.0015791009 0.0018642851 -439.03036 0 902325 -439.03036 -439.03036 -0.00010787573 -0.00011767852 -0.00010404086 -0.00010190782 -439.03036 0 Loop time of 0.428408 on 1 procs for 775 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 = -439.030034701 -439.03035795 -439.03035795 Force two-norm initial, final = 0.134807 2.31428e-07 Force max component initial, final = 0.122311 1.44958e-07 Final line search alpha, max atom move = 1 1.44958e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31856 | 0.31856 | 0.31856 | 0.0 | 74.36 Neigh | 0.028404 | 0.028404 | 0.028404 | 0.0 | 6.63 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 3.95 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.06 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.19 Other | | 0.06344 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 102 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 : 902325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902325 -439.04995 -439.04995 -198.67927 -109.15366 -334.24376 -152.64039 -439.04995 0 902400 -439.05052 -439.05052 7.1034138 3.9725651 17.548067 -0.21039096 -439.05052 0 902500 -439.05052 -439.05052 -4.3842483 -1.8695114 -3.0721973 -8.2110361 -439.05052 0 902600 -439.05053 -439.05053 1.3410609 0.86562005 1.4827575 1.6748052 -439.05053 0 902700 -439.05053 -439.05053 -0.10262946 -0.080860555 -0.25575535 0.028727532 -439.05053 0 902800 -439.05053 -439.05053 -0.029266415 -0.065212782 0.00015870894 -0.022745171 -439.05053 0 902836 -439.05053 -439.05053 -0.013631069 -0.0103768 -0.017086729 -0.013429677 -439.05053 0 Loop time of 0.272698 on 1 procs for 511 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 = -439.04994631 -439.050527765 -439.050527765 Force two-norm initial, final = 0.478755 4.32702e-05 Force max component initial, final = 0.411725 2.10487e-05 Final line search alpha, max atom move = 1 2.10487e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20557 | 0.20557 | 0.20557 | 0.0 | 75.38 Neigh | 0.023059 | 0.023059 | 0.023059 | 0.0 | 8.46 Comm | 0.011614 | 0.011614 | 0.011614 | 0.0 | 4.26 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.05 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.19 Other | | 0.0318 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 902836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902836 -439.09011 -439.09011 -359.46143 -171.59834 -574.28286 -332.50309 -439.09011 0 902900 -439.09159 -439.09159 -8.7549046 -62.67558 2.4621837 33.948682 -439.09159 0 903000 -439.09162 -439.09162 -0.47654437 -1.096418 -2.0072819 1.6740668 -439.09162 0 903100 -439.09163 -439.09163 0.57557318 0.5662087 0.58399812 0.57651272 -439.09163 0 903200 -439.09163 -439.09163 0.020077308 0.02030133 0.021688951 0.018241643 -439.09163 0 903300 -439.09163 -439.09163 8.2378114e-05 3.7356231e-05 1.882084e-05 0.00019095727 -439.09163 0 903400 -439.09163 -439.09163 2.1713644e-07 9.9166596e-07 -2.9411375e-07 -4.6142901e-08 -439.09163 0 903500 -439.09163 -439.09163 5.5111877e-08 1.7870609e-07 1.414525e-07 -1.5482296e-07 -439.09163 0 903600 -439.09163 -439.09163 -5.013022e-09 -1.2734373e-08 6.7286445e-09 -9.0333376e-09 -439.09163 0 903700 -439.09163 -439.09163 -1.066457e-09 2.2428817e-09 -2.6681296e-09 -2.7741232e-09 -439.09163 0 903776 -439.09163 -439.09163 3.3581656e-09 6.5719835e-09 9.247049e-10 2.5778085e-09 -439.09163 0 Loop time of 0.518237 on 1 procs for 940 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 = -439.090108613 -439.091627952 -439.091627952 Force two-norm initial, final = 0.854436 8.86551e-12 Force max component initial, final = 0.707293 8.0913e-12 Final line search alpha, max atom move = 1 8.0913e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41122 | 0.41122 | 0.41122 | 0.0 | 79.35 Neigh | 0.026908 | 0.026908 | 0.026908 | 0.0 | 5.19 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 3.83 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.05 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.19 Other | | 0.05902 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 903776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903776 -439.14537 -439.14537 -473.3986 -229.813 -726.74588 -463.63692 -439.14537 0 903800 -439.14754 -439.14754 -75.839335 4.7826586 -127.78056 -104.5201 -439.14754 0 903900 -439.14773 -439.14773 -1.2424839 -1.9224131 -2.771811 0.96677227 -439.14773 0 904000 -439.14774 -439.14774 -0.13921949 3.2142422 -1.3223801 -2.3095205 -439.14774 0 904100 -439.14774 -439.14774 -0.081667015 0.21053639 -0.068581717 -0.38695572 -439.14774 0 904200 -439.14774 -439.14774 -0.01853477 0.057169736 -0.086715033 -0.026059014 -439.14774 0 904216 -439.14774 -439.14774 -0.0015263501 0.0026923336 -0.0011963842 -0.0060749997 -439.14774 0 Loop time of 0.221406 on 1 procs for 440 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 = -439.145373605 -439.147738154 -439.147738154 Force two-norm initial, final = 1.11217 1.11627e-05 Force max component initial, final = 0.89483 7.47763e-06 Final line search alpha, max atom move = 1 7.47763e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15513 | 0.15513 | 0.15513 | 0.0 | 70.07 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 14.41 Comm | 0.0096831 | 0.0096831 | 0.0096831 | 0.0 | 4.37 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.16 Other | | 0.02423 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 116 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 : 904216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904216 -439.20448 -439.20448 -539.00819 -278.60519 -798.73214 -539.68723 -439.20448 0 904300 -439.20732 -439.20732 -2.2349844 -4.0238312 -2.9046895 0.22356752 -439.20732 0 904400 -439.20733 -439.20733 1.213066 0.5859859 2.2973757 0.75583637 -439.20733 0 904500 -439.20734 -439.20734 0.017249015 -0.080791051 -0.01046433 0.14300243 -439.20734 0 904600 -439.20734 -439.20734 0.040394009 -0.01476233 0.059732665 0.076211692 -439.20734 0 904700 -439.20734 -439.20734 0.10073925 0.1358314 0.026290274 0.14009607 -439.20734 0 904797 -439.20734 -439.20734 -0.0079664996 -0.014667385 -0.0035995231 -0.0056325906 -439.20734 0 Loop time of 0.305218 on 1 procs for 581 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 = -439.20448294 -439.207335308 -439.207335308 Force two-norm initial, final = 1.25095 2.29924e-05 Force max component initial, final = 0.983162 1.8046e-05 Final line search alpha, max atom move = 1 1.8046e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23305 | 0.23305 | 0.23305 | 0.0 | 76.36 Neigh | 0.023769 | 0.023769 | 0.023769 | 0.0 | 7.79 Comm | 0.011953 | 0.011953 | 0.011953 | 0.0 | 3.92 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.05 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.18 Other | | 0.03575 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 904797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904797 -439.25768 -439.25768 -513.23629 -248.72677 -761.69886 -529.28323 -439.25768 0 904800 -439.25795 -439.25795 106.37139 76.566755 129.52701 113.02041 -439.25795 0 904900 -439.2603 -439.2603 -7.1029851 -6.0022103 -2.9509442 -12.355801 -439.2603 0 905000 -439.26032 -439.26032 -0.18946934 -0.031624655 0.62587571 -1.1626591 -439.26032 0 905100 -439.26032 -439.26032 -0.040608919 -0.13941396 0.013761156 0.0038260503 -439.26032 0 905200 -439.26032 -439.26032 0.029307669 0.040598904 0.024548322 0.02277578 -439.26032 0 905300 -439.26032 -439.26032 0.0069372216 0.0006502065 0.00095901488 0.019202443 -439.26032 0 905400 -439.26032 -439.26032 -0.0010465872 0.0014047811 -0.0006865033 -0.0038580394 -439.26032 0 905500 -439.26032 -439.26032 -6.7744879e-06 0.0019191614 0.0020937043 -0.0040331891 -439.26032 0 905600 -439.26032 -439.26032 3.3413535e-07 1.0685786e-05 -9.0354403e-06 -6.4793962e-07 -439.26032 0 905700 -439.26032 -439.26032 -5.0719929e-07 -1.4917578e-06 3.3919668e-07 -3.6903677e-07 -439.26032 0 905800 -439.26032 -439.26032 1.67615e-08 4.0599504e-09 9.5253089e-09 3.669924e-08 -439.26032 0 905900 -439.26032 -439.26032 -4.0967592e-08 -1.3178281e-07 -1.0990963e-08 1.9870997e-08 -439.26032 0 906000 -439.26032 -439.26032 3.7428867e-10 1.1368598e-09 -6.7694497e-10 6.6295119e-10 -439.26032 0 906013 -439.26032 -439.26032 -1.516524e-09 -2.8300768e-09 -1.3036372e-09 -4.1585788e-10 -439.26032 0 Loop time of 0.671055 on 1 procs for 1216 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.257684092 -439.26031637 -439.26031637 Force two-norm initial, final = 1.19749 5.03551e-12 Force max component initial, final = 0.937278 3.48091e-12 Final line search alpha, max atom move = 1 3.48091e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51067 | 0.51067 | 0.51067 | 0.0 | 76.10 Neigh | 0.046789 | 0.046789 | 0.046789 | 0.0 | 6.97 Comm | 0.037209 | 0.037209 | 0.037209 | 0.0 | 5.54 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.05 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.17 Other | | 0.07488 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 118 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 : 906013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906013 -439.29873 -439.29873 -402.19732 -137.11677 -630.40886 -439.06632 -439.29873 0 906100 -439.30054 -439.30054 13.304583 12.034305 1.9877481 25.891696 -439.30054 0 906200 -439.30055 -439.30055 -0.49158893 -0.97045862 -0.3344688 -0.16983938 -439.30055 0 906300 -439.30055 -439.30055 0.065604263 0.38153356 -0.75243127 0.56771051 -439.30055 0 906400 -439.30055 -439.30055 0.015715799 -0.027390048 0.07202728 0.0025101657 -439.30055 0 906500 -439.30055 -439.30055 0.026389517 0.0015913108 0.017712425 0.059864814 -439.30055 0 906600 -439.30055 -439.30055 0.0049567435 -0.0011078103 0.0058757998 0.010102241 -439.30055 0 906700 -439.30055 -439.30055 0.0094167662 0.0073971634 0.013186893 0.0076662425 -439.30055 0 906778 -439.30055 -439.30055 0.00088271675 0.00089630315 0.00092230867 0.00082953842 -439.30055 0 Loop time of 0.439604 on 1 procs for 765 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 = -439.298730519 -439.30055163 -439.30055163 Force two-norm initial, final = 0.973463 1.88377e-06 Force max component initial, final = 0.775501 1.1348e-06 Final line search alpha, max atom move = 1 1.1348e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3306 | 0.3306 | 0.3306 | 0.0 | 75.20 Neigh | 0.020315 | 0.020315 | 0.020315 | 0.0 | 4.62 Comm | 0.02904 | 0.02904 | 0.02904 | 0.0 | 6.61 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.05 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.16 Other | | 0.0587 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 906778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906778 -439.32368 -439.32368 -291.63964 -36.600487 -502.43904 -335.87938 -439.32368 0 906800 -439.32475 -439.32475 -30.314606 -15.766644 -71.216667 -3.9605077 -439.32475 0 906900 -439.32479 -439.32479 0.16950641 -0.70099867 0.3414448 0.8680731 -439.32479 0 907000 -439.32479 -439.32479 0.29489988 -0.043292562 0.82539842 0.1025938 -439.32479 0 907100 -439.32479 -439.32479 -0.0069191864 -0.0084161719 0.013742493 -0.026083881 -439.32479 0 907200 -439.32479 -439.32479 0.054854227 0.071674136 0.039063766 0.05382478 -439.32479 0 907300 -439.32479 -439.32479 -0.0080522977 -0.0062655856 -0.010414839 -0.0074764689 -439.32479 0 907400 -439.32479 -439.32479 0.0014501224 0.0022323022 0.00099223069 0.0011258345 -439.32479 0 907500 -439.32479 -439.32479 -1.5193361e-05 -0.00019573806 -0.00027152509 0.00042168307 -439.32479 0 907600 -439.32479 -439.32479 6.6389998e-08 1.2726234e-06 -4.8476391e-07 -5.8868948e-07 -439.32479 0 907698 -439.32479 -439.32479 4.1341202e-09 5.3867841e-09 2.77752e-09 4.2380565e-09 -439.32479 0 Loop time of 0.577168 on 1 procs for 920 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 = -439.323681727 -439.324788836 -439.324788836 Force two-norm initial, final = 0.754759 1.02785e-11 Force max component initial, final = 0.617944 6.62266e-12 Final line search alpha, max atom move = 1 6.62266e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46472 | 0.46472 | 0.46472 | 0.0 | 80.52 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 3.63 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 3.06 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.04 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.16 Other | | 0.07272 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 66 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 : 907698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907698 -439.33048 -439.33048 -138.07108 145.16739 -381.15838 -178.22225 -439.33048 0 907700 -439.3306 -439.3306 -119.32086 -98.443738 -140.26914 -119.24969 -439.3306 0 907800 -439.33097 -439.33097 -2.6848279 -6.6581332 0.94992933 -2.3462799 -439.33097 0 907900 -439.33097 -439.33097 -0.79183495 0.064942177 -1.4353682 -1.0050788 -439.33097 0 908000 -439.33097 -439.33097 -0.037048398 -0.16497242 -0.044096903 0.097924126 -439.33097 0 908100 -439.33097 -439.33097 -0.013441987 -0.012413253 -0.016743702 -0.011169007 -439.33097 0 908200 -439.33097 -439.33097 -0.00011509153 -0.0019396904 -0.0015119126 0.0031063284 -439.33097 0 908300 -439.33097 -439.33097 0.0027537219 -0.00028575944 0.0035218639 0.0050250613 -439.33097 0 908400 -439.33097 -439.33097 0.0016360524 0.0022337721 0.0012236144 0.0014507708 -439.33097 0 908500 -439.33097 -439.33097 -8.7013477e-07 -2.4227633e-06 5.7265863e-07 -7.6029968e-07 -439.33097 0 908600 -439.33097 -439.33097 -2.8022485e-08 -1.1719871e-07 5.0577524e-08 -1.7446264e-08 -439.33097 0 908700 -439.33097 -439.33097 -5.5157974e-09 -4.4207117e-09 -4.2614709e-09 -7.8652096e-09 -439.33097 0 908759 -439.33097 -439.33097 -3.6484076e-10 -6.137048e-10 -1.0068474e-09 5.2602992e-10 -439.33097 0 Loop time of 0.457499 on 1 procs for 1061 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 = -439.330476287 -439.330972909 -439.330972909 Force two-norm initial, final = 0.552478 1.87036e-12 Force max component initial, final = 0.46871 1.23848e-12 Final line search alpha, max atom move = 1 1.23848e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37109 | 0.37109 | 0.37109 | 0.0 | 81.11 Neigh | 0.0099709 | 0.0099709 | 0.0099709 | 0.0 | 2.18 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 3.86 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.05 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.20 Other | | 0.05766 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 46 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 : 908759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908759 -439.31585 -439.31585 159.77781 548.36877 -244.65986 175.62452 -439.31585 0 908800 -439.31691 -439.31691 3.3642816 25.813925 -4.3780598 -11.343021 -439.31691 0 908900 -439.31693 -439.31693 -4.9262683 -7.6226132 -3.3409172 -3.8152746 -439.31693 0 909000 -439.31693 -439.31693 0.98351131 0.6390077 1.3982848 0.91324147 -439.31693 0 909100 -439.31694 -439.31694 1.1235683 -0.78079102 1.6056586 2.5458375 -439.31694 0 909200 -439.31694 -439.31694 0.099849484 0.058664579 0.095811827 0.14507205 -439.31694 0 909300 -439.31694 -439.31694 0.046046561 0.071547426 0.054460589 0.012131668 -439.31694 0 909319 -439.31694 -439.31694 -0.011305269 -0.0226962 -0.0044638324 -0.0067557759 -439.31694 0 Loop time of 0.360392 on 1 procs for 560 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 = -439.315847096 -439.316937174 -439.316937174 Force two-norm initial, final = 0.778255 4.80433e-05 Force max component initial, final = 0.674278 2.78942e-05 Final line search alpha, max atom move = 1 2.78942e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29485 | 0.29485 | 0.29485 | 0.0 | 81.81 Neigh | 0.015885 | 0.015885 | 0.015885 | 0.0 | 4.41 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 4.61 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.15 Other | | 0.03235 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 909319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909319 -439.27484 -439.27484 537.59098 1066.0368 -111.12411 657.86029 -439.27484 0 909400 -439.27911 -439.27911 -2.5660848 -0.3515786 -6.0768555 -1.2698204 -439.27911 0 909500 -439.27914 -439.27914 2.6312369 1.8104303 2.2976909 3.7855896 -439.27914 0 909600 -439.27915 -439.27915 -0.29719611 0.33644676 -1.0646646 -0.16337047 -439.27915 0 909700 -439.27915 -439.27915 -0.063709078 -0.43922888 0.22060996 0.027491693 -439.27915 0 909800 -439.27915 -439.27915 -0.0079224486 -0.0016551015 -0.0067077747 -0.01540447 -439.27915 0 909900 -439.27915 -439.27915 -4.119174e-06 -8.5086752e-05 -1.9692377e-05 9.2421607e-05 -439.27915 0 910000 -439.27915 -439.27915 1.2261289e-05 1.9296722e-05 5.8000029e-06 1.1687143e-05 -439.27915 0 910100 -439.27915 -439.27915 6.2130678e-10 -3.3970047e-08 5.0712045e-09 3.0762763e-08 -439.27915 0 910107 -439.27915 -439.27915 -1.5133157e-09 -6.7658132e-09 -7.0423399e-10 2.9301e-09 -439.27915 0 Loop time of 0.386168 on 1 procs for 788 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 = -439.274842865 -439.279154086 -439.279154086 Force two-norm initial, final = 1.56795 1.09277e-11 Force max component initial, final = 1.3109 8.3152e-12 Final line search alpha, max atom move = 1 8.3152e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28837 | 0.28837 | 0.28837 | 0.0 | 74.68 Neigh | 0.035089 | 0.035089 | 0.035089 | 0.0 | 9.09 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 4.27 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.06 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.20 Other | | 0.04522 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 147 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 : 910107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910107 -439.20723 -439.20723 861.55195 1486.3714 5.8206752 1092.4638 -439.20723 0 910200 -439.21671 -439.21671 -3.1285709 -1.3853995 -0.13063757 -7.8696757 -439.21671 0 910300 -439.2168 -439.2168 -5.3073086 -2.0005196 -10.786528 -3.1348784 -439.2168 0 910400 -439.21682 -439.21682 -5.0840579 -7.6252462 -1.369481 -6.2574464 -439.21682 0 910500 -439.21682 -439.21682 3.5078733 0.80584659 5.6038195 4.1139537 -439.21682 0 910600 -439.21682 -439.21682 0.086507811 0.069726118 0.30310515 -0.11330784 -439.21682 0 910700 -439.21682 -439.21682 0.13744403 0.084939733 0.16161095 0.16578142 -439.21682 0 910800 -439.21682 -439.21682 0.059989432 0.070256381 0.077687558 0.032024357 -439.21682 0 910900 -439.21682 -439.21682 -0.17320658 -0.23431915 -0.12593064 -0.15936994 -439.21682 0 911000 -439.21682 -439.21682 -0.0078070785 0.011682659 -0.024940161 -0.010163734 -439.21682 0 911100 -439.21682 -439.21682 -0.0045552321 -9.7208382e-05 -0.010719949 -0.0028485384 -439.21682 0 911172 -439.21682 -439.21682 -0.0040867832 -0.0026073175 0.0054218404 -0.015074873 -439.21682 0 Loop time of 0.653743 on 1 procs for 1065 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 = -439.207233807 -439.216821024 -439.216821024 Force two-norm initial, final = 2.30328 2.72687e-05 Force max component initial, final = 1.82826 1.855e-05 Final line search alpha, max atom move = 1 1.855e-05 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51517 | 0.51517 | 0.51517 | 0.0 | 78.80 Neigh | 0.04207 | 0.04207 | 0.04207 | 0.0 | 6.44 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 5.66 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.04 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.15 Other | | 0.05833 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 169 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 : 911172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911172 -439.12441 -439.12441 1011.723 1604.1605 91.073221 1339.9352 -439.12441 0 911200 -439.13724 -439.13724 11.078357 15.8003 25.163507 -7.7287358 -439.13724 0 911300 -439.13778 -439.13778 26.60183 4.0174438 46.782007 29.00604 -439.13778 0 911400 -439.13782 -439.13782 1.2115261 1.1028698 -2.014745 4.5464535 -439.13782 0 911500 -439.13783 -439.13783 -0.45712841 0.19452271 -0.53890138 -1.0270066 -439.13783 0 911600 -439.13783 -439.13783 0.044174316 0.056463256 0.090716497 -0.014656805 -439.13783 0 911700 -439.13783 -439.13783 -0.0021491185 0.022129844 -0.056546857 0.027969657 -439.13783 0 911800 -439.13783 -439.13783 -0.24573359 -0.15050415 -0.32364922 -0.2630474 -439.13783 0 911900 -439.13783 -439.13783 -0.52676002 0.11403114 -0.34630879 -1.3480024 -439.13783 0 912000 -439.13783 -439.13783 -0.0072062032 -0.0088876449 -0.0042661438 -0.008464821 -439.13783 0 912084 -439.13783 -439.13783 6.4130292e-06 3.1606065e-05 -3.9390271e-06 -8.4279503e-06 -439.13783 0 Loop time of 0.702406 on 1 procs for 912 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 = -439.12441169 -439.137827442 -439.137827442 Force two-norm initial, final = 2.61639 4.55599e-08 Force max component initial, final = 1.97402 3.88736e-08 Final line search alpha, max atom move = 1 3.88736e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48177 | 0.48177 | 0.48177 | 0.0 | 68.59 Neigh | 0.084694 | 0.084694 | 0.084694 | 0.0 | 12.06 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 3.81 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.04 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.12 Other | | 0.108 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 178 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 : 912084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912084 -439.03766 -439.03766 732.53945 914.50417 110.28848 1172.8257 -439.03766 0 912100 -439.04678 -439.04678 -453.05272 -433.38408 -678.66336 -247.11073 -439.04678 0 912200 -439.0477 -439.0477 -10.906889 -14.841541 -10.251477 -7.6276496 -439.0477 0 912300 -439.04772 -439.04772 -0.91208269 0.53709756 -3.056058 -0.2172876 -439.04772 0 912400 -439.04773 -439.04773 -0.64513466 0.030804757 -2.0437661 0.077557331 -439.04773 0 912500 -439.04773 -439.04773 0.62391142 0.79892983 -0.06785132 1.1406557 -439.04773 0 912600 -439.04773 -439.04773 0.098528273 0.12651142 -0.014514813 0.18358821 -439.04773 0 912700 -439.04773 -439.04773 0.28614798 0.47359055 -0.072961802 0.4578152 -439.04773 0 912800 -439.04773 -439.04773 0.037120885 0.054586541 0.0454134 0.011362714 -439.04773 0 912900 -439.04773 -439.04773 0.012985482 -0.0070301228 0.04448266 0.0015039084 -439.04773 0 913000 -439.04773 -439.04773 0.013221941 0.041131305 -0.011234951 0.0097694696 -439.04773 0 913095 -439.04773 -439.04773 -0.0039359505 0.00073800803 -0.0077786544 -0.004767205 -439.04773 0 Loop time of 0.614881 on 1 procs for 1011 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 = -439.037655884 -439.047726303 -439.047726303 Force two-norm initial, final = 1.87992 1.17029e-05 Force max component initial, final = 1.44406 9.58483e-06 Final line search alpha, max atom move = 1 9.58483e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41791 | 0.41791 | 0.41791 | 0.0 | 67.97 Neigh | 0.12265 | 0.12265 | 0.12265 | 0.0 | 19.95 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 3.01 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.04 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.16 Other | | 0.05457 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 133 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 : 913095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913095 -438.9369 -438.9369 133.00031 -372.53486 60.135737 711.40006 -438.9369 0 913100 -438.93751 -438.93751 179.65913 123.48603 -147.57027 563.06163 -438.93751 0 913200 -438.9408 -438.9408 -6.2392878 -6.0779159 -24.686213 12.046265 -438.9408 0 913300 -438.94083 -438.94083 -1.1492124 -1.4700996 -2.4289087 0.45137125 -438.94083 0 913400 -438.94084 -438.94084 5.4452193 9.1888429 0.63054345 6.5162715 -438.94084 0 913500 -438.94084 -438.94084 -0.24360677 0.15030768 -0.33742221 -0.54370578 -438.94084 0 913600 -438.94084 -438.94084 -0.0203456 -0.02125463 -0.022304828 -0.01747734 -438.94084 0 913700 -438.94084 -438.94084 -0.012960378 -0.010755523 -0.0087314995 -0.019394112 -438.94084 0 913800 -438.94084 -438.94084 -0.047172862 -0.051500978 -0.045054868 -0.044962739 -438.94084 0 913832 -438.94084 -438.94084 -0.0066588824 -0.0083891061 -0.0095145502 -0.0020729909 -438.94084 0 Loop time of 0.713484 on 1 procs for 737 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 = -438.936900496 -438.940842078 -438.940842078 Force two-norm initial, final = 1.02106 1.6367e-05 Force max component initial, final = 0.876316 1.1719e-05 Final line search alpha, max atom move = 1 1.1719e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5144 | 0.5144 | 0.5144 | 0.0 | 72.10 Neigh | 0.094313 | 0.094313 | 0.094313 | 0.0 | 13.22 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 2.62 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.04 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.08 Other | | 0.08519 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 913832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913832 -438.81792 -438.81792 -258.22872 -1208.3931 -8.5236296 442.2306 -438.81792 0 913900 -438.81976 -438.81976 0.28303729 1.7679571 -3.5904007 2.6715554 -438.81976 0 914000 -438.81978 -438.81978 -14.811322 -14.051362 -21.078728 -9.3038749 -438.81978 0 914100 -438.81978 -438.81978 -0.05719008 -0.27915596 0.67991541 -0.5723297 -438.81978 0 914200 -438.81978 -438.81978 -0.023940113 -0.035192384 -0.00012707253 -0.036500882 -438.81978 0 914300 -438.81978 -438.81978 -0.010962975 -0.017347855 -0.023287552 0.0077464813 -438.81978 0 914400 -438.81978 -438.81978 -0.037549158 -0.047294108 -0.065723414 0.00037004862 -438.81978 0 914500 -438.81978 -438.81978 -0.010691196 -0.013912112 0.012015357 -0.030176834 -438.81978 0 914600 -438.81978 -438.81978 0.0064520003 0.0042598631 0.0081426869 0.0069534508 -438.81978 0 914700 -438.81978 -438.81978 4.4877578e-05 4.1422918e-05 6.1148019e-05 3.2061797e-05 -438.81978 0 914793 -438.81978 -438.81978 -5.0920947e-07 1.4903018e-07 3.090351e-07 -1.9856937e-06 -438.81978 0 Loop time of 0.451286 on 1 procs for 961 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 = -438.817921478 -438.819783757 -438.819783757 Force two-norm initial, final = 1.58919 3.08097e-09 Force max component initial, final = 1.48863 2.4444e-09 Final line search alpha, max atom move = 1 2.4444e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35198 | 0.35198 | 0.35198 | 0.0 | 77.99 Neigh | 0.024855 | 0.024855 | 0.024855 | 0.0 | 5.51 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 4.05 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.06 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.19 Other | | 0.05504 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 98 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 : 914793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914793 -438.6982 -438.6982 -195.11926 -1132.8771 -18.811294 566.33057 -438.6982 0 914800 -438.69973 -438.69973 -797.81512 -556.03627 -1010.9043 -826.50475 -438.69973 0 914900 -438.70054 -438.70054 -14.490134 -19.669055 -21.589503 -2.211845 -438.70054 0 915000 -438.70057 -438.70057 0.3716899 -0.085784781 2.3216857 -1.1208312 -438.70057 0 915100 -438.70057 -438.70057 0.46542607 0.54328917 0.43577514 0.4172139 -438.70057 0 915200 -438.70057 -438.70057 -0.065346454 -0.093908087 -0.057866891 -0.044264382 -438.70057 0 915300 -438.70057 -438.70057 -0.098523527 -0.095544782 -0.083126565 -0.11689923 -438.70057 0 915400 -438.70057 -438.70057 -0.088486075 -0.055131092 -0.13644679 -0.073880348 -438.70057 0 915500 -438.70057 -438.70057 0.075703026 0.075897075 0.073498571 0.077713431 -438.70057 0 915600 -438.70057 -438.70057 -0.0088299121 -0.0076192342 -0.011094523 -0.0077759789 -438.70057 0 915700 -438.70057 -438.70057 -0.00018891463 -0.00026029694 -0.00030804373 1.5967648e-06 -438.70057 0 915800 -438.70057 -438.70057 -1.6555231e-05 -1.2276411e-05 -0.0001628411 0.00012545182 -438.70057 0 915900 -438.70057 -438.70057 -4.325439e-09 1.2985311e-06 -8.0969257e-07 -5.0181485e-07 -438.70057 0 915987 -438.70057 -438.70057 1.102443e-08 5.6043649e-09 3.0832724e-09 2.4385654e-08 -438.70057 0 Loop time of 0.686173 on 1 procs for 1194 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 = -438.69819693 -438.700569286 -438.700569286 Force two-norm initial, final = 1.56747 3.12368e-11 Force max component initial, final = 1.39537 3.00147e-11 Final line search alpha, max atom move = 1 3.00147e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50177 | 0.50177 | 0.50177 | 0.0 | 73.13 Neigh | 0.041173 | 0.041173 | 0.041173 | 0.0 | 6.00 Comm | 0.024286 | 0.024286 | 0.024286 | 0.0 | 3.54 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.06 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.17 Other | | 0.1174 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 915987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915987 -438.69333 -438.69333 11.507346 -18.304817 -15.537803 68.364658 -438.69333 0 916000 -438.69335 -438.69335 -11.640396 -20.709485 -3.9967033 -10.215 -438.69335 0 916100 -438.69336 -438.69336 0.025154974 0.20040059 -0.083075276 -0.041860392 -438.69336 0 916200 -438.69336 -438.69336 -0.0057716661 -0.00092353722 0.021960045 -0.038351506 -438.69336 0 916300 -438.69336 -438.69336 -0.0057159039 0.0275683 -0.020118945 -0.024597067 -438.69336 0 916342 -438.69336 -438.69336 0.03639972 0.033896515 0.037520742 0.037781902 -438.69336 0 Loop time of 0.175191 on 1 procs for 355 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 = -438.693329558 -438.693355208 -438.693355208 Force two-norm initial, final = 0.0913461 8.94005e-05 Force max component initial, final = 0.0841951 4.65293e-05 Final line search alpha, max atom move = 1 4.65293e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13825 | 0.13825 | 0.13825 | 0.0 | 78.92 Neigh | 0.0068667 | 0.0068667 | 0.0068667 | 0.0 | 3.92 Comm | 0.0071247 | 0.0071247 | 0.0071247 | 0.0 | 4.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.09 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.20 Other | | 0.02244 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 916342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916342 -438.5839 -438.5839 10.264143 -763.28718 20.211556 773.86805 -438.5839 0 916400 -438.58696 -438.58696 -19.748505 -10.219792 -6.4333022 -42.592421 -438.58696 0 916500 -438.58709 -438.58709 2.5830831 0.93660408 -0.79750985 7.610155 -438.58709 0 916600 -438.58711 -438.58711 -0.24972447 -1.0355504 0.26016913 0.026207824 -438.58711 0 916700 -438.58711 -438.58711 0.6941178 0.5502553 1.3984263 0.13367181 -438.58711 0 916800 -438.58711 -438.58711 0.11327065 0.062177223 0.14499597 0.13263877 -438.58711 0 916900 -438.58711 -438.58711 0.00030212276 0.00015116308 -9.9200107e-05 0.00085440529 -438.58711 0 917000 -438.58711 -438.58711 -6.2408591e-06 -2.7480346e-06 -1.2401634e-05 -3.5729086e-06 -438.58711 0 917100 -438.58711 -438.58711 -1.1678409e-06 -1.3239545e-06 -1.1140271e-06 -1.0655412e-06 -438.58711 0 917200 -438.58711 -438.58711 -7.1672516e-10 7.5454559e-10 1.6906938e-09 -4.5954149e-09 -438.58711 0 917300 -438.58711 -438.58711 3.0414631e-09 6.104685e-09 -1.0631217e-08 1.3650921e-08 -438.58711 0 917340 -438.58711 -438.58711 -1.68825e-09 1.0838235e-09 -1.7191161e-09 -4.4294575e-09 -438.58711 0 Loop time of 0.502277 on 1 procs for 998 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 = -438.583899831 -438.587110671 -438.587110671 Force two-norm initial, final = 1.35559 6.33808e-12 Force max component initial, final = 0.953074 5.45239e-12 Final line search alpha, max atom move = 1 5.45239e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39111 | 0.39111 | 0.39111 | 0.0 | 77.87 Neigh | 0.028692 | 0.028692 | 0.028692 | 0.0 | 5.71 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 3.50 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.04 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.17 Other | | 0.06381 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 917340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917340 -438.49641 -438.49641 156.70042 -462.17058 54.782425 877.4894 -438.49641 0 917400 -438.49993 -438.49993 -6.9932894 -8.1342909 -9.7560993 -3.0894779 -438.49993 0 917500 -438.50005 -438.50005 -1.5989019 -6.9161785 2.1585458 -0.039072981 -438.50005 0 917600 -438.50008 -438.50008 0.85368014 -0.021930112 0.5390628 2.0439077 -438.50008 0 917700 -438.50008 -438.50008 2.6240094 1.2050211 2.473932 4.1930752 -438.50008 0 917800 -438.50008 -438.50008 0.21596968 0.21468905 0.2320906 0.2011294 -438.50008 0 917900 -438.50008 -438.50008 -0.0048651691 0.013619202 -0.01102255 -0.017192159 -438.50008 0 918000 -438.50008 -438.50008 -0.0043280299 0.00064104098 -0.011446234 -0.0021788965 -438.50008 0 918100 -438.50008 -438.50008 9.9522588e-05 0.0024756358 0.0021077276 -0.0042847957 -438.50008 0 918200 -438.50008 -438.50008 0.00014924304 9.1137823e-05 0.0004559861 -9.9394807e-05 -438.50008 0 918213 -438.50008 -438.50008 -0.00051596033 -0.00031547919 -0.00053304269 -0.00069935912 -438.50008 0 Loop time of 0.420554 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 = -438.496407677 -438.500077543 -438.500077543 Force two-norm initial, final = 1.24726 1.17608e-06 Force max component initial, final = 1.08072 8.61035e-07 Final line search alpha, max atom move = 1 8.61035e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31006 | 0.31006 | 0.31006 | 0.0 | 73.73 Neigh | 0.046416 | 0.046416 | 0.046416 | 0.0 | 11.04 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 4.15 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.06 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.16 Other | | 0.0457 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 176 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 : 918213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918213 -438.43045 -438.43045 212.51861 -287.84505 71.950161 853.45073 -438.43045 0 918300 -438.43369 -438.43369 -6.22535 -9.5525568 -11.213399 2.0899056 -438.43369 0 918400 -438.43376 -438.43376 15.312559 45.724497 -6.0638653 6.2770451 -438.43376 0 918500 -438.43377 -438.43377 4.5967395 7.6131611 1.7786486 4.3984088 -438.43377 0 918600 -438.43377 -438.43377 -0.1245144 -0.27717518 -0.085806708 -0.010561309 -438.43377 0 918700 -438.43377 -438.43377 -0.027088906 0.11812069 -0.036209507 -0.1631779 -438.43377 0 918800 -438.43377 -438.43377 0.10612335 0.10166754 0.10206467 0.11463784 -438.43377 0 918900 -438.43377 -438.43377 -0.045734127 -0.11056566 -0.047118875 0.020482152 -438.43377 0 919000 -438.43377 -438.43377 -0.0016150966 0.001084481 -0.00054298237 -0.0053867885 -438.43377 0 919100 -438.43377 -438.43377 -0.0014418266 -0.0084698046 -0.0088842517 0.013028577 -438.43377 0 919200 -438.43377 -438.43377 -0.0031964748 -0.001560516 -0.0032628352 -0.0047660732 -438.43377 0 919300 -438.43377 -438.43377 0.0003336939 -0.0038201015 0.0055260155 -0.00070483225 -438.43377 0 919400 -438.43377 -438.43377 3.5169838e-07 3.3125673e-05 2.9504012e-05 -6.157459e-05 -438.43377 0 919500 -438.43377 -438.43377 3.7658677e-08 1.0426297e-07 3.6537397e-07 -3.5666091e-07 -438.43377 0 919600 -438.43377 -438.43377 1.3039217e-08 4.786442e-08 -7.9107498e-08 7.0360729e-08 -438.43377 0 919700 -438.43377 -438.43377 -1.256688e-08 -5.4842627e-09 -8.6991768e-09 -2.3517201e-08 -438.43377 0 919800 -438.43377 -438.43377 -8.3718961e-09 -1.082651e-08 -8.2247399e-09 -6.0644383e-09 -438.43377 0 919828 -438.43377 -438.43377 -3.6060794e-09 -3.1798101e-09 -6.5377512e-09 -1.1006769e-09 -438.43377 0 Loop time of 0.752433 on 1 procs for 1615 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 = -438.430449501 -438.433770192 -438.433770192 Force two-norm initial, final = 1.1385 9.74052e-12 Force max component initial, final = 1.05124 8.05322e-12 Final line search alpha, max atom move = 1 8.05322e-12 Iterations, force evaluations = 1615 3230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60369 | 0.60369 | 0.60369 | 0.0 | 80.23 Neigh | 0.032045 | 0.032045 | 0.032045 | 0.0 | 4.26 Comm | 0.028289 | 0.028289 | 0.028289 | 0.0 | 3.76 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.18 Other | | 0.08662 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 919828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919828 -438.38341 -438.38341 225.93618 -161.02242 74.253729 764.57723 -438.38341 0 919900 -438.3859 -438.3859 -8.4977077 -16.99971 -23.499037 15.005624 -438.3859 0 920000 -438.38598 -438.38598 -8.2572095 -10.102346 -15.105447 0.43616547 -438.38598 0 920100 -438.38599 -438.38599 0.24255402 -0.74224104 0.29949374 1.1704094 -438.38599 0 920200 -438.38599 -438.38599 0.87248722 0.95918859 0.42487433 1.2333987 -438.38599 0 920300 -438.38599 -438.38599 0.016802465 0.020396584 0.012809995 0.017200816 -438.38599 0 920400 -438.38599 -438.38599 0.027729198 0.027700218 0.01276217 0.042725206 -438.38599 0 920500 -438.38599 -438.38599 0.050513382 -0.00010062668 0.02227324 0.12936753 -438.38599 0 920600 -438.38599 -438.38599 4.1367872e-05 4.0384714e-05 0.00020545132 -0.00012173242 -438.38599 0 920700 -438.38599 -438.38599 2.2893863e-06 -9.9143141e-06 5.1874529e-06 1.159502e-05 -438.38599 0 920800 -438.38599 -438.38599 -2.1489698e-08 -1.4698952e-07 -4.9561867e-08 1.320823e-07 -438.38599 0 920817 -438.38599 -438.38599 -8.34096e-09 -7.0191788e-09 -7.2218968e-09 -1.0781805e-08 -438.38599 0 Loop time of 0.481367 on 1 procs for 989 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 = -438.383409262 -438.385991002 -438.385991002 Force two-norm initial, final = 0.990939 1.96808e-11 Force max component initial, final = 0.941911 1.32804e-11 Final line search alpha, max atom move = 1 1.32804e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37149 | 0.37149 | 0.37149 | 0.0 | 77.17 Neigh | 0.031771 | 0.031771 | 0.031771 | 0.0 | 6.60 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 4.21 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.05 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.19 Other | | 0.05669 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 920817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920817 -438.35141 -438.35141 218.82014 -60.404592 70.727702 646.13731 -438.35141 0 920900 -438.35317 -438.35317 -21.99042 -3.5384628 -30.418845 -32.013953 -438.35317 0 921000 -438.35322 -438.35322 -32.519932 -47.940084 -32.442201 -17.177509 -438.35322 0 921100 -438.35322 -438.35322 1.1157361 -1.2513396 1.759216 2.8393318 -438.35322 0 921200 -438.35322 -438.35322 -0.058643543 -0.13193599 0.013208229 -0.057202864 -438.35322 0 921300 -438.35322 -438.35322 0.0046903998 0.007157829 0.0035381829 0.0033751876 -438.35322 0 921400 -438.35322 -438.35322 0.00015813666 0.00013682951 0.00017815027 0.00015943019 -438.35322 0 921466 -438.35322 -438.35322 4.5535201e-06 5.979627e-06 4.4635254e-06 3.2174079e-06 -438.35322 0 Loop time of 0.333537 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 = -438.351414798 -438.353221185 -438.353221185 Force two-norm initial, final = 0.825313 1.04848e-08 Force max component initial, final = 0.796119 7.36959e-09 Final line search alpha, max atom move = 1 7.36959e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24147 | 0.24147 | 0.24147 | 0.0 | 72.40 Neigh | 0.039324 | 0.039324 | 0.039324 | 0.0 | 11.79 Comm | 0.015071 | 0.015071 | 0.015071 | 0.0 | 4.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.06 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.19 Other | | 0.03686 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 171 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 : 921466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921466 -438.33083 -438.33083 190.16582 5.4231668 62.107432 502.96687 -438.33083 0 921500 -438.33182 -438.33182 -11.721002 -4.4763972 -2.8260421 -27.860568 -438.33182 0 921600 -438.33193 -438.33193 -12.080371 -32.715647 -2.3495884 -1.1758767 -438.33193 0 921700 -438.33194 -438.33194 3.5699492 6.4170049 1.037007 3.2558356 -438.33194 0 921800 -438.33194 -438.33194 -0.14756056 -0.076744512 -0.3374838 -0.028453369 -438.33194 0 921900 -438.33194 -438.33194 0.0034985566 0.019176659 -0.027945223 0.019264235 -438.33194 0 922000 -438.33194 -438.33194 -0.0045825667 -0.010254337 -0.0022581932 -0.0012351698 -438.33194 0 922100 -438.33194 -438.33194 -0.0013621745 -0.0016093409 -0.0013552381 -0.0011219445 -438.33194 0 922200 -438.33194 -438.33194 3.4420749e-07 -4.9061704e-06 2.6617402e-06 3.2770527e-06 -438.33194 0 922245 -438.33194 -438.33194 -6.4447953e-07 -6.9540542e-07 -6.4187549e-07 -5.961577e-07 -438.33194 0 Loop time of 0.375865 on 1 procs for 779 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 = -438.330827912 -438.331935687 -438.331935687 Force two-norm initial, final = 0.641496 1.38676e-09 Force max component initial, final = 0.6198 8.5709e-10 Final line search alpha, max atom move = 1 8.5709e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28541 | 0.28541 | 0.28541 | 0.0 | 75.93 Neigh | 0.030436 | 0.030436 | 0.030436 | 0.0 | 8.10 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 4.07 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.06 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.18 Other | | 0.04381 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 922245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922245 -438.31921 -438.31921 128.6656 22.961579 42.769776 320.26544 -438.31921 0 922300 -438.31968 -438.31968 -37.759596 -50.71431 -29.084996 -33.479482 -438.31968 0 922400 -438.3197 -438.3197 -7.2280219 -1.5116552 -13.675392 -6.4970189 -438.3197 0 922500 -438.3197 -438.3197 -0.74919638 -0.74011758 0.11211699 -1.6195885 -438.3197 0 922600 -438.3197 -438.3197 0.17611398 -0.82218814 1.0157971 0.334733 -438.3197 0 922700 -438.3197 -438.3197 0.23087684 0.26270532 0.24483626 0.18508895 -438.3197 0 922800 -438.3197 -438.3197 -0.00065097905 0.0018107104 -0.0037516963 -1.1951299e-05 -438.3197 0 922900 -438.3197 -438.3197 -0.00031921181 -0.0002269491 -0.00047352158 -0.00025716473 -438.3197 0 922914 -438.3197 -438.3197 -0.00017957526 -0.0001814572 0.00019469884 -0.00055196742 -438.3197 0 Loop time of 0.349148 on 1 procs for 669 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 = -438.319207703 -438.319699523 -438.319699523 Force two-norm initial, final = 0.411043 8.76392e-07 Force max component initial, final = 0.394705 6.80249e-07 Final line search alpha, max atom move = 1 6.80249e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2647 | 0.2647 | 0.2647 | 0.0 | 75.81 Neigh | 0.031874 | 0.031874 | 0.031874 | 0.0 | 9.13 Comm | 0.013405 | 0.013405 | 0.013405 | 0.0 | 3.84 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.06 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.16 Other | | 0.0384 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 922914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922914 -438.31544 -438.31544 45.709114 10.215857 15.306885 111.6046 -438.31544 0 923000 -438.31555 -438.31555 -0.08652336 0.50999171 -0.0079117976 -0.76164999 -438.31555 0 923100 -438.31556 -438.31556 -0.39126477 -0.35117316 -3.0542321 2.231611 -438.31556 0 923200 -438.31556 -438.31556 -1.1289545 -1.2657685 -0.86539967 -1.2556954 -438.31556 0 923300 -438.31556 -438.31556 -0.0003389298 -0.0077188366 -0.022910436 0.029612483 -438.31556 0 923400 -438.31556 -438.31556 -0.0013141045 -0.0010140804 -0.0049755247 0.0020472917 -438.31556 0 923500 -438.31556 -438.31556 -0.0035176788 -0.0057570033 -0.0032427304 -0.0015533028 -438.31556 0 923600 -438.31556 -438.31556 -0.00057500172 -0.0003361294 -0.0011476434 -0.00024123237 -438.31556 0 923700 -438.31556 -438.31556 1.4047729e-05 1.0267436e-05 1.0384457e-05 2.1491293e-05 -438.31556 0 923774 -438.31556 -438.31556 5.7818512e-08 1.2060537e-07 4.033499e-08 1.251518e-08 -438.31556 0 Loop time of 0.400038 on 1 procs for 860 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 = -438.315443378 -438.315557437 -438.315557437 Force two-norm initial, final = 0.147125 1.58376e-10 Force max component initial, final = 0.137556 1.48654e-10 Final line search alpha, max atom move = 1 1.48654e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32121 | 0.32121 | 0.32121 | 0.0 | 80.30 Neigh | 0.010868 | 0.010868 | 0.010868 | 0.0 | 2.72 Comm | 0.015972 | 0.015972 | 0.015972 | 0.0 | 3.99 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.07 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.19 Other | | 0.05093 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 50 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 : 923774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923774 -438.31927 -438.31927 -41.450128 -9.4494959 -14.095141 -100.80575 -438.31927 0 923800 -438.31936 -438.31936 -23.92298 -32.116098 -23.049011 -16.60383 -438.31936 0 923900 -438.31937 -438.31937 0.89383855 1.363446 0.0016305017 1.3164391 -438.31937 0 924000 -438.31937 -438.31937 0.46971378 0.69539635 0.68912015 0.024624835 -438.31937 0 924100 -438.31937 -438.31937 -0.17037554 -0.53989106 0.56982881 -0.54106438 -438.31937 0 924200 -438.31937 -438.31937 -0.0081162438 0.0091660812 -0.024078388 -0.0094364244 -438.31937 0 924300 -438.31937 -438.31937 -0.00019427413 -0.00047949827 -0.0012317453 0.0011284212 -438.31937 0 924400 -438.31937 -438.31937 -1.4353195e-05 -2.1844432e-05 -8.9267532e-06 -1.2288399e-05 -438.31937 0 924500 -438.31937 -438.31937 -6.9356972e-09 -1.1911152e-07 -2.317777e-07 3.3008213e-07 -438.31937 0 924600 -438.31937 -438.31937 5.7107915e-09 1.2071512e-08 7.1454019e-09 -2.0845397e-09 -438.31937 0 924700 -438.31937 -438.31937 1.9660834e-08 2.6337118e-08 6.8904097e-09 2.5754974e-08 -438.31937 0 924702 -438.31937 -438.31937 4.7746014e-09 6.8159073e-10 8.7138805e-09 4.928333e-09 -438.31937 0 Loop time of 0.41931 on 1 procs for 928 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 = -438.319265099 -438.319369528 -438.319369528 Force two-norm initial, final = 0.133584 1.76322e-11 Force max component initial, final = 0.124249 1.07401e-11 Final line search alpha, max atom move = 1 1.07401e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33778 | 0.33778 | 0.33778 | 0.0 | 80.56 Neigh | 0.012616 | 0.012616 | 0.012616 | 0.0 | 3.01 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 3.91 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.06 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.20 Other | | 0.05145 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 924702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924702 -438.3308 -438.3308 -121.48374 -21.975413 -40.753714 -301.72209 -438.3308 0 924800 -438.33125 -438.33125 -4.7124978 -8.5802112 -5.3235729 -0.23370928 -438.33125 0 924900 -438.33126 -438.33126 -0.86270014 0.97778153 -4.2407098 0.67482787 -438.33126 0 925000 -438.33126 -438.33126 0.084877751 0.073087651 0.96537934 -0.78383374 -438.33126 0 925100 -438.33126 -438.33126 0.22042305 0.02261028 0.28852445 0.3501344 -438.33126 0 925200 -438.33126 -438.33126 0.18410974 0.38813003 0.036783295 0.12741591 -438.33126 0 925300 -438.33126 -438.33126 0.029831416 0.0436883 0.027232872 0.018573075 -438.33126 0 925400 -438.33126 -438.33126 0.02106702 0.0034970963 0.041984357 0.017719606 -438.33126 0 925500 -438.33126 -438.33126 9.341536e-05 0.00021964808 9.0754459e-05 -3.0156455e-05 -438.33126 0 925600 -438.33126 -438.33126 3.816298e-06 3.349365e-06 3.8280603e-06 4.2714687e-06 -438.33126 0 925700 -438.33126 -438.33126 9.0094463e-09 -1.7432162e-08 -5.4659461e-08 9.9119962e-08 -438.33126 0 925800 -438.33126 -438.33126 4.3501101e-09 1.0089554e-08 -2.3676322e-09 5.3284083e-09 -438.33126 0 925900 -438.33126 -438.33126 -2.4015188e-09 3.3977815e-09 -2.7338028e-09 -7.868535e-09 -438.33126 0 925904 -438.33126 -438.33126 -1.2735566e-09 -6.443271e-10 -7.6778547e-10 -2.4085574e-09 -438.33126 0 Loop time of 0.567324 on 1 procs for 1202 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 = -438.330803307 -438.331259395 -438.331259395 Force two-norm initial, final = 0.387257 3.55071e-12 Force max component initial, final = 0.371881 2.96867e-12 Final line search alpha, max atom move = 1 2.96867e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45546 | 0.45546 | 0.45546 | 0.0 | 80.28 Neigh | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.52 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 3.84 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.06 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.20 Other | | 0.06863 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 925904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925904 -438.35111 -438.35111 -176.3969 -2.0747791 -58.258484 -468.85745 -438.35111 0 926000 -438.35211 -438.35211 -1.6486093 -0.38464884 -1.6764512 -2.8847279 -438.35211 0 926100 -438.35213 -438.35213 14.71657 20.742191 -0.0017579158 23.409278 -438.35213 0 926200 -438.35213 -438.35213 -0.15536508 -0.10676145 -0.30895845 -0.050375326 -438.35213 0 926300 -438.35213 -438.35213 -0.32877608 -0.33897727 -0.38888409 -0.25846689 -438.35213 0 926400 -438.35213 -438.35213 -0.0035719839 0.036530273 -0.035955379 -0.011290845 -438.35213 0 926500 -438.35213 -438.35213 0.18759694 0.17017085 0.14995437 0.24266561 -438.35213 0 926600 -438.35213 -438.35213 -0.015898041 -0.057381738 0.017675514 -0.0079878999 -438.35213 0 926700 -438.35213 -438.35213 0.0039160686 0.0065018211 0.005859146 -0.00061276124 -438.35213 0 926800 -438.35213 -438.35213 1.241715e-05 -0.00015693663 3.9750257e-05 0.00015443782 -438.35213 0 926900 -438.35213 -438.35213 -9.163586e-06 2.3831295e-05 4.0921631e-06 -5.5414216e-05 -438.35213 0 927000 -438.35213 -438.35213 -1.0574401e-07 -1.5031688e-07 -1.8046672e-07 1.3551585e-08 -438.35213 0 927055 -438.35213 -438.35213 -3.6861363e-09 -4.6101228e-09 -3.8154201e-09 -2.6328661e-09 -438.35213 0 Loop time of 0.561868 on 1 procs for 1151 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 = -438.351107032 -438.352133622 -438.352133622 Force two-norm initial, final = 0.597762 8.68359e-12 Force max component initial, final = 0.577836 5.6807e-12 Final line search alpha, max atom move = 1 5.6807e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44244 | 0.44244 | 0.44244 | 0.0 | 78.74 Neigh | 0.029643 | 0.029643 | 0.029643 | 0.0 | 5.28 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 3.93 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.06 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.19 Other | | 0.06632 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 927055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927055 -438.38271 -438.38271 -196.52581 67.127503 -64.654096 -592.05085 -438.38271 0 927100 -438.38426 -438.38426 40.377038 61.794026 39.57142 19.765669 -438.38426 0 927200 -438.38437 -438.38437 -9.4759529 -7.2909672 -11.8788 -9.2580916 -438.38437 0 927300 -438.38437 -438.38437 -0.0071649558 0.07043064 0.89910451 -0.99103002 -438.38437 0 927400 -438.38437 -438.38437 -0.69559714 0.021666796 -0.77179352 -1.3366647 -438.38437 0 927467 -438.38437 -438.38437 -0.025425524 -0.027371743 -0.030061679 -0.01884315 -438.38437 0 Loop time of 0.205467 on 1 procs for 412 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 = -438.382711472 -438.384367676 -438.384367676 Force two-norm initial, final = 0.757239 7.41652e-05 Force max component initial, final = 0.729581 3.70411e-05 Final line search alpha, max atom move = 1 3.70411e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14668 | 0.14668 | 0.14668 | 0.0 | 71.39 Neigh | 0.027277 | 0.027277 | 0.027277 | 0.0 | 13.28 Comm | 0.0093114 | 0.0093114 | 0.0093114 | 0.0 | 4.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.07 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.15 Other | | 0.02174 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 927467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927467 -438.42913 -438.42913 -194.75649 170.44931 -66.144062 -688.57472 -438.42913 0 927500 -438.43128 -438.43128 -32.307819 -18.896662 -42.58416 -35.442635 -438.43128 0 927600 -438.43144 -438.43144 -1.9693943 -8.7198194 3.3033285 -0.49169203 -438.43144 0 927700 -438.43146 -438.43146 -0.13808043 0.21933024 -0.28918599 -0.34438556 -438.43146 0 927800 -438.43146 -438.43146 -0.032223132 -0.028913667 0.001883823 -0.069639551 -438.43146 0 927900 -438.43146 -438.43146 -0.059301886 0.0077768032 -0.041323911 -0.14435855 -438.43146 0 928000 -438.43146 -438.43146 -0.022474648 -0.0018787918 -0.036434396 -0.029110755 -438.43146 0 928100 -438.43146 -438.43146 -0.027063364 -0.011402494 -0.019182365 -0.050605231 -438.43146 0 928200 -438.43146 -438.43146 -0.16404674 -0.24885276 -0.19459635 -0.048691108 -438.43146 0 928300 -438.43146 -438.43146 -0.00068926099 -0.0013605837 -0.0058549678 0.0051477686 -438.43146 0 928400 -438.43146 -438.43146 -0.0028360928 -0.0035931498 -0.0030291956 -0.0018859331 -438.43146 0 928500 -438.43146 -438.43146 -2.8165116e-05 -0.00030874811 -0.0001935296 0.00041778236 -438.43146 0 928600 -438.43146 -438.43146 -1.5812782e-07 -1.8798041e-07 -3.8244137e-08 -2.4815892e-07 -438.43146 0 928700 -438.43146 -438.43146 -6.9114545e-10 4.3189166e-09 -4.3958655e-09 -1.9964875e-09 -438.43146 0 928800 -438.43146 -438.43146 7.7332483e-10 1.1168309e-09 1.1856108e-09 1.7532829e-11 -438.43146 0 928842 -438.43146 -438.43146 -1.3152071e-09 -2.7457471e-09 -1.2312932e-09 3.1418985e-11 -438.43146 0 Loop time of 0.667335 on 1 procs for 1375 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 = -438.429128265 -438.431464618 -438.431464618 Force two-norm initial, final = 0.898532 3.87106e-12 Force max component initial, final = 0.848411 3.38185e-12 Final line search alpha, max atom move = 1 3.38185e-12 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5288 | 0.5288 | 0.5288 | 0.0 | 79.24 Neigh | 0.033345 | 0.033345 | 0.033345 | 0.0 | 5.00 Comm | 0.025768 | 0.025768 | 0.025768 | 0.0 | 3.86 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.05 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.19 Other | | 0.07783 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 148 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 : 928842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928842 -438.49399 -438.49399 -176.0821 296.65443 -63.806956 -761.09377 -438.49399 0 928900 -438.4968 -438.4968 51.601338 55.617407 10.16575 89.020858 -438.4968 0 929000 -438.49695 -438.49695 24.932938 19.08898 29.941243 25.768591 -438.49695 0 929100 -438.49698 -438.49698 -0.21777343 -0.43394964 -0.47417156 0.25480091 -438.49698 0 929200 -438.49698 -438.49698 -0.21586534 -0.49767917 0.74336135 -0.89327819 -438.49698 0 929300 -438.49698 -438.49698 -0.022016532 -0.0058833877 -0.019670923 -0.040495286 -438.49698 0 929400 -438.49698 -438.49698 -2.0666603e-05 -2.3005608e-05 -0.00010602691 6.7032705e-05 -438.49698 0 929500 -438.49698 -438.49698 -2.4260707e-07 -2.7381177e-07 -1.5312637e-07 -3.0088306e-07 -438.49698 0 929581 -438.49698 -438.49698 -5.372325e-08 3.0525658e-08 -5.8703366e-08 -1.3299204e-07 -438.49698 0 Loop time of 0.482602 on 1 procs for 739 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 = -438.493987784 -438.496981234 -438.496981234 Force two-norm initial, final = 1.03089 1.92119e-10 Force max component initial, final = 0.937625 1.63878e-10 Final line search alpha, max atom move = 1 1.63878e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3704 | 0.3704 | 0.3704 | 0.0 | 76.75 Neigh | 0.036369 | 0.036369 | 0.036369 | 0.0 | 7.54 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 3.30 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.04 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.14 Other | | 0.05903 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 159 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 : 929581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929581 -438.57988 -438.57988 -124.43212 460.18137 -50.046947 -783.43078 -438.57988 0 929600 -438.58246 -438.58246 -27.400764 -4.8899639 -141.98786 64.675532 -438.58246 0 929700 -438.58316 -438.58316 -3.5207265 -2.615927 -0.91165363 -7.0345988 -438.58316 0 929800 -438.58321 -438.58321 -0.1170297 0.16265036 0.12691443 -0.64065388 -438.58321 0 929900 -438.58321 -438.58321 -0.069736557 -0.10163189 -0.20054324 0.09296545 -438.58321 0 930000 -438.58321 -438.58321 -0.04100796 -0.023629133 -0.026247737 -0.07314701 -438.58321 0 930100 -438.58321 -438.58321 -0.030191291 -0.024743061 -0.030581333 -0.035249477 -438.58321 0 930140 -438.58321 -438.58321 -0.027420825 -0.033124526 -0.019391915 -0.029746034 -438.58321 0 Loop time of 0.58506 on 1 procs for 559 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 = -438.579880258 -438.583213594 -438.583213594 Force two-norm initial, final = 1.14072 6.40817e-05 Force max component initial, final = 0.964999 4.0776e-05 Final line search alpha, max atom move = 1 4.0776e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39358 | 0.39358 | 0.39358 | 0.0 | 67.27 Neigh | 0.060394 | 0.060394 | 0.060394 | 0.0 | 10.32 Comm | 0.058148 | 0.058148 | 0.058148 | 0.0 | 9.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.07227 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 Neighbor list builds = 176 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 : 930140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930140 -438.68589 -438.68589 7.8248191 748.19603 -19.082134 -705.63944 -438.68589 0 930200 -438.68876 -438.68876 11.984845 7.8344424 16.585386 11.534706 -438.68876 0 930300 -438.68888 -438.68888 3.4753193 4.9332868 2.4279024 3.0647685 -438.68888 0 930400 -438.6889 -438.6889 0.35643019 0.40687349 0.37772561 0.28469147 -438.6889 0 930500 -438.6889 -438.6889 -0.07420119 -0.038411966 0.050970033 -0.23516164 -438.6889 0 930600 -438.6889 -438.6889 0.018659571 0.032501807 -0.021084295 0.0445612 -438.6889 0 930700 -438.6889 -438.6889 0.0037869968 0.0029011889 0.0039041798 0.0045556217 -438.6889 0 930800 -438.6889 -438.6889 -0.002077947 -0.001592078 -0.0024514075 -0.0021903553 -438.6889 0 930900 -438.6889 -438.6889 2.9489405e-07 6.9311622e-06 -9.7906203e-07 -5.067418e-06 -438.6889 0 930980 -438.6889 -438.6889 1.1011985e-07 4.0345229e-08 -2.342083e-08 3.1343515e-07 -438.6889 0 Loop time of 0.386057 on 1 procs for 840 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 = -438.685892284 -438.688895757 -438.688895757 Force two-norm initial, final = 1.28039 3.9259e-10 Force max component initial, final = 0.921485 3.86228e-10 Final line search alpha, max atom move = 1 3.86228e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28621 | 0.28621 | 0.28621 | 0.0 | 74.14 Neigh | 0.038153 | 0.038153 | 0.038153 | 0.0 | 9.88 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 4.25 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.17 Other | | 0.04447 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 930980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930980 -438.80657 -438.80657 212.21587 1142.7677 23.197836 -529.31788 -438.80657 0 931000 -438.80846 -438.80846 -17.879057 -12.4972 -10.367058 -30.772915 -438.80846 0 931100 -438.80885 -438.80885 6.1317012 19.725162 11.964604 -13.294663 -438.80885 0 931200 -438.80888 -438.80888 -0.25212267 -0.46350194 0.59166842 -0.88453448 -438.80888 0 931300 -438.80888 -438.80888 0.074936505 -0.09649538 1.3506146 -1.0293097 -438.80888 0 931400 -438.80888 -438.80888 -0.0079921703 -0.00021712523 0.00018366379 -0.02394305 -438.80888 0 931500 -438.80888 -438.80888 -2.5130564e-05 -0.00065548452 -0.00017494689 0.00075503972 -438.80888 0 931600 -438.80888 -438.80888 -2.9997868e-05 -0.00029935868 -0.00012585651 0.00033522159 -438.80888 0 931700 -438.80888 -438.80888 6.2212408e-09 -1.4467449e-06 1.0102563e-06 4.5515236e-07 -438.80888 0 931800 -438.80888 -438.80888 -4.8882399e-09 2.3656384e-09 -1.7455223e-08 4.2486463e-10 -438.80888 0 931900 -438.80888 -438.80888 -3.8759488e-08 -9.8631724e-08 -1.7007134e-08 -6.3960627e-10 -438.80888 0 931945 -438.80888 -438.80888 6.9601881e-09 -5.2510943e-09 1.9914508e-08 6.2171511e-09 -438.80888 0 Loop time of 0.603275 on 1 procs for 965 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 = -438.806567612 -438.80887956 -438.80887956 Force two-norm initial, final = 1.55682 2.74956e-11 Force max component initial, final = 1.40739 2.45385e-11 Final line search alpha, max atom move = 1 2.45385e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49204 | 0.49204 | 0.49204 | 0.0 | 81.56 Neigh | 0.035155 | 0.035155 | 0.035155 | 0.0 | 5.83 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 3.17 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.14 Other | | 0.05587 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 931945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931945 -438.93182 -438.93182 290.18988 1270.2392 23.063768 -422.73331 -438.93182 0 932000 -438.93366 -438.93366 11.020219 10.015598 25.869975 -2.8249166 -438.93366 0 932100 -438.93373 -438.93373 -4.3189895 -7.3258954 -1.9525019 -3.6785712 -438.93373 0 932200 -438.93375 -438.93375 0.63604238 2.8422646 -1.2531376 0.31900016 -438.93375 0 932300 -438.93375 -438.93375 0.14188709 0.67390391 -0.023283062 -0.22495959 -438.93375 0 932400 -438.93375 -438.93375 0.096728512 0.060869772 0.10997979 0.11933598 -438.93375 0 932500 -438.93375 -438.93375 0.063263862 -0.075590833 0.17034978 0.095032641 -438.93375 0 932600 -438.93375 -438.93375 0.01668006 0.0034444648 0.025697749 0.020897965 -438.93375 0 932700 -438.93375 -438.93375 0.011091132 0.01179836 0.012128258 0.0093467771 -438.93375 0 932800 -438.93375 -438.93375 8.4253924e-05 0.00012158073 0.00053853652 -0.00040735548 -438.93375 0 932900 -438.93375 -438.93375 -7.9569332e-08 2.3004577e-07 2.1877418e-08 -4.9063118e-07 -438.93375 0 933000 -438.93375 -438.93375 4.3232969e-08 -2.9312132e-10 5.1641801e-08 7.8350228e-08 -438.93375 0 933032 -438.93375 -438.93375 1.3763589e-10 2.5826964e-08 -9.2930118e-08 6.7516062e-08 -438.93375 0 Loop time of 0.564513 on 1 procs for 1087 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 = -438.931822013 -438.933746514 -438.933746514 Force two-norm initial, final = 1.65172 1.45783e-10 Force max component initial, final = 1.56456 1.14535e-10 Final line search alpha, max atom move = 1 1.14535e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43381 | 0.43381 | 0.43381 | 0.0 | 76.85 Neigh | 0.041543 | 0.041543 | 0.041543 | 0.0 | 7.36 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 4.05 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.05 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.19 Other | | 0.06494 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 162 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 : 933032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933032 -439.04395 -439.04395 -124.33119 398.75172 -65.047762 -706.69751 -439.04395 0 933100 -439.04821 -439.04821 20.910821 9.3472182 21.975323 31.409922 -439.04821 0 933200 -439.04836 -439.04836 6.3999408 2.3517625 -4.4824842 21.330544 -439.04836 0 933300 -439.04842 -439.04842 2.4739655 6.3041291 -3.9257599 5.0435272 -439.04842 0 933400 -439.04842 -439.04842 0.061186085 -0.46185478 0.59197863 0.053434405 -439.04842 0 933500 -439.04842 -439.04842 -0.56021575 -0.28076448 -0.73935767 -0.66052511 -439.04842 0 933600 -439.04842 -439.04842 -0.13403402 -0.15162674 -0.071827014 -0.17864832 -439.04842 0 933700 -439.04842 -439.04842 -0.051973021 -0.078211319 -0.0041488152 -0.073558929 -439.04842 0 933800 -439.04842 -439.04842 -0.0070769489 -0.004215499 -0.010896768 -0.0061185793 -439.04842 0 933900 -439.04842 -439.04842 -4.7595781e-06 -5.4525011e-05 1.8945197e-05 2.130108e-05 -439.04842 0 934000 -439.04842 -439.04842 3.0886655e-07 5.8880705e-07 2.57002e-07 8.0790604e-08 -439.04842 0 934100 -439.04842 -439.04842 -7.5266914e-09 3.2116409e-09 1.0715301e-08 -3.6507016e-08 -439.04842 0 934151 -439.04842 -439.04842 -9.2804314e-09 -8.2598928e-08 3.9596379e-08 1.5161255e-08 -439.04842 0 Loop time of 0.606114 on 1 procs for 1119 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 = -439.043945642 -439.048423339 -439.048423339 Force two-norm initial, final = 1.02674 1.33757e-10 Force max component initial, final = 0.870599 1.0168e-10 Final line search alpha, max atom move = 1 1.0168e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44555 | 0.44555 | 0.44555 | 0.0 | 73.51 Neigh | 0.048902 | 0.048902 | 0.048902 | 0.0 | 8.07 Comm | 0.049984 | 0.049984 | 0.049984 | 0.0 | 8.25 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.04 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.16 Other | | 0.06051 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 204 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 : 934151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934151 -439.13672 -439.13672 -791.12591 -1022.8283 -147.59386 -1202.9555 -439.13672 0 934200 -439.14813 -439.14813 -78.043414 199.02818 -147.94086 -285.21756 -439.14813 0 934300 -439.14891 -439.14891 3.1704453 3.8128205 3.9708629 1.7276523 -439.14891 0 934400 -439.14899 -439.14899 1.3298681 19.638819 -9.7496997 -5.8995149 -439.14899 0 934500 -439.14899 -439.14899 0.88563724 1.1442996 0.4631843 1.0494278 -439.14899 0 934600 -439.14899 -439.14899 0.082474653 0.48187404 0.21594095 -0.45039104 -439.14899 0 934697 -439.14899 -439.14899 -0.001879824 0.0033173879 -0.0022412698 -0.0067155902 -439.14899 0 Loop time of 0.632915 on 1 procs for 546 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.136715759 -439.148993644 -439.148993644 Force two-norm initial, final = 1.991 9.76196e-06 Force max component initial, final = 1.48182 8.27205e-06 Final line search alpha, max atom move = 1 8.27205e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47227 | 0.47227 | 0.47227 | 0.0 | 74.62 Neigh | 0.10122 | 0.10122 | 0.10122 | 0.0 | 15.99 Comm | 0.026806 | 0.026806 | 0.026806 | 0.0 | 4.24 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.08 Other | | 0.03192 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 934697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934697 -439.22449 -439.22449 -1073.7173 -1705.7512 -132.91928 -1382.4814 -439.22449 0 934700 -439.22615 -439.22615 20.495311 142.49083 -295.92856 214.92367 -439.22615 0 934800 -439.24099 -439.24099 -8.852043 -16.436201 2.2211834 -12.341111 -439.24099 0 934900 -439.24113 -439.24113 -5.0260499 -1.8583338 -4.3799153 -8.8399006 -439.24113 0 935000 -439.24115 -439.24115 -2.6665773 -3.8427342 -20.200641 16.043644 -439.24115 0 935100 -439.24115 -439.24115 -0.58929436 0.28383539 -1.9432561 -0.10846239 -439.24115 0 935200 -439.24115 -439.24115 0.18886304 0.31351569 0.37438836 -0.12131494 -439.24115 0 935300 -439.24115 -439.24115 0.11128764 0.11048604 0.40966688 -0.18629 -439.24115 0 935400 -439.24115 -439.24115 0.00011023964 -0.010491313 -0.0022087661 0.013030798 -439.24115 0 935500 -439.24115 -439.24115 0.0052746765 0.0087576536 0.016093461 -0.0090270845 -439.24115 0 935600 -439.24115 -439.24115 0.0022344161 0.011064588 0.0067558572 -0.011117197 -439.24115 0 935700 -439.24115 -439.24115 -0.00012565021 -0.00063786018 0.00058872963 -0.0003278201 -439.24115 0 935800 -439.24115 -439.24115 1.2662919e-05 9.1697681e-06 1.5787781e-05 1.3031208e-05 -439.24115 0 935817 -439.24115 -439.24115 -0.00033438628 -0.00033674673 -0.0003486044 -0.00031780772 -439.24115 0 Loop time of 0.986946 on 1 procs for 1120 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 = -439.224485636 -439.241147871 -439.241147871 Force two-norm initial, final = 2.74488 7.13512e-07 Force max component initial, final = 2.10008 4.28609e-07 Final line search alpha, max atom move = 1 4.28609e-07 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72844 | 0.72844 | 0.72844 | 0.0 | 73.81 Neigh | 0.10679 | 0.10679 | 0.10679 | 0.0 | 10.82 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 4.39 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.03 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.11 Other | | 0.1069 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 221 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 : 935817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935817 -439.30638 -439.30638 -905.73606 -1502.3489 -50.857121 -1164.0022 -439.30638 0 935900 -439.31851 -439.31851 13.74911 29.990036 -2.1595563 13.416851 -439.31851 0 936000 -439.31877 -439.31877 -18.141037 -26.411031 2.6529843 -30.665064 -439.31877 0 936100 -439.31879 -439.31879 -0.27222765 0.26732365 -0.6769632 -0.40704341 -439.31879 0 936200 -439.31879 -439.31879 -3.147722 -4.2146533 -1.0316743 -4.1968386 -439.31879 0 936300 -439.31879 -439.31879 0.14936669 0.24236372 0.91468419 -0.70894785 -439.31879 0 936400 -439.31879 -439.31879 -0.041173477 -0.076789523 0.078900465 -0.12563137 -439.31879 0 936500 -439.31879 -439.31879 -0.0011615859 -0.00077960963 0.00011693419 -0.0028220824 -439.31879 0 936600 -439.31879 -439.31879 -5.3488878e-08 -1.2875046e-06 6.0549663e-07 5.2154137e-07 -439.31879 0 936700 -439.31879 -439.31879 -4.0806115e-11 4.7802729e-09 -8.0607512e-09 3.15806e-09 -439.31879 0 936800 -439.31879 -439.31879 1.7356475e-09 -1.5263379e-09 7.2066168e-10 6.0126188e-09 -439.31879 0 936848 -439.31879 -439.31879 -4.6073391e-09 -5.9392013e-09 -2.8817021e-09 -5.0011139e-09 -439.31879 0 Loop time of 0.564272 on 1 procs for 1031 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 = -439.306383378 -439.318794386 -439.318794386 Force two-norm initial, final = 2.37147 1.03091e-11 Force max component initial, final = 1.84841 7.30993e-12 Final line search alpha, max atom move = 1 7.30993e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41855 | 0.41855 | 0.41855 | 0.0 | 74.17 Neigh | 0.043438 | 0.043438 | 0.043438 | 0.0 | 7.70 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 3.41 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.04 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.15 Other | | 0.08203 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 187 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 : 936848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936848 -439.36377 -439.36377 -622.66501 -1110.6406 57.493916 -814.84838 -439.36377 0 936900 -439.37023 -439.37023 -65.927756 30.056037 -112.59794 -115.24136 -439.37023 0 937000 -439.37048 -439.37048 8.0619879 7.4119851 1.1380859 15.635893 -439.37048 0 937100 -439.37051 -439.37051 -8.1338226 -10.064048 -7.0658199 -7.2715995 -439.37051 0 937200 -439.37052 -439.37052 0.054595335 0.32490881 0.20189605 -0.36301885 -439.37052 0 937300 -439.37052 -439.37052 -0.19083526 -0.26035076 -0.13123546 -0.18091954 -439.37052 0 937400 -439.37052 -439.37052 5.6468138e-06 7.936905e-05 -6.009181e-05 -2.3367986e-06 -439.37052 0 937421 -439.37052 -439.37052 -4.936452e-06 -0.00032927185 0.00027915283 3.5309668e-05 -439.37052 0 Loop time of 0.289679 on 1 procs for 573 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 = -439.363766039 -439.370515131 -439.370515131 Force two-norm initial, final = 1.7191 5.34035e-07 Force max component initial, final = 1.36574 4.05062e-07 Final line search alpha, max atom move = 1 4.05062e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20397 | 0.20397 | 0.20397 | 0.0 | 70.41 Neigh | 0.040094 | 0.040094 | 0.040094 | 0.0 | 13.84 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 4.49 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.06 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.17 Other | | 0.03195 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 157 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 : 937421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937421 -439.39013 -439.39013 -258.67157 -632.76985 196.69761 -339.94246 -439.39013 0 937500 -439.3923 -439.3923 8.4654813 35.396685 -19.444503 9.4442619 -439.3923 0 937600 -439.39234 -439.39234 -0.61082972 -0.13058454 -0.36877214 -1.3331325 -439.39234 0 937700 -439.39236 -439.39236 0.087837458 -0.11471636 0.079954178 0.29827455 -439.39236 0 937800 -439.39236 -439.39236 -0.0054664103 -0.034347197 -0.015431743 0.033379709 -439.39236 0 937900 -439.39236 -439.39236 0.0076869779 0.016767055 0.002520665 0.0037732139 -439.39236 0 938000 -439.39236 -439.39236 -0.0078695259 -0.0083950903 -0.0042223374 -0.01099115 -439.39236 0 938058 -439.39236 -439.39236 -2.0067247e-05 -0.00053000805 0.00022751299 0.00024229332 -439.39236 0 Loop time of 0.348093 on 1 procs for 637 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 = -439.39012732 -439.392355961 -439.392355961 Force two-norm initial, final = 0.928759 8.43259e-07 Force max component initial, final = 0.777835 6.51785e-07 Final line search alpha, max atom move = 1 6.51785e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22661 | 0.22661 | 0.22661 | 0.0 | 65.10 Neigh | 0.034725 | 0.034725 | 0.034725 | 0.0 | 9.98 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 3.84 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.04 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.16 Other | | 0.07269 | | | 20.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 938058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938058 -439.38691 -439.38691 88.27194 -222.97844 351.71839 136.07587 -439.38691 0 938100 -439.38754 -439.38754 -55.177505 -78.865241 -68.831028 -17.836246 -439.38754 0 938200 -439.38757 -439.38757 -0.40411363 -0.43576123 -0.15893555 -0.61764411 -439.38757 0 938300 -439.38758 -439.38758 -0.33009907 -0.35398232 -0.68297237 0.046657494 -439.38758 0 938400 -439.38758 -439.38758 0.0036326197 0.0034590485 0.0036321897 0.0038066209 -439.38758 0 938500 -439.38758 -439.38758 -3.0753511e-07 -1.5946389e-07 -5.793623e-07 -1.8377914e-07 -439.38758 0 938600 -439.38758 -439.38758 2.3258907e-09 -2.9116933e-09 5.584968e-09 4.3043974e-09 -439.38758 0 938648 -439.38758 -439.38758 -1.3818259e-08 1.3137414e-09 -1.3571108e-08 -2.919741e-08 -439.38758 0 Loop time of 0.333788 on 1 procs for 590 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 = -439.386913391 -439.387579801 -439.387579801 Force two-norm initial, final = 0.545397 3.9806e-11 Force max component initial, final = 0.432289 3.58855e-11 Final line search alpha, max atom move = 1 3.58855e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25556 | 0.25556 | 0.25556 | 0.0 | 76.56 Neigh | 0.034906 | 0.034906 | 0.034906 | 0.0 | 10.46 Comm | 0.010923 | 0.010923 | 0.010923 | 0.0 | 3.27 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.14 Other | | 0.03178 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 938648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938648 -439.35952 -439.35952 319.04182 4.4558868 515.04204 437.62751 -439.35952 0 938700 -439.36093 -439.36093 -27.235793 -55.786464 1.9876968 -27.908611 -439.36093 0 938800 -439.36098 -439.36098 0.39938798 0.66869343 0.44896625 0.08050428 -439.36098 0 938900 -439.36098 -439.36098 -5.0179851 -2.6185169 -6.974006 -5.4614325 -439.36098 0 939000 -439.36098 -439.36098 -0.027091192 -0.0746495 -0.054682786 0.048058709 -439.36098 0 939100 -439.36098 -439.36098 0.0010982095 0.011908129 0.014039444 -0.022652944 -439.36098 0 939200 -439.36098 -439.36098 -0.0001737151 0.00062015349 0.0072419898 -0.0083832886 -439.36098 0 939300 -439.36098 -439.36098 -0.00047694633 0.00094815913 0.0013873812 -0.0037663793 -439.36098 0 939400 -439.36098 -439.36098 4.8070981e-05 0.00038766273 -0.00029913687 5.5687082e-05 -439.36098 0 939500 -439.36098 -439.36098 -2.5907638e-08 1.6709445e-08 -3.7666481e-08 -5.6765878e-08 -439.36098 0 939525 -439.36098 -439.36098 3.5030834e-09 8.3275336e-09 -2.0610132e-09 4.2427299e-09 -439.36098 0 Loop time of 0.467871 on 1 procs for 877 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 = -439.359516533 -439.360978879 -439.360978879 Force two-norm initial, final = 0.842822 1.18859e-11 Force max component initial, final = 0.633056 1.02405e-11 Final line search alpha, max atom move = 1 1.02405e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36153 | 0.36153 | 0.36153 | 0.0 | 77.27 Neigh | 0.026195 | 0.026195 | 0.026195 | 0.0 | 5.60 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 6.91 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.05 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.16 Other | | 0.04681 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 98 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 : 939525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939525 -439.3131 -439.3131 473.90278 124.64841 674.21887 622.84105 -439.3131 0 939600 -439.31558 -439.31558 -3.3592323 -6.6377848 -5.8794186 2.4395067 -439.31558 0 939700 -439.31565 -439.31565 1.767913 4.4781689 1.4243139 -0.59874388 -439.31565 0 939800 -439.31565 -439.31565 -0.17917735 -1.4913952 0.3228149 0.63104825 -439.31565 0 939900 -439.31565 -439.31565 -0.052589647 -0.036110619 -0.24197386 0.12031553 -439.31565 0 940000 -439.31565 -439.31565 -0.0093383336 -0.020885444 0.024874204 -0.032003761 -439.31565 0 940100 -439.31565 -439.31565 0.00018567822 -0.0017940896 -0.00093856735 0.0032896916 -439.31565 0 940200 -439.31565 -439.31565 -0.00015349298 -0.0013347289 0.00077084359 0.00010340636 -439.31565 0 940300 -439.31565 -439.31565 -1.6323558e-06 -1.6939939e-06 -1.4683818e-06 -1.7346917e-06 -439.31565 0 940400 -439.31565 -439.31565 -5.76325e-09 -5.0785827e-09 -9.1188383e-09 -3.0923291e-09 -439.31565 0 940465 -439.31565 -439.31565 2.4705298e-09 2.5314991e-09 3.2036117e-09 1.6764787e-09 -439.31565 0 Loop time of 0.439082 on 1 procs for 940 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 = -439.313099387 -439.315653908 -439.315653908 Force two-norm initial, final = 1.15463 6.18995e-12 Force max component initial, final = 0.828844 3.93787e-12 Final line search alpha, max atom move = 1 3.93787e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33702 | 0.33702 | 0.33702 | 0.0 | 76.76 Neigh | 0.034974 | 0.034974 | 0.034974 | 0.0 | 7.97 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 4.00 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.05 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.18 Other | | 0.04852 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 940465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940465 -439.25147 -439.25147 609.54374 244.42418 820.80397 763.40307 -439.25147 0 940500 -439.25496 -439.25496 -14.045217 -27.106686 -3.9229423 -11.106022 -439.25496 0 940600 -439.25517 -439.25517 -15.496831 -39.760023 -12.697358 5.966887 -439.25517 0 940700 -439.25519 -439.25519 0.13836406 0.93381222 -1.5189673 1.0002472 -439.25519 0 940800 -439.25519 -439.25519 -0.021695476 0.23467481 -0.47494101 0.17517977 -439.25519 0 940900 -439.25519 -439.25519 0.10826877 0.1858512 0.10865971 0.03029541 -439.25519 0 941000 -439.25519 -439.25519 0.044803464 0.046956841 -0.027318215 0.11477177 -439.25519 0 941100 -439.25519 -439.25519 0.014517395 0.0084851376 0.011270978 0.023796071 -439.25519 0 941200 -439.25519 -439.25519 0.008947412 0.0094250979 0.0087481294 0.0086690087 -439.25519 0 941300 -439.25519 -439.25519 1.2915342e-06 1.8572745e-05 -2.035367e-05 5.6555271e-06 -439.25519 0 941400 -439.25519 -439.25519 6.3325956e-08 6.6355338e-08 6.5818144e-08 5.7804386e-08 -439.25519 0 941470 -439.25519 -439.25519 -1.0865234e-09 -2.8901811e-09 3.6165812e-10 -7.3104714e-10 -439.25519 0 Loop time of 0.699303 on 1 procs for 1005 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.251474485 -439.255194259 -439.255194259 Force two-norm initial, final = 1.42922 4.29039e-12 Force max component initial, final = 1.0093 3.55593e-12 Final line search alpha, max atom move = 1 3.55593e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57409 | 0.57409 | 0.57409 | 0.0 | 82.09 Neigh | 0.033469 | 0.033469 | 0.033469 | 0.0 | 4.79 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.75 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.13 Other | | 0.07134 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 136 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 : 941470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941470 -439.1811 -439.1811 659.12509 293.6726 876.17825 807.52441 -439.1811 0 941500 -439.18492 -439.18492 -14.939666 -0.51931962 -6.2936074 -38.00607 -439.18492 0 941600 -439.18539 -439.18539 -153.53251 -223.03752 -110.6121 -126.94791 -439.18539 0 941700 -439.18543 -439.18543 -0.88617142 1.4361915 -2.61904 -1.4756658 -439.18543 0 941800 -439.18543 -439.18543 0.11773003 0.58265564 0.028582492 -0.25804804 -439.18543 0 941900 -439.18543 -439.18543 -0.052845779 -0.38695275 0.16903434 0.059381067 -439.18543 0 942000 -439.18543 -439.18543 -0.012010537 -0.018484069 -0.0021977237 -0.015349817 -439.18543 0 942100 -439.18543 -439.18543 -0.00030637682 -0.00015823633 -0.00028916078 -0.00047173334 -439.18543 0 942200 -439.18543 -439.18543 -1.7306293e-06 -2.1021314e-05 8.9808073e-06 6.8486184e-06 -439.18543 0 942300 -439.18543 -439.18543 3.2647426e-08 1.3914495e-08 4.1634053e-08 4.239373e-08 -439.18543 0 942400 -439.18543 -439.18543 -3.4803732e-09 -1.0607021e-08 1.0259305e-08 -1.0093403e-08 -439.18543 0 942496 -439.18543 -439.18543 5.5256501e-09 3.5176051e-09 3.6026854e-09 9.4566598e-09 -439.18543 0 Loop time of 0.766807 on 1 procs for 1026 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.181103341 -439.185427965 -439.185427965 Force two-norm initial, final = 1.52823 1.36175e-11 Force max component initial, final = 1.07774 1.16346e-11 Final line search alpha, max atom move = 1 1.16346e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54421 | 0.54421 | 0.54421 | 0.0 | 70.97 Neigh | 0.075245 | 0.075245 | 0.075245 | 0.0 | 9.81 Comm | 0.033269 | 0.033269 | 0.033269 | 0.0 | 4.34 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.04 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.1129 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 145 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 : 942496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942496 -439.11163 -439.11163 609.0423 264.35848 816.04774 746.72068 -439.11163 0 942500 -439.11218 -439.11218 -275.26945 -477.46442 -453.71427 105.37033 -439.11218 0 942600 -439.11567 -439.11567 -30.158617 -39.920418 25.366449 -75.921883 -439.11567 0 942700 -439.11572 -439.11572 -3.4319933 -0.14560577 -5.9014244 -4.2489498 -439.11572 0 942800 -439.11572 -439.11572 0.074162599 0.036708814 0.15404361 0.031735375 -439.11572 0 942900 -439.11572 -439.11572 0.0020228302 0.0053043645 0.010864797 -0.010100671 -439.11572 0 943000 -439.11572 -439.11572 -1.932351e-06 -1.2382772e-05 -4.7526691e-05 5.411241e-05 -439.11572 0 943100 -439.11572 -439.11572 -6.6768489e-08 -2.5323938e-07 2.9692581e-07 -2.439919e-07 -439.11572 0 943200 -439.11572 -439.11572 4.0506742e-09 -3.367031e-07 4.8460846e-07 -1.3575334e-07 -439.11572 0 943300 -439.11572 -439.11572 -2.5438199e-08 -5.0697412e-08 3.9804833e-09 -2.9597668e-08 -439.11572 0 943394 -439.11572 -439.11572 4.2941852e-10 -4.1809955e-09 2.8878085e-10 5.1804702e-09 -439.11572 0 Loop time of 0.440816 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 = -439.111626828 -439.115723981 -439.115723981 Force two-norm initial, final = 1.41614 8.47146e-12 Force max component initial, final = 1.00417 6.37616e-12 Final line search alpha, max atom move = 1 6.37616e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32804 | 0.32804 | 0.32804 | 0.0 | 74.42 Neigh | 0.038138 | 0.038138 | 0.038138 | 0.0 | 8.65 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 4.33 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.07 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.19 Other | | 0.05438 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 943394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943394 -439.05509 -439.05509 491.80103 204.41298 661.8314 609.15872 -439.05509 0 943400 -439.0569 -439.0569 -1116.0282 -842.46278 -1191.1271 -1314.4946 -439.0569 0 943500 -439.05831 -439.05831 -38.404368 -35.290204 -35.053357 -44.869543 -439.05831 0 943600 -439.05833 -439.05833 -0.95739508 -1.2356551 -0.54023253 -1.0962976 -439.05833 0 943700 -439.05833 -439.05833 -1.0179363 1.2305965 -1.059722 -3.2246833 -439.05833 0 943800 -439.05833 -439.05833 -0.031207743 -0.055970127 -0.044709385 0.007056282 -439.05833 0 943900 -439.05833 -439.05833 0.00039557825 -0.00013941633 -7.2512529e-05 0.0013986636 -439.05833 0 943930 -439.05833 -439.05833 2.8257103e-06 -5.0241869e-05 -8.2471456e-05 0.00014119046 -439.05833 0 Loop time of 0.318863 on 1 procs for 536 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 = -439.055091168 -439.058332451 -439.058332451 Force two-norm initial, final = 1.14866 3.11268e-07 Force max component initial, final = 0.814733 1.73848e-07 Final line search alpha, max atom move = 1 1.73848e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22075 | 0.22075 | 0.22075 | 0.0 | 69.23 Neigh | 0.043971 | 0.043971 | 0.043971 | 0.0 | 13.79 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 4.70 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.05 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.20 Other | | 0.03836 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 162 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 : 943930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943930 -439.02363 -439.02363 298.34333 120.37275 386.0265 388.63074 -439.02363 0 944000 -439.02518 -439.02518 10.42631 -14.254412 -4.5008045 50.034147 -439.02518 0 944100 -439.02527 -439.02527 -0.8225505 -0.43289498 -0.38242526 -1.6523313 -439.02527 0 944200 -439.02528 -439.02528 -0.86611986 -1.2202447 0.20673682 -1.5848517 -439.02528 0 944300 -439.02528 -439.02528 0.61167585 -0.2109957 1.137061 0.90896228 -439.02528 0 944400 -439.02528 -439.02528 0.21087612 -0.12486392 0.00095982593 0.75653245 -439.02528 0 944500 -439.02528 -439.02528 0.082271405 0.19679992 0.016989837 0.033024461 -439.02528 0 944600 -439.02528 -439.02528 0.067664823 0.025628661 0.071641523 0.10572429 -439.02528 0 944700 -439.02528 -439.02528 0.00011090778 0.0010940518 0.00086427802 -0.0016256065 -439.02528 0 944800 -439.02528 -439.02528 -3.9543122e-07 2.9402632e-06 -1.0301383e-06 -3.0964186e-06 -439.02528 0 944900 -439.02528 -439.02528 5.9298954e-09 -3.4152661e-09 -9.3345321e-10 2.2138406e-08 -439.02528 0 945000 -439.02528 -439.02528 -6.7137131e-10 -5.7678012e-10 -4.7237154e-09 3.2863816e-09 -439.02528 0 945059 -439.02528 -439.02528 4.7749246e-09 8.1260782e-09 5.5558015e-09 6.4289409e-10 -439.02528 0 Loop time of 0.545788 on 1 procs for 1129 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 = -439.023629058 -439.025283543 -439.025283543 Force two-norm initial, final = 0.699595 1.32114e-11 Force max component initial, final = 0.478608 1.00107e-11 Final line search alpha, max atom move = 1 1.00107e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40892 | 0.40892 | 0.40892 | 0.0 | 74.92 Neigh | 0.04118 | 0.04118 | 0.04118 | 0.0 | 7.54 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 4.34 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.20 Other | | 0.07054 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 145 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 : 945059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945059 -439.02281 -439.02281 34.263714 -4.2728577 9.2438961 97.820105 -439.02281 0 945100 -439.02321 -439.02321 1.9876633 29.963124 20.210053 -44.210187 -439.02321 0 945200 -439.02326 -439.02326 24.690922 13.915862 18.04045 42.116455 -439.02326 0 945300 -439.02327 -439.02327 0.17911892 -2.5783014 -3.8258477 6.9415059 -439.02327 0 945400 -439.02328 -439.02328 0.41509446 0.1005304 0.62773805 0.51701492 -439.02328 0 945500 -439.02328 -439.02328 -0.038939933 -0.030970297 -0.035344629 -0.050504874 -439.02328 0 945556 -439.02328 -439.02328 4.6821437e-07 -0.00030509396 0.00027557301 3.0925594e-05 -439.02328 0 Loop time of 0.268083 on 1 procs for 497 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 = -439.022805209 -439.023276799 -439.023276799 Force two-norm initial, final = 0.133821 1.54774e-06 Force max component initial, final = 0.120503 3.75854e-07 Final line search alpha, max atom move = 1 3.75854e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18834 | 0.18834 | 0.18834 | 0.0 | 70.26 Neigh | 0.03461 | 0.03461 | 0.03461 | 0.0 | 12.91 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 4.60 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.10 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.18 Other | | 0.03205 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 126 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 : 945556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945556 -439.05035 -439.05035 -273.37137 -179.25711 -420.6791 -220.17791 -439.05035 0 945600 -439.05158 -439.05158 5.1632113 4.0304823 4.24528 7.2138716 -439.05158 0 945700 -439.05163 -439.05163 -0.44452244 -0.75500388 -0.61412332 0.035559886 -439.05163 0 945800 -439.05164 -439.05164 -7.5302689 -7.9072488 -11.954714 -2.7288439 -439.05164 0 945900 -439.05164 -439.05164 -0.44706736 -0.31642673 -0.22990494 -0.7948704 -439.05164 0 946000 -439.05164 -439.05164 0.010419502 0.0066491371 0.012387189 0.012222178 -439.05164 0 946053 -439.05164 -439.05164 -0.0055101644 -0.0052966666 -0.0059042023 -0.0053296244 -439.05164 0 Loop time of 0.276721 on 1 procs for 497 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 = -439.050348746 -439.051644628 -439.051644628 Force two-norm initial, final = 0.635079 1.18161e-05 Force max component initial, final = 0.518245 7.27365e-06 Final line search alpha, max atom move = 1 7.27365e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19381 | 0.19381 | 0.19381 | 0.0 | 70.04 Neigh | 0.035606 | 0.035606 | 0.035606 | 0.0 | 12.87 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 4.72 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.07 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.18 Other | | 0.03357 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 946053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946053 -439.10047 -439.10047 -484.45486 -301.658 -718.53282 -433.17378 -439.10047 0 946100 -439.10297 -439.10297 -10.934095 -22.372175 -14.808423 4.3783126 -439.10297 0 946200 -439.10307 -439.10307 2.8202668 0.9623154 2.3182515 5.1802337 -439.10307 0 946300 -439.10308 -439.10308 -0.080339543 0.0019084295 0.12998785 -0.37291491 -439.10308 0 946400 -439.10308 -439.10308 -0.29800265 -0.72106137 1.5357703 -1.7087169 -439.10308 0 946500 -439.10308 -439.10308 -0.074303856 -0.087311164 -0.13678323 0.0011828217 -439.10308 0 946600 -439.10308 -439.10308 0.0042304051 0.050023787 0.01652257 -0.053855142 -439.10308 0 946700 -439.10308 -439.10308 0.048715426 0.041130849 0.087610496 0.017404932 -439.10308 0 946800 -439.10308 -439.10308 0.0028943785 -0.038288939 0.045708432 0.0012636423 -439.10308 0 946900 -439.10308 -439.10308 8.0170806e-06 9.4978533e-06 3.6089145e-06 1.0944474e-05 -439.10308 0 947000 -439.10308 -439.10308 -1.2069921e-06 -2.2428283e-06 3.6453739e-07 -1.7426853e-06 -439.10308 0 947032 -439.10308 -439.10308 -4.4765635e-07 -6.648444e-07 -1.8268221e-07 -4.9544244e-07 -439.10308 0 Loop time of 0.482676 on 1 procs for 979 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 = -439.100465517 -439.103077281 -439.103077281 Force two-norm initial, final = 1.11067 1.04944e-09 Force max component initial, final = 0.884974 8.18519e-10 Final line search alpha, max atom move = 1 8.18519e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37022 | 0.37022 | 0.37022 | 0.0 | 76.70 Neigh | 0.029425 | 0.029425 | 0.029425 | 0.0 | 6.10 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 4.09 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.06 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.19 Other | | 0.06206 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 947032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947032 -439.16223 -439.16223 -573.96608 -352.24801 -844.31761 -525.3326 -439.16223 0 947100 -439.16536 -439.16536 -0.07810951 1.44245 0.60356634 -2.2803449 -439.16536 0 947200 -439.16542 -439.16542 -7.9157856 -9.037735 -13.742301 -0.96732105 -439.16542 0 947300 -439.16542 -439.16542 1.3921229 1.0596124 1.0413087 2.0754478 -439.16542 0 947400 -439.16542 -439.16542 0.78708473 0.934238 0.77514438 0.65187182 -439.16542 0 947500 -439.16542 -439.16542 -0.1547832 0.022804862 -0.34095832 -0.14619613 -439.16542 0 947600 -439.16542 -439.16542 -0.042350249 -0.0085826445 -0.072209357 -0.046258745 -439.16542 0 947700 -439.16542 -439.16542 -0.022060982 -0.01012205 0.022146439 -0.078207335 -439.16542 0 947800 -439.16542 -439.16542 -0.00025918982 -5.2731702e-05 -0.0004740028 -0.00025083497 -439.16542 0 947900 -439.16542 -439.16542 -9.808761e-06 7.274562e-05 -1.8306563e-05 -8.386534e-05 -439.16542 0 948000 -439.16542 -439.16542 4.1360183e-08 1.7036941e-06 -7.1828384e-07 -8.6132972e-07 -439.16542 0 948100 -439.16542 -439.16542 -5.3573627e-09 -4.4906123e-09 -1.5315048e-09 -1.0049971e-08 -439.16542 0 948103 -439.16542 -439.16542 -1.3758577e-08 -1.9136592e-08 -1.9126112e-08 -3.0130269e-09 -439.16542 0 Loop time of 0.546915 on 1 procs for 1071 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 = -439.16223083 -439.165423642 -439.165423642 Force two-norm initial, final = 1.3138 3.4419e-11 Force max component initial, final = 1.03952 2.35508e-11 Final line search alpha, max atom move = 1 2.35508e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 77.72 Neigh | 0.031209 | 0.031209 | 0.031209 | 0.0 | 5.71 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 4.05 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.05 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.19 Other | | 0.06713 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 117 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 : 948103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948103 -439.22374 -439.22374 -583.25531 -346.39298 -859.97631 -543.39663 -439.22374 0 948200 -439.22683 -439.22683 6.0539323 -7.4303142 10.768176 14.823935 -439.22683 0 948300 -439.22684 -439.22684 0.83796352 1.4817149 0.2290277 0.80314795 -439.22684 0 948400 -439.22684 -439.22684 -0.4233248 0.026615139 -0.51251924 -0.78407028 -439.22684 0 948500 -439.22685 -439.22685 0.087064815 0.065032059 0.17975803 0.016404359 -439.22685 0 948600 -439.22685 -439.22685 0.014348691 -0.0085606717 0.023323207 0.028283537 -439.22685 0 948700 -439.22685 -439.22685 0.01005845 -0.013356958 -0.022782126 0.066314436 -439.22685 0 948800 -439.22685 -439.22685 0.0026478411 -0.018543999 0.0080918593 0.018395663 -439.22685 0 948900 -439.22685 -439.22685 -0.00055080916 -0.00057376742 -0.00050884795 -0.0005698121 -439.22685 0 949000 -439.22685 -439.22685 2.2882506e-07 3.8752228e-08 3.1729198e-07 3.3043098e-07 -439.22685 0 949100 -439.22685 -439.22685 3.4330901e-09 2.6637229e-09 1.9053938e-09 5.7301536e-09 -439.22685 0 949144 -439.22685 -439.22685 -4.1350952e-09 -4.4830697e-09 -4.021252e-09 -3.9009638e-09 -439.22685 0 Loop time of 0.580474 on 1 procs for 1041 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.22373594 -439.226845109 -439.226845109 Force two-norm initial, final = 1.33807 9.04495e-12 Force max component initial, final = 1.05841 5.51501e-12 Final line search alpha, max atom move = 1 5.51501e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44524 | 0.44524 | 0.44524 | 0.0 | 76.70 Neigh | 0.029312 | 0.029312 | 0.029312 | 0.0 | 5.05 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 3.66 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.04 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.17 Other | | 0.08343 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 115 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 : 949144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949144 -439.27648 -439.27648 -502.66186 -260.08483 -765.98971 -481.91105 -439.27648 0 949200 -439.27883 -439.27883 0.36707885 -12.548588 37.168749 -23.518925 -439.27883 0 949300 -439.27887 -439.27887 -0.16563948 -0.41752301 0.85595839 -0.93535383 -439.27887 0 949400 -439.27888 -439.27888 -0.7365666 -1.0407369 0.064749939 -1.2337129 -439.27888 0 949500 -439.27888 -439.27888 -0.011867436 0.0086087245 -0.061946447 0.017735415 -439.27888 0 949600 -439.27888 -439.27888 -0.036084387 -0.049529339 -0.032203708 -0.026520115 -439.27888 0 949700 -439.27888 -439.27888 -0.024982237 -0.048020649 -0.022936282 -0.0039897796 -439.27888 0 949800 -439.27888 -439.27888 -0.0043328168 -0.0036739342 -0.0092981298 -2.6386429e-05 -439.27888 0 949809 -439.27888 -439.27888 0.00031244641 -0.00017535939 0.00083144258 0.00028125605 -439.27888 0 Loop time of 0.359511 on 1 procs for 665 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 = -439.276479543 -439.278876828 -439.278876828 Force two-norm initial, final = 1.17252 2.7857e-06 Force max component initial, final = 0.942415 1.02314e-06 Final line search alpha, max atom move = 1 1.02314e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27223 | 0.27223 | 0.27223 | 0.0 | 75.72 Neigh | 0.028731 | 0.028731 | 0.028731 | 0.0 | 7.99 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 4.15 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.06 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.20 Other | | 0.0427 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 99 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 : 949809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949809 -439.31541 -439.31541 -370.70627 -129.09952 -610.87249 -372.1468 -439.31541 0 949900 -439.31687 -439.31687 -9.0668788 -9.550859 0.71954676 -18.369324 -439.31687 0 950000 -439.31687 -439.31687 -0.61565915 -1.0567545 -0.56003924 -0.23018374 -439.31687 0 950100 -439.31688 -439.31688 0.0036060643 0.87469274 -0.71103437 -0.15284018 -439.31688 0 950200 -439.31688 -439.31688 0.0063003844 -0.0075388168 0.032069576 -0.0056296055 -439.31688 0 950216 -439.31688 -439.31688 0.064504504 0.069893147 0.091726394 0.031893972 -439.31688 0 Loop time of 0.287147 on 1 procs for 407 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 = -439.315410305 -439.316875609 -439.316875609 Force two-norm initial, final = 0.905039 0.000147828 Force max component initial, final = 0.751358 0.000112845 Final line search alpha, max atom move = 1 0.000112845 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2233 | 0.2233 | 0.2233 | 0.0 | 77.76 Neigh | 0.022746 | 0.022746 | 0.022746 | 0.0 | 7.92 Comm | 0.010414 | 0.010414 | 0.010414 | 0.0 | 3.63 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.17 Other | | 0.03012 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 80 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 : 950216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950216 -439.33767 -439.33767 -232.83699 -4.9133763 -449.04059 -244.55699 -439.33767 0 950300 -439.33837 -439.33837 -0.41542304 9.4693864 -1.0699833 -9.6456723 -439.33837 0 950400 -439.33838 -439.33838 -0.30662321 -0.26506176 -0.36323253 -0.29157534 -439.33838 0 950500 -439.33838 -439.33838 -0.34256299 -0.083240384 -0.34042165 -0.60402694 -439.33838 0 950600 -439.33838 -439.33838 -0.005619381 -0.024856287 0.021397747 -0.013399603 -439.33838 0 950700 -439.33838 -439.33838 -3.5310081e-05 -3.7416375e-05 -6.4100821e-06 -6.2103785e-05 -439.33838 0 950800 -439.33838 -439.33838 -1.0937171e-05 -1.7398448e-05 -6.6343402e-06 -8.7787248e-06 -439.33838 0 950813 -439.33838 -439.33838 -5.3073067e-08 -8.016781e-07 -6.4529023e-08 7.0698792e-07 -439.33838 0 Loop time of 0.319713 on 1 procs for 597 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 = -439.337671455 -439.338377753 -439.338377753 Force two-norm initial, final = 0.635865 2.21999e-09 Force max component initial, final = 0.552197 9.85506e-10 Final line search alpha, max atom move = 1 9.85506e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25281 | 0.25281 | 0.25281 | 0.0 | 79.07 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 4.10 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 3.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.05 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.19 Other | | 0.04082 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 950813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950813 -439.34233 -439.34233 -64.492108 182.94168 -300.83663 -75.58137 -439.34233 0 950900 -439.34258 -439.34258 0.69855918 1.1772353 -0.39943451 1.3178768 -439.34258 0 951000 -439.34258 -439.34258 -0.064701527 -0.10957057 -0.14612108 0.061587067 -439.34258 0 951100 -439.34258 -439.34258 -0.10024786 -0.057419507 -0.16540957 -0.0779145 -439.34258 0 951200 -439.34259 -439.34259 -0.18363529 -0.24660947 -0.60235526 0.29805887 -439.34259 0 951300 -439.34259 -439.34259 0.002145429 -0.019017025 0.024340437 0.0011128749 -439.34259 0 951302 -439.34259 -439.34259 -0.021601321 -0.017444548 -0.026966558 -0.020392856 -439.34259 0 Loop time of 0.220815 on 1 procs for 489 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 = -439.342333024 -439.342585027 -439.342585027 Force two-norm initial, final = 0.445329 4.94764e-05 Force max component initial, final = 0.3699 3.31669e-05 Final line search alpha, max atom move = 1 3.31669e-05 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17329 | 0.17329 | 0.17329 | 0.0 | 78.48 Neigh | 0.0062394 | 0.0062394 | 0.0062394 | 0.0 | 2.83 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 6.17 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.20 Other | | 0.02711 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 951302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951302 -439.32615 -439.32615 216.25994 571.26003 -175.28681 252.80661 -439.32615 0 951400 -439.32737 -439.32737 -1.203263 -0.89955314 -2.8474256 0.13718975 -439.32737 0 951500 -439.32737 -439.32737 -0.19292865 -0.31419713 -0.41630159 0.15171277 -439.32737 0 951600 -439.32738 -439.32738 0.031520267 -0.093166523 0.90280788 -0.71508056 -439.32738 0 951700 -439.32738 -439.32738 -0.00010735438 -8.2565158e-05 1.4484044e-05 -0.00025398204 -439.32738 0 951779 -439.32738 -439.32738 1.0235801e-06 8.4751125e-06 -6.0320179e-06 6.2764568e-07 -439.32738 0 Loop time of 0.321214 on 1 procs for 477 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 = -439.326152956 -439.327376079 -439.327376079 Force two-norm initial, final = 0.808263 2.85653e-08 Force max component initial, final = 0.702378 1.0416e-08 Final line search alpha, max atom move = 1 1.0416e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26628 | 0.26628 | 0.26628 | 0.0 | 82.90 Neigh | 0.016186 | 0.016186 | 0.016186 | 0.0 | 5.04 Comm | 0.0095832 | 0.0095832 | 0.0095832 | 0.0 | 2.98 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.13 Other | | 0.02865 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 951779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951779 -439.28374 -439.28374 580.81714 1086.6338 -57.039963 712.85764 -439.28374 0 951800 -439.28818 -439.28818 22.599174 7.785437 5.3117838 54.700301 -439.28818 0 951900 -439.28847 -439.28847 1.0146709 -5.3082561 10.578561 -2.2262921 -439.28847 0 952000 -439.28849 -439.28849 -0.32344681 -0.20993632 -0.36680914 -0.39359496 -439.28849 0 952100 -439.2885 -439.2885 -0.060509358 -0.081751555 0.042102247 -0.14187877 -439.2885 0 952200 -439.2885 -439.2885 0.077272216 0.0093739984 -0.13505331 0.35749596 -439.2885 0 952300 -439.2885 -439.2885 -0.002101152 -0.015766413 0.00031564875 0.0091473085 -439.2885 0 952396 -439.2885 -439.2885 -0.00077463131 0.0035695587 -0.006681552 0.00078809929 -439.2885 0 Loop time of 0.315321 on 1 procs for 617 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 = -439.283741672 -439.288496585 -439.288496585 Force two-norm initial, final = 1.62315 1.10489e-05 Force max component initial, final = 1.33618 8.22255e-06 Final line search alpha, max atom move = 1 8.22255e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23374 | 0.23374 | 0.23374 | 0.0 | 74.13 Neigh | 0.030005 | 0.030005 | 0.030005 | 0.0 | 9.52 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 4.13 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.06 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.18 Other | | 0.03781 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 129 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 : 952396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952396 -439.21465 -439.21465 907.41917 1527.0353 49.751089 1145.4711 -439.21465 0 952400 -439.21665 -439.21665 -422.02262 -955.34056 -462.18232 151.45501 -439.21665 0 952500 -439.22475 -439.22475 -10.525073 -25.662978 -0.87248435 -5.0397559 -439.22475 0 952600 -439.22484 -439.22484 0.89443408 0.56248492 2.3651114 -0.24429404 -439.22484 0 952700 -439.22484 -439.22484 0.88231159 2.2283232 -0.71392756 1.1325391 -439.22484 0 952800 -439.22485 -439.22485 0.14915532 -0.09698818 -0.11628484 0.66073898 -439.22485 0 952900 -439.22485 -439.22485 0.00013473465 0.00032385187 0.00015456895 -7.421687e-05 -439.22485 0 952928 -439.22485 -439.22485 -1.3995387e-05 -2.5356824e-05 7.4020694e-05 -9.0650031e-05 -439.22485 0 Loop time of 0.567877 on 1 procs for 532 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.214651726 -439.224846962 -439.224846962 Force two-norm initial, final = 2.38498 5.46704e-07 Force max component initial, final = 1.87824 1.25443e-07 Final line search alpha, max atom move = 1 1.25443e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37548 | 0.37548 | 0.37548 | 0.0 | 66.12 Neigh | 0.089037 | 0.089037 | 0.089037 | 0.0 | 15.68 Comm | 0.040914 | 0.040914 | 0.040914 | 0.0 | 7.20 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.06167 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 952928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952928 -439.12912 -439.12912 1078.5382 1705.089 119.86894 1410.6566 -439.12912 0 953000 -439.14351 -439.14351 -96.459939 -90.862498 -103.84095 -94.676371 -439.14351 0 953100 -439.14374 -439.14374 -5.1733602 -5.0539514 -6.2140021 -4.252127 -439.14374 0 953200 -439.14375 -439.14375 -1.2366202 -0.5163358 -1.0548622 -2.1386625 -439.14375 0 953300 -439.14375 -439.14375 2.1703454 1.1553013 3.2110013 2.1447337 -439.14375 0 953400 -439.14375 -439.14375 -0.02473159 0.011180461 -0.032650233 -0.052724998 -439.14375 0 953500 -439.14375 -439.14375 0.00018069217 0.0021919212 0.0019956881 -0.0036455327 -439.14375 0 953511 -439.14375 -439.14375 0.00011293868 0.00020085892 0.00046361759 -0.00032566045 -439.14375 0 Loop time of 0.444585 on 1 procs for 583 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 = -439.129122607 -439.143753409 -439.143753409 Force two-norm initial, final = 2.77095 3.46868e-06 Force max component initial, final = 2.0982 7.08408e-07 Final line search alpha, max atom move = 1 7.08408e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29797 | 0.29797 | 0.29797 | 0.0 | 67.02 Neigh | 0.091522 | 0.091522 | 0.091522 | 0.0 | 20.59 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.44 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.14 Other | | 0.03901 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 953511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953511 -439.03885 -439.03885 795.38833 1025.5786 120.96835 1239.618 -439.03885 0 953600 -439.04994 -439.04994 -29.657314 -4.0405138 -114.12683 29.195403 -439.04994 0 953700 -439.05003 -439.05003 3.7014573 9.4082457 -6.322371 8.0184972 -439.05003 0 953800 -439.05003 -439.05003 -0.43870204 -0.96442931 -0.98733339 0.63565659 -439.05003 0 953900 -439.05003 -439.05003 -0.039110938 0.035776121 -0.099790056 -0.053318879 -439.05003 0 954000 -439.05003 -439.05003 -0.021565166 -0.017391635 0.021249188 -0.068553051 -439.05003 0 954100 -439.05003 -439.05003 -0.10052703 -0.064230304 -0.016250481 -0.22110032 -439.05003 0 954200 -439.05003 -439.05003 -0.0026013177 -0.0027461486 -0.0060480163 0.00099021171 -439.05003 0 954300 -439.05003 -439.05003 3.0260029e-08 -6.2203274e-05 4.4962207e-05 1.7331847e-05 -439.05003 0 954400 -439.05003 -439.05003 -2.6580548e-08 2.063038e-07 -6.4161513e-07 3.5556969e-07 -439.05003 0 954494 -439.05003 -439.05003 9.2546855e-09 -6.8024981e-09 1.8905857e-08 1.5660698e-08 -439.05003 0 Loop time of 0.548215 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 = -439.038846925 -439.050030965 -439.050030965 Force two-norm initial, final = 2.03195 3.21912e-11 Force max component initial, final = 1.52633 2.32975e-11 Final line search alpha, max atom move = 1 2.32975e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41286 | 0.41286 | 0.41286 | 0.0 | 75.31 Neigh | 0.043336 | 0.043336 | 0.043336 | 0.0 | 7.91 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 4.36 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.06 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.20 Other | | 0.06666 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 160 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 : 954494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954494 -438.9344 -438.9344 129.26367 -377.21676 49.486138 715.52163 -438.9344 0 954500 -438.93606 -438.93606 -1349.1119 -1135.5163 -1380.8158 -1531.0038 -438.93606 0 954600 -438.93849 -438.93849 1.6611586 -0.049846193 3.9416128 1.0917092 -438.93849 0 954700 -438.93856 -438.93856 6.9692204 3.2417381 21.009519 -3.3435954 -438.93856 0 954800 -438.93857 -438.93857 0.91300204 -0.24514657 1.5020494 1.4821033 -438.93857 0 954900 -438.93857 -438.93857 -1.4633742 -1.3459313 -2.0098605 -1.034331 -438.93857 0 955000 -438.93857 -438.93857 -0.04479881 -0.024481944 -0.029858569 -0.080055918 -438.93857 0 955100 -438.93857 -438.93857 -0.00033952532 -0.00023869784 -0.00011495815 -0.00066491996 -438.93857 0 955200 -438.93857 -438.93857 6.4301119e-06 9.3867259e-06 1.6133679e-05 -6.2300688e-06 -438.93857 0 955300 -438.93857 -438.93857 -1.4495173e-09 -1.0324928e-08 -1.3246077e-09 7.3009842e-09 -438.93857 0 955359 -438.93857 -438.93857 7.7074326e-09 -2.5750232e-09 2.6682842e-09 2.3029037e-08 -438.93857 0 Loop time of 0.465568 on 1 procs for 865 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 = -438.934395201 -438.938574792 -438.938574792 Force two-norm initial, final = 1.02902 3.14038e-11 Force max component initial, final = 0.881435 2.83586e-11 Final line search alpha, max atom move = 1 2.83586e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33787 | 0.33787 | 0.33787 | 0.0 | 72.57 Neigh | 0.052079 | 0.052079 | 0.052079 | 0.0 | 11.19 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 4.46 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.06 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.17 Other | | 0.05379 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 203 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 : 955359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955359 -438.81288 -438.81288 -292.25548 -1268.9398 -23.049588 415.22291 -438.81288 0 955400 -438.81463 -438.81463 -23.525261 -26.89166 -10.300163 -33.383959 -438.81463 0 955500 -438.81467 -438.81467 -3.3515863 -1.5374026 -0.55254634 -7.96481 -438.81467 0 955600 -438.81468 -438.81468 0.37739347 -0.67558526 0.65898537 1.1487803 -438.81468 0 955700 -438.81468 -438.81468 -0.094646658 -0.061235186 0.015158578 -0.23786337 -438.81468 0 955800 -438.81468 -438.81468 -0.11051104 -0.14760877 -0.086647178 -0.097277166 -438.81468 0 955890 -438.81468 -438.81468 -0.0014320493 -0.0050193842 -0.00097000278 0.001693239 -438.81468 0 Loop time of 0.267967 on 1 procs for 531 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 = -438.812877653 -438.814675587 -438.814675587 Force two-norm initial, final = 1.64825 6.94055e-06 Force max component initial, final = 1.56329 6.1901e-06 Final line search alpha, max atom move = 1 6.1901e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2023 | 0.2023 | 0.2023 | 0.0 | 75.49 Neigh | 0.02085 | 0.02085 | 0.02085 | 0.0 | 7.78 Comm | 0.011801 | 0.011801 | 0.011801 | 0.0 | 4.40 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.06 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.19 Other | | 0.03236 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 955890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955890 -438.69217 -438.69217 -211.88579 -1166.682 -24.252071 555.27672 -438.69217 0 955900 -438.69417 -438.69417 -102.227 -95.385362 -134.85652 -76.439127 -438.69417 0 956000 -438.69452 -438.69452 2.18891 1.9682456 2.6262544 1.9722299 -438.69452 0 956100 -438.69454 -438.69454 -0.77586669 -0.4988806 -3.1249729 1.2962534 -438.69454 0 956200 -438.69454 -438.69454 -0.58043445 -0.59013925 -1.2604703 0.10930621 -438.69454 0 956300 -438.69454 -438.69454 -0.66069164 -1.2716928 -0.32245851 -0.38792361 -438.69454 0 956400 -438.69454 -438.69454 -0.09579138 -0.04312175 -0.13729386 -0.10695853 -438.69454 0 956500 -438.69454 -438.69454 -0.044643839 -0.046030897 -0.040340585 -0.047560033 -438.69454 0 956556 -438.69454 -438.69454 -0.046455362 -0.089896946 -0.020071275 -0.029397866 -438.69454 0 Loop time of 0.35505 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 = -438.692174818 -438.694537587 -438.694537587 Force two-norm initial, final = 1.59868 0.00012191 Force max component initial, final = 1.43704 0.00011084 Final line search alpha, max atom move = 1 0.00011084 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26445 | 0.26445 | 0.26445 | 0.0 | 74.48 Neigh | 0.03229 | 0.03229 | 0.03229 | 0.0 | 9.09 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 4.21 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.06 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.19 Other | | 0.0425 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 114 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 : 956556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956556 -438.69099 -438.69099 5.5692559 -9.113486 -7.6901724 33.511426 -438.69099 0 956600 -438.691 -438.691 -0.28189846 -0.18757054 -0.91567328 0.25754845 -438.691 0 956700 -438.691 -438.691 -0.01809942 0.0093538278 -0.05778002 -0.0058720676 -438.691 0 956800 -438.691 -438.691 -0.036771531 -0.005742665 -0.13928134 0.034709414 -438.691 0 956900 -438.691 -438.691 -0.014648798 0.016620274 -0.069604705 0.0090380374 -438.691 0 957000 -438.691 -438.691 -0.10387425 -0.093898649 -0.089182552 -0.12854156 -438.691 0 957100 -438.691 -438.691 -0.017645738 -0.034365363 -0.038535856 0.019964005 -438.691 0 957200 -438.691 -438.691 -0.0020127458 -0.007914525 -0.0019378254 0.003814113 -438.691 0 957300 -438.691 -438.691 0.00020458965 0.00011453269 0.00025024362 0.00024899264 -438.691 0 957400 -438.691 -438.691 -1.8668613e-05 -1.8449105e-05 -1.7991877e-05 -1.9564855e-05 -438.691 0 957500 -438.691 -438.691 5.1017192e-08 1.8800383e-07 2.7942767e-07 -3.1437993e-07 -438.691 0 957600 -438.691 -438.691 -6.7774939e-09 6.3742942e-08 -1.0244233e-07 1.8366906e-08 -438.691 0 957639 -438.691 -438.691 7.8944846e-09 3.8601849e-08 -4.1187781e-08 2.6269386e-08 -438.691 0 Loop time of 0.533686 on 1 procs for 1083 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 = -438.690994451 -438.691000639 -438.691000639 Force two-norm initial, final = 0.0448397 7.7315e-11 Force max component initial, final = 0.0412718 5.07263e-11 Final line search alpha, max atom move = 1 5.07263e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42691 | 0.42691 | 0.42691 | 0.0 | 79.99 Neigh | 0.0035954 | 0.0035954 | 0.0035954 | 0.0 | 0.67 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 3.79 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.07 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.19 Other | | 0.08158 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 957639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957639 -438.58108 -438.58108 10.343699 -766.24647 20.353839 776.92373 -438.58108 0 957700 -438.58418 -438.58418 -6.3069204 0.48878837 -12.570864 -6.8386857 -438.58418 0 957800 -438.5843 -438.5843 1.9875846 2.152389 1.4125114 2.3978535 -438.5843 0 957900 -438.58431 -438.58431 3.6016613 5.1034295 1.6433349 4.0582196 -438.58431 0 958000 -438.58431 -438.58431 -0.091597125 -0.014855797 -0.2281866 -0.031748974 -438.58431 0 958100 -438.58431 -438.58431 0.021836176 0.036641971 -0.0039255132 0.03279207 -438.58431 0 958138 -438.58431 -438.58431 0.015036086 0.0099263886 0.0061929722 0.028988896 -438.58431 0 Loop time of 0.278351 on 1 procs for 499 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 = -438.581084518 -438.584311892 -438.584311892 Force two-norm initial, final = 1.36087 4.99662e-05 Force max component initial, final = 0.956843 3.56837e-05 Final line search alpha, max atom move = 1 3.56837e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19811 | 0.19811 | 0.19811 | 0.0 | 71.17 Neigh | 0.034477 | 0.034477 | 0.034477 | 0.0 | 12.39 Comm | 0.012851 | 0.012851 | 0.012851 | 0.0 | 4.62 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.18 Other | | 0.03231 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 123 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 : 958138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958138 -438.49323 -438.49323 160.99139 -460.78453 56.839518 886.91917 -438.49323 0 958200 -438.49686 -438.49686 6.5837649 12.793633 13.04328 -6.0856181 -438.49686 0 958300 -438.49696 -438.49696 -1.508389 -8.5961725 0.33948956 3.731516 -438.49696 0 958400 -438.49698 -438.49698 -0.81422462 -0.52369223 -0.28936059 -1.629621 -438.49698 0 958500 -438.49698 -438.49698 -0.061693852 -0.020359903 0.033654886 -0.19837654 -438.49698 0 958600 -438.49698 -438.49698 -0.0047205012 -0.0043053799 -0.00079878234 -0.0090573414 -438.49698 0 958700 -438.49698 -438.49698 -0.0029506746 -0.0034608386 -0.0014812173 -0.0039099679 -438.49698 0 958800 -438.49698 -438.49698 -0.0035367324 -0.0028185515 -0.0031511733 -0.0046404725 -438.49698 0 958900 -438.49698 -438.49698 -2.282727e-08 -3.580226e-07 1.9225598e-07 9.728481e-08 -438.49698 0 959000 -438.49698 -438.49698 3.608809e-08 4.1206713e-08 2.0303154e-08 4.6754402e-08 -438.49698 0 959043 -438.49698 -438.49698 6.931048e-10 4.3336866e-10 3.9239303e-10 1.2535527e-09 -438.49698 0 Loop time of 0.536501 on 1 procs for 905 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 = -438.493232708 -438.496975698 -438.496975698 Force two-norm initial, final = 1.25724 2.53152e-12 Force max component initial, final = 1.09234 1.54336e-12 Final line search alpha, max atom move = 1 1.54336e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41554 | 0.41554 | 0.41554 | 0.0 | 77.45 Neigh | 0.035188 | 0.035188 | 0.035188 | 0.0 | 6.56 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 3.98 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.06 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.18 Other | | 0.06317 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 127 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 : 959043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959043 -438.42727 -438.42727 216.14019 -286.38881 73.895077 860.91432 -438.42727 0 959100 -438.43051 -438.43051 -6.9599108 2.587925 -5.2391298 -18.228528 -438.43051 0 959200 -438.43064 -438.43064 -44.120494 -30.353011 -70.200653 -31.807819 -438.43064 0 959300 -438.43065 -438.43065 -1.5728241 -2.0414399 -4.206651 1.5296185 -438.43065 0 959400 -438.43066 -438.43066 -0.029300312 -0.27850312 -0.92165381 1.112256 -438.43066 0 959500 -438.43066 -438.43066 0.04801891 0.061451499 0.035021215 0.047584016 -438.43066 0 959600 -438.43066 -438.43066 -0.00036002817 -0.0023831631 -2.2221088e-05 0.0013252997 -438.43066 0 959700 -438.43066 -438.43066 0.002266347 0.0024803073 0.0019776413 0.0023410924 -438.43066 0 959702 -438.43066 -438.43066 -0.00040003635 -0.0010068929 -0.0018077705 0.0016145544 -438.43066 0 Loop time of 0.410035 on 1 procs for 659 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 = -438.427273744 -438.43065805 -438.43065805 Force two-norm initial, final = 1.14711 3.32349e-06 Force max component initial, final = 1.06044 2.22684e-06 Final line search alpha, max atom move = 1 2.22684e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3114 | 0.3114 | 0.3114 | 0.0 | 75.95 Neigh | 0.036982 | 0.036982 | 0.036982 | 0.0 | 9.02 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 4.06 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.07 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.16 Other | | 0.04407 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 146 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 : 959702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959702 -438.3805 -438.3805 226.03287 -162.38732 74.763624 765.7223 -438.3805 0 959800 -438.38305 -438.38305 -2.2996737 -7.6390549 -1.1568353 1.896869 -438.38305 0 959900 -438.38309 -438.38309 -1.3407588 -1.5097347 -2.0771068 -0.43543486 -438.38309 0 960000 -438.38309 -438.38309 -0.78705188 -0.67567678 -1.5297675 -0.15571135 -438.38309 0 960100 -438.38309 -438.38309 -0.052445261 -0.014675957 -0.076986048 -0.065673777 -438.38309 0 960200 -438.38309 -438.38309 0.0029021707 -0.023614264 0.016893064 0.015427712 -438.38309 0 960300 -438.38309 -438.38309 0.0019904971 0.0024786116 0.00025024304 0.0032426365 -438.38309 0 960400 -438.38309 -438.38309 5.3174409e-05 -8.8204529e-05 -0.00011042372 0.00035815147 -438.38309 0 960414 -438.38309 -438.38309 -1.5456643e-06 -5.1926793e-07 -5.5906618e-06 1.4729369e-06 -438.38309 0 Loop time of 0.396129 on 1 procs for 712 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -438.380503116 -438.383089082 -438.383089082 Force two-norm initial, final = 0.992731 5.37304e-08 Force max component initial, final = 0.943333 1.08988e-08 Final line search alpha, max atom move = 0.5 5.44942e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29503 | 0.29503 | 0.29503 | 0.0 | 74.48 Neigh | 0.031023 | 0.031023 | 0.031023 | 0.0 | 7.83 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 5.47 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.06 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.19 Other | | 0.04743 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 960414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960414 -438.34877 -438.34877 220.22787 -59.870696 71.783648 648.77067 -438.34877 0 960500 -438.35051 -438.35051 3.5452139 6.4045476 -67.28928 71.520374 -438.35051 0 960600 -438.35058 -438.35058 -0.21335211 -0.54847099 -0.45600082 0.36441548 -438.35058 0 960700 -438.35058 -438.35058 -0.60898669 -0.55639946 -0.41650839 -0.85405222 -438.35058 0 960800 -438.35058 -438.35058 -0.19892643 -0.13511075 -0.47905103 0.017382497 -438.35058 0 960900 -438.35058 -438.35058 -0.059014848 -0.10776828 -0.0045852687 -0.064690995 -438.35058 0 961000 -438.35058 -438.35058 -0.13862992 -0.21491041 -0.17420747 -0.026771871 -438.35058 0 961100 -438.35058 -438.35058 -0.049425893 -0.090346156 -0.046474513 -0.011457009 -438.35058 0 961200 -438.35058 -438.35058 0.0029303481 -0.012064984 0.0053204336 0.015535595 -438.35058 0 961300 -438.35058 -438.35058 5.3531055e-06 1.9628124e-05 -5.4528457e-06 1.884038e-06 -438.35058 0 961400 -438.35058 -438.35058 1.9325927e-06 -3.1634856e-06 1.2559679e-05 -3.5984149e-06 -438.35058 0 961500 -438.35058 -438.35058 -7.2999264e-09 -1.4520598e-07 -2.0317954e-07 3.2648575e-07 -438.35058 0 961600 -438.35058 -438.35058 -3.0537388e-09 4.3889713e-10 -5.173138e-09 -4.4269756e-09 -438.35058 0 961666 -438.35058 -438.35058 4.038563e-09 8.5289676e-09 3.9118044e-09 -3.2508296e-10 -438.35058 0 Loop time of 0.749864 on 1 procs for 1252 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.348769104 -438.350584375 -438.350584375 Force two-norm initial, final = 0.828675 1.181e-11 Force max component initial, final = 0.799372 1.05117e-11 Final line search alpha, max atom move = 1 1.05117e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56972 | 0.56972 | 0.56972 | 0.0 | 75.98 Neigh | 0.065936 | 0.065936 | 0.065936 | 0.0 | 8.79 Comm | 0.028002 | 0.028002 | 0.028002 | 0.0 | 3.73 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.18 Other | | 0.08446 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 134 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 : 961666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961666 -438.32833 -438.32833 194.31948 9.7827123 63.895294 509.28045 -438.32833 0 961700 -438.32936 -438.32936 -12.462919 -30.122802 -10.193416 2.9274631 -438.32936 0 961800 -438.32945 -438.32945 -1.4966251 -1.6534175 4.190828 -7.0272858 -438.32945 0 961900 -438.32946 -438.32946 -1.2437962 -0.046610219 0.062157281 -3.7469355 -438.32946 0 962000 -438.32946 -438.32946 -0.18669979 -0.28960961 -0.31170632 0.041216568 -438.32946 0 962100 -438.32946 -438.32946 0.0026419465 0.019466721 0.0060571009 -0.017597982 -438.32946 0 962200 -438.32946 -438.32946 8.5429384e-05 -0.0050398861 -0.0091889571 0.014485131 -438.32946 0 962300 -438.32946 -438.32946 8.0427571e-06 -0.0025059902 0.0027632751 -0.00023315669 -438.32946 0 962400 -438.32946 -438.32946 -7.0749726e-07 -0.0001812038 -8.1433496e-05 0.0002605148 -438.32946 0 962500 -438.32946 -438.32946 -8.2818784e-09 -1.32108e-09 1.1359862e-07 -1.3712317e-07 -438.32946 0 962600 -438.32946 -438.32946 1.3041933e-10 3.4760654e-09 -1.7433496e-09 -1.3414578e-09 -438.32946 0 962636 -438.32946 -438.32946 -3.6042058e-09 7.1730449e-10 -2.247707e-09 -9.2822149e-09 -438.32946 0 Loop time of 0.633625 on 1 procs for 970 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 = -438.328330327 -438.329460187 -438.329460187 Force two-norm initial, final = 0.649749 1.18381e-11 Force max component initial, final = 0.627588 1.1438e-11 Final line search alpha, max atom move = 1 1.1438e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47543 | 0.47543 | 0.47543 | 0.0 | 75.03 Neigh | 0.026164 | 0.026164 | 0.026164 | 0.0 | 4.13 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.37 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.06 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.16 Other | | 0.1093 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 962636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962636 -438.31671 -438.31671 132.828 27.507083 44.205269 326.77166 -438.31671 0 962700 -438.31721 -438.31721 -9.0630365 -5.3033609 -4.2593323 -17.626416 -438.31721 0 962800 -438.31722 -438.31722 0.64507201 0.63935773 0.63028314 0.66557517 -438.31722 0 962900 -438.31722 -438.31722 -0.90589994 -2.0876711 0.8107526 -1.4407813 -438.31722 0 963000 -438.31722 -438.31722 0.612977 0.52726899 0.68843003 0.62323196 -438.31722 0 963100 -438.31722 -438.31722 -0.040341242 -0.027214407 -0.078894501 -0.014914819 -438.31722 0 963200 -438.31722 -438.31722 0.00019688249 0.00041127305 -0.0018489948 0.0020283692 -438.31722 0 963300 -438.31722 -438.31722 2.4382478e-05 4.641649e-05 2.076097e-05 5.9699752e-06 -438.31722 0 963400 -438.31722 -438.31722 -4.435894e-09 5.5302629e-09 -1.6441586e-08 -2.3963585e-09 -438.31722 0 963408 -438.31722 -438.31722 3.7883426e-08 3.8053682e-08 3.432605e-08 4.1270546e-08 -438.31722 0 Loop time of 0.456701 on 1 procs for 772 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 = -438.316707891 -438.317222315 -438.317222315 Force two-norm initial, final = 0.419949 8.46393e-11 Force max component initial, final = 0.402729 5.08629e-11 Final line search alpha, max atom move = 1 5.08629e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35151 | 0.35151 | 0.35151 | 0.0 | 76.97 Neigh | 0.025647 | 0.025647 | 0.025647 | 0.0 | 5.62 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 4.23 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.06 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.16 Other | | 0.05921 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 963408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963408 -438.31289 -438.31289 46.588146 10.422791 15.511832 113.82982 -438.31289 0 963500 -438.313 -438.313 -6.2467418 -10.781342 -4.0485213 -3.9103622 -438.313 0 963600 -438.313 -438.313 -0.063872049 -1.0912764 2.7536873 -1.854027 -438.313 0 963700 -438.313 -438.313 0.45969851 0.30026326 0.39019544 0.68863682 -438.313 0 963800 -438.313 -438.313 0.11707486 0.213388 0.1380321 -0.00019553653 -438.313 0 963900 -438.313 -438.313 0.078669652 0.046368694 0.065893291 0.12374697 -438.313 0 964000 -438.313 -438.313 0.0026809562 0.0058406118 -0.012560592 0.014762849 -438.313 0 964100 -438.313 -438.313 0.0049953489 0.0049220654 0.0051577051 0.0049062762 -438.313 0 964200 -438.313 -438.313 1.0455091e-05 -9.4301237e-05 -7.1736432e-05 0.00019740294 -438.313 0 964300 -438.313 -438.313 7.9062843e-06 5.3886636e-06 5.3016319e-06 1.3028558e-05 -438.313 0 964400 -438.313 -438.313 1.123192e-08 1.249184e-08 2.9652765e-08 -8.4488434e-09 -438.313 0 964500 -438.313 -438.313 1.2857418e-08 1.4224285e-08 1.5736039e-08 8.6119304e-09 -438.313 0 964571 -438.313 -438.313 1.2194126e-09 7.485172e-10 5.1293092e-10 2.3967898e-09 -438.313 0 Loop time of 0.701277 on 1 procs for 1163 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 = -438.312888432 -438.31300454 -438.31300454 Force two-norm initial, final = 0.149883 3.42104e-12 Force max component initial, final = 0.140301 2.95414e-12 Final line search alpha, max atom move = 1 2.95414e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5556 | 0.5556 | 0.5556 | 0.0 | 79.23 Neigh | 0.021817 | 0.021817 | 0.021817 | 0.0 | 3.11 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 3.55 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.18 Other | | 0.09722 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 54 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 : 964571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964571 -438.31663 -438.31663 -40.535846 -9.2478662 -13.707935 -98.651738 -438.31663 0 964600 -438.31672 -438.31672 3.874008 8.6186445 4.8505929 -1.8472135 -438.31672 0 964700 -438.31673 -438.31673 -2.8285373 1.2014694 -1.2594468 -8.4276344 -438.31673 0 964800 -438.31673 -438.31673 -0.17095435 0.046028531 -0.11330934 -0.44558224 -438.31673 0 964900 -438.31673 -438.31673 -0.2747782 -0.52599036 -0.24908478 -0.049259458 -438.31673 0 965000 -438.31673 -438.31673 -0.062608893 -0.062453004 -0.079355637 -0.04601804 -438.31673 0 965100 -438.31673 -438.31673 -0.013753986 -0.023997757 0.00024998658 -0.017514187 -438.31673 0 965200 -438.31673 -438.31673 -0.005108739 -0.0021525471 -0.013715761 0.00054209091 -438.31673 0 965300 -438.31673 -438.31673 -0.0028371277 -0.0059856724 0.0018448039 -0.0043705146 -438.31673 0 965400 -438.31673 -438.31673 1.0739667e-07 4.2971251e-07 -5.1934791e-08 -5.5587704e-08 -438.31673 0 965500 -438.31673 -438.31673 3.2697962e-09 1.5015807e-08 -2.0101409e-09 -3.1962772e-09 -438.31673 0 965600 -438.31673 -438.31673 1.7749217e-08 2.5166238e-08 1.655936e-08 1.1522053e-08 -438.31673 0 965700 -438.31673 -438.31673 9.422614e-10 -2.5213331e-10 1.8825545e-09 1.196363e-09 -438.31673 0 965740 -438.31673 -438.31673 -5.0346908e-10 -8.5126466e-10 -9.5208843e-11 -5.6393374e-10 -438.31673 0 Loop time of 0.615511 on 1 procs for 1169 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 = -438.316626594 -438.316729048 -438.316729048 Force two-norm initial, final = 0.130896 1.82979e-12 Force max component initial, final = 0.121596 1.04922e-12 Final line search alpha, max atom move = 1 1.04922e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49396 | 0.49396 | 0.49396 | 0.0 | 80.25 Neigh | 0.013035 | 0.013035 | 0.013035 | 0.0 | 2.12 Comm | 0.02365 | 0.02365 | 0.02365 | 0.0 | 3.84 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.07 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.18 Other | | 0.08331 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 965740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965740 -438.32799 -438.32799 -124.12878 -26.519752 -41.735534 -304.13104 -438.32799 0 965800 -438.32844 -438.32844 -1.8472564 -3.2002337 -3.322086 0.98055055 -438.32844 0 965900 -438.32846 -438.32846 0.5899197 1.075957 -0.031104132 0.72490622 -438.32846 0 966000 -438.32846 -438.32846 0.33028644 0.46990625 -0.31519106 0.83614413 -438.32846 0 966100 -438.32846 -438.32846 -0.21620613 -0.45973053 -0.40596421 0.21707636 -438.32846 0 966200 -438.32846 -438.32846 -0.0059203537 -0.01427479 0.016722061 -0.020208331 -438.32846 0 966300 -438.32846 -438.32846 -0.0061681124 -0.0069993905 -0.0047620337 -0.0067429129 -438.32846 0 966400 -438.32846 -438.32846 -0.00087881102 -0.0012831398 -0.00078706428 -0.00056622893 -438.32846 0 966500 -438.32846 -438.32846 0.00017419698 -1.4810461e-05 0.00031715779 0.00022024361 -438.32846 0 966600 -438.32846 -438.32846 2.2473046e-08 2.680026e-08 2.1800264e-08 1.8818614e-08 -438.32846 0 966700 -438.32846 -438.32846 -2.2919129e-09 -4.3086336e-09 -8.8313967e-10 -1.6839655e-09 -438.32846 0 966737 -438.32846 -438.32846 -7.6633727e-10 -4.6645668e-10 -3.2280376e-10 -1.5097514e-09 -438.32846 0 Loop time of 0.699755 on 1 procs for 997 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 = -438.327993205 -438.328460295 -438.328460295 Force two-norm initial, final = 0.391 3.16838e-12 Force max component initial, final = 0.374857 1.86087e-12 Final line search alpha, max atom move = 1 1.86087e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55445 | 0.55445 | 0.55445 | 0.0 | 79.23 Neigh | 0.024932 | 0.024932 | 0.024932 | 0.0 | 3.56 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 5.20 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.04 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.23 Other | | 0.08204 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 966737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966737 -438.34794 -438.34794 -179.49272 -7.0690731 -59.76328 -471.64581 -438.34794 0 966800 -438.34895 -438.34895 -5.2729517 -5.5557781 -15.250083 4.9870056 -438.34895 0 966900 -438.34898 -438.34898 -0.38334182 -0.60453311 -0.66990843 0.12441608 -438.34898 0 967000 -438.34898 -438.34898 1.1422203 1.699693 0.93102358 0.7959442 -438.34898 0 967100 -438.34898 -438.34898 0.19961322 1.0544394 -0.0053763921 -0.45022335 -438.34898 0 967200 -438.34898 -438.34898 -0.080225939 -0.11198074 -0.031183225 -0.09751385 -438.34898 0 967300 -438.34898 -438.34898 -0.0058660917 -0.0022338901 -0.0092775885 -0.0060867964 -438.34898 0 967400 -438.34898 -438.34898 -0.0020106548 -0.00083700146 -0.0029140451 -0.0022809177 -438.34898 0 967500 -438.34898 -438.34898 -1.7447954e-06 -2.2709036e-09 -4.8148594e-06 -4.1725598e-07 -438.34898 0 967544 -438.34898 -438.34898 5.5404506e-09 2.7749574e-08 2.0143543e-08 -3.1271765e-08 -438.34898 0 Loop time of 0.610798 on 1 procs for 807 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 = -438.347944299 -438.348978523 -438.348978523 Force two-norm initial, final = 0.601542 1.04599e-10 Force max component initial, final = 0.581282 3.90973e-11 Final line search alpha, max atom move = 1 3.90973e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46478 | 0.46478 | 0.46478 | 0.0 | 76.09 Neigh | 0.046936 | 0.046936 | 0.046936 | 0.0 | 7.68 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 5.97 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.04 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.14 Other | | 0.06149 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 140 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 : 967544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967544 -438.37903 -438.37903 -197.3649 65.242322 -65.558132 -591.77889 -438.37903 0 967600 -438.3806 -438.3806 -2.8290776 -7.3315112 -0.74464997 -0.41107163 -438.3806 0 967700 -438.38067 -438.38067 2.071884 2.0515028 2.1140456 2.0501037 -438.38067 0 967800 -438.38068 -438.38068 -3.5130302 -4.4705986 -3.955515 -2.112977 -438.38068 0 967900 -438.38068 -438.38068 0.18224985 0.12154401 -0.076339876 0.50154542 -438.38068 0 968000 -438.38068 -438.38068 -0.01752416 -0.022896968 -0.10886555 0.079190034 -438.38068 0 968100 -438.38068 -438.38068 -0.0018513092 -0.039831294 0.093735328 -0.059457961 -438.38068 0 968200 -438.38068 -438.38068 0.00078236547 0.022179559 -0.036768505 0.016936043 -438.38068 0 968300 -438.38068 -438.38068 0.007461008 0.0071220779 0.0043132002 0.010947746 -438.38068 0 968400 -438.38068 -438.38068 0.0030183387 0.0026154557 0.002906674 0.0035328863 -438.38068 0 968500 -438.38068 -438.38068 0.00028314969 0.00030509194 0.00096540944 -0.0004210523 -438.38068 0 968600 -438.38068 -438.38068 -1.7338508e-05 -1.853979e-05 -1.6262239e-05 -1.7213494e-05 -438.38068 0 968700 -438.38068 -438.38068 -9.1716867e-09 1.2000939e-08 -1.6067558e-08 -2.3448441e-08 -438.38068 0 968800 -438.38068 -438.38068 1.3900846e-09 -2.5718e-09 4.3999698e-09 2.3420842e-09 -438.38068 0 968900 -438.38068 -438.38068 6.9311061e-09 7.2800834e-09 3.2888842e-09 1.0224351e-08 -438.38068 0 969000 -438.38068 -438.38068 3.1124657e-09 7.8065645e-09 1.0956511e-09 4.3518155e-10 -438.38068 0 969007 -438.38068 -438.38068 1.2689089e-09 7.705036e-10 -9.3990591e-10 3.9761289e-09 -438.38068 0 Loop time of 0.802486 on 1 procs for 1463 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 = -438.379028896 -438.380679725 -438.380679725 Force two-norm initial, final = 0.756767 5.31615e-12 Force max component initial, final = 0.729256 4.90028e-12 Final line search alpha, max atom move = 1 4.90028e-12 Iterations, force evaluations = 1463 2926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63068 | 0.63068 | 0.63068 | 0.0 | 78.59 Neigh | 0.037974 | 0.037974 | 0.037974 | 0.0 | 4.73 Comm | 0.031678 | 0.031678 | 0.031678 | 0.0 | 3.95 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.21 Other | | 0.1 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 969007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969007 -438.42489 -438.42489 -194.83084 169.59423 -66.619384 -687.46737 -438.42489 0 969100 -438.42715 -438.42715 -4.0891216 -0.949913 1.0188894 -12.336341 -438.42715 0 969200 -438.42721 -438.42721 -7.0645963 -6.2586738 -9.1823164 -5.7527987 -438.42721 0 969300 -438.42722 -438.42722 3.2550403 4.1455272 2.5738172 3.0457765 -438.42722 0 969400 -438.42722 -438.42722 -0.22970826 -0.147317 -0.30330443 -0.23850334 -438.42722 0 969500 -438.42722 -438.42722 -0.002246142 0.0065093313 -0.0050971973 -0.00815056 -438.42722 0 969600 -438.42722 -438.42722 -0.0035105427 0.00035715189 -0.0033634523 -0.0075253276 -438.42722 0 969700 -438.42722 -438.42722 -1.0998793e-05 0.0001031906 -8.5922579e-05 -5.0264404e-05 -438.42722 0 969800 -438.42722 -438.42722 7.5202795e-07 7.9355069e-07 7.0622882e-07 7.5630434e-07 -438.42722 0 969900 -438.42722 -438.42722 7.9769894e-09 -1.211804e-08 1.9894305e-08 1.6154704e-08 -438.42722 0 969905 -438.42722 -438.42722 -9.1870973e-09 -2.2817496e-08 -2.2133649e-08 1.7389853e-08 -438.42722 0 Loop time of 0.629932 on 1 procs for 898 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 = -438.424894615 -438.427218196 -438.427218196 Force two-norm initial, final = 0.89698 6.54368e-11 Force max component initial, final = 0.847059 2.8104e-11 Final line search alpha, max atom move = 1 2.8104e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46621 | 0.46621 | 0.46621 | 0.0 | 74.01 Neigh | 0.052979 | 0.052979 | 0.052979 | 0.0 | 8.41 Comm | 0.038964 | 0.038964 | 0.038964 | 0.0 | 6.19 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.05 Modify | 0.010843 | 0.010843 | 0.010843 | 0.0 | 1.72 Other | | 0.06065 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 186 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 : 969905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969905 -438.48927 -438.48927 -180.23904 292.24466 -66.088799 -766.87297 -438.48927 0 970000 -438.49223 -438.49223 -3.6339844 -4.6952331 -0.95526963 -5.2514505 -438.49223 0 970100 -438.49229 -438.49229 -16.119014 -18.587113 -23.46073 -6.3092001 -438.49229 0 970200 -438.49231 -438.49231 18.346435 7.1341514 7.56328 40.341872 -438.49231 0 970300 -438.49232 -438.49232 0.010217662 -0.043966936 -0.16901183 0.24363175 -438.49232 0 970400 -438.49232 -438.49232 -0.049174184 0.66279507 0.63237809 -1.4426957 -438.49232 0 970500 -438.49232 -438.49232 0.028742713 0.022215048 0.048919848 0.015093243 -438.49232 0 970600 -438.49232 -438.49232 0.001015706 0.000991997 0.0012221142 0.00083300673 -438.49232 0 970700 -438.49232 -438.49232 -6.0052199e-06 -9.7752248e-06 -2.6808513e-06 -5.5595836e-06 -438.49232 0 970800 -438.49232 -438.49232 2.6522615e-08 4.9273527e-08 1.2075827e-08 1.8218491e-08 -438.49232 0 970851 -438.49232 -438.49232 1.8112375e-09 6.0940985e-09 3.2085088e-09 -3.8688949e-09 -438.49232 0 Loop time of 0.66183 on 1 procs for 946 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 = -438.489274051 -438.492316106 -438.492316106 Force two-norm initial, final = 1.03608 1.1863e-11 Force max component initial, final = 0.944759 7.504e-12 Final line search alpha, max atom move = 1 7.504e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46886 | 0.46886 | 0.46886 | 0.0 | 70.84 Neigh | 0.064077 | 0.064077 | 0.064077 | 0.0 | 9.68 Comm | 0.032693 | 0.032693 | 0.032693 | 0.0 | 4.94 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.04 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.15 Other | | 0.09498 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 970851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970851 -438.57501 -438.57501 -129.6355 454.76502 -52.358656 -791.31287 -438.57501 0 970900 -438.57821 -438.57821 -5.8591771 -14.85332 -14.372769 11.648558 -438.57821 0 971000 -438.57839 -438.57839 14.437438 15.86035 -12.130244 39.582207 -438.57839 0 971100 -438.5784 -438.5784 -0.78834292 2.697168 -3.0975379 -1.9646588 -438.5784 0 971200 -438.5784 -438.5784 0.030647067 -0.093468688 0.30980269 -0.12439281 -438.5784 0 971300 -438.5784 -438.5784 0.0048988091 0.0035933388 0.0043564155 0.006746673 -438.5784 0 971400 -438.5784 -438.5784 4.9941399e-06 4.5501189e-06 3.937338e-06 6.4949629e-06 -438.5784 0 971500 -438.5784 -438.5784 4.7540974e-08 5.4920191e-08 4.2894133e-08 4.4808597e-08 -438.5784 0 971600 -438.5784 -438.5784 -4.7742766e-09 1.1993994e-08 2.1299376e-08 -4.76162e-08 -438.5784 0 971650 -438.5784 -438.5784 1.0093434e-09 -7.4764463e-09 1.6380847e-08 -5.8763707e-09 -438.5784 0 Loop time of 0.488208 on 1 procs for 799 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.575005495 -438.578401849 -438.578401849 Force two-norm initial, final = 1.14627 2.34269e-11 Force max component initial, final = 0.974719 2.01782e-11 Final line search alpha, max atom move = 1 2.01782e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36011 | 0.36011 | 0.36011 | 0.0 | 73.76 Neigh | 0.052866 | 0.052866 | 0.052866 | 0.0 | 10.83 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 3.93 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.05 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.18 Other | | 0.05492 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 971650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971650 -438.68114 -438.68114 4.1068125 743.814 -20.198329 -711.29523 -438.68114 0 971700 -438.68394 -438.68394 -21.298334 -16.064676 -17.038147 -30.79218 -438.68394 0 971800 -438.68413 -438.68413 13.364806 36.918412 10.678109 -7.5021035 -438.68413 0 971900 -438.68417 -438.68417 -3.5462567 -7.1482252 -2.2661217 -1.2244232 -438.68417 0 972000 -438.68417 -438.68417 0.01173039 0.31923384 -0.71949218 0.4354495 -438.68417 0 972100 -438.68417 -438.68417 0.22010834 -0.16395652 0.81634757 0.0079339665 -438.68417 0 972200 -438.68417 -438.68417 -0.021950059 -0.041506904 -0.0050218845 -0.019321389 -438.68417 0 972300 -438.68417 -438.68417 -0.033823138 -0.0280066 -0.024452121 -0.049010693 -438.68417 0 972400 -438.68417 -438.68417 0.0021199459 0.015145971 0.0035846078 -0.012370741 -438.68417 0 972439 -438.68417 -438.68417 -0.003479343 -0.0034963658 -0.0031260724 -0.0038155908 -438.68417 0 Loop time of 0.437101 on 1 procs for 789 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 = -438.681140508 -438.684172393 -438.684172393 Force two-norm initial, final = 1.28149 8.20296e-06 Force max component initial, final = 0.916095 4.70175e-06 Final line search alpha, max atom move = 1 4.70175e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32285 | 0.32285 | 0.32285 | 0.0 | 73.86 Neigh | 0.041519 | 0.041519 | 0.041519 | 0.0 | 9.50 Comm | 0.018797 | 0.018797 | 0.018797 | 0.0 | 4.30 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.06 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.18 Other | | 0.05288 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 972439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972439 -438.80203 -438.80203 214.94817 1150.0468 24.247196 -529.44952 -438.80203 0 972500 -438.80421 -438.80421 -2.4199269 8.2330169 6.6247687 -22.117566 -438.80421 0 972600 -438.80434 -438.80434 2.9264034 8.5897165 1.692611 -1.5031174 -438.80434 0 972700 -438.80435 -438.80435 -3.507979 -2.5885345 -3.056 -4.8794024 -438.80435 0 972800 -438.80435 -438.80435 0.1213471 1.2890176 -0.46853203 -0.45644425 -438.80435 0 972900 -438.80435 -438.80435 -0.010549331 -0.015656126 -0.0032375585 -0.01275431 -438.80435 0 973000 -438.80435 -438.80435 -0.0014574858 -0.0055649916 -0.0055214716 0.0067140059 -438.80435 0 973100 -438.80435 -438.80435 -2.2513227e-05 6.4528776e-05 -9.097783e-06 -0.00012297067 -438.80435 0 973160 -438.80435 -438.80435 -2.1732669e-06 -2.943068e-06 -6.067432e-06 2.4906993e-06 -438.80435 0 Loop time of 0.37134 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 = -438.802026413 -438.804349772 -438.804349772 Force two-norm initial, final = 1.56504 9.72801e-09 Force max component initial, final = 1.41637 7.4763e-09 Final line search alpha, max atom move = 1 7.4763e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27987 | 0.27987 | 0.27987 | 0.0 | 75.37 Neigh | 0.032107 | 0.032107 | 0.032107 | 0.0 | 8.65 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 4.11 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.06 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.18 Other | | 0.0432 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 973160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973160 -438.92871 -438.92871 309.66596 1306.4783 31.680687 -409.1611 -438.92871 0 973200 -438.93052 -438.93052 -5.2445925 -3.7524151 -60.631876 48.650514 -438.93052 0 973300 -438.93061 -438.93061 -3.6394482 -5.2285506 2.5747343 -8.2645282 -438.93061 0 973400 -438.93061 -438.93061 11.843392 13.238305 12.352479 9.9393926 -438.93061 0 973500 -438.93061 -438.93061 -0.12653445 -0.11100484 -0.38206526 0.11346677 -438.93061 0 973600 -438.93061 -438.93061 -0.010299112 -0.0091946465 -0.012095873 -0.0096068166 -438.93061 0 973700 -438.93061 -438.93061 -0.0023688484 -0.0041278611 -0.0031805671 0.00020188291 -438.93061 0 973800 -438.93061 -438.93061 -2.8889864e-05 5.9261463e-06 -0.00022781846 0.00013522272 -438.93061 0 973900 -438.93061 -438.93061 -2.8569865e-07 -1.5962834e-06 3.2680906e-06 -2.5289031e-06 -438.93061 0 974000 -438.93061 -438.93061 -2.1373184e-08 -2.3994938e-07 -5.4131424e-08 2.2996125e-07 -438.93061 0 974090 -438.93061 -438.93061 2.9318593e-09 6.397815e-09 -2.1127803e-09 4.5105432e-09 -438.93061 0 Loop time of 0.736883 on 1 procs for 930 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.928712903 -438.93061029 -438.93061029 Force two-norm initial, final = 1.68897 1.12426e-11 Force max component initial, final = 1.6092 7.87162e-12 Final line search alpha, max atom move = 1 7.87162e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56716 | 0.56716 | 0.56716 | 0.0 | 76.97 Neigh | 0.032552 | 0.032552 | 0.032552 | 0.0 | 4.42 Comm | 0.038538 | 0.038538 | 0.038538 | 0.0 | 5.23 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.04 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.15 Other | | 0.09724 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 974090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974090 -439.04338 -439.04338 -108.95042 426.49233 -55.801955 -697.54164 -439.04338 0 974100 -439.04614 -439.04614 48.818382 -442.10985 96.139243 492.42575 -439.04614 0 974200 -439.04771 -439.04771 -9.529219 -9.9636338 -11.3385 -7.2855237 -439.04771 0 974300 -439.04782 -439.04782 4.4430321 1.9426444 6.0591906 5.3272613 -439.04782 0 974400 -439.04783 -439.04783 -2.56482 -2.9415315 -0.31687709 -4.4360516 -439.04783 0 974500 -439.04783 -439.04783 0.31364639 0.28769897 0.26239677 0.39084343 -439.04783 0 974600 -439.04783 -439.04783 0.18209544 0.10648467 0.21825924 0.2215424 -439.04783 0 974700 -439.04783 -439.04783 0.14768478 0.083142148 0.2059392 0.15397299 -439.04783 0 974800 -439.04783 -439.04783 -1.1103565 -1.8091825 -0.088329011 -1.4335581 -439.04783 0 974900 -439.04783 -439.04783 0.033827488 0.027493745 0.035271625 0.038717094 -439.04783 0 975000 -439.04783 -439.04783 0.005101813 0.014628019 -0.013904042 0.014581462 -439.04783 0 975100 -439.04783 -439.04783 0.0022883383 -0.0038425171 0.012886084 -0.0021785517 -439.04783 0 975200 -439.04783 -439.04783 3.8921544e-05 0.00010633688 -0.00041857344 0.0004290012 -439.04783 0 975300 -439.04783 -439.04783 1.6694876e-07 3.3822335e-07 -5.7938919e-09 1.6841683e-07 -439.04783 0 975388 -439.04783 -439.04783 3.0765906e-08 1.1226201e-07 8.6271001e-09 -2.859139e-08 -439.04783 0 Loop time of 0.733979 on 1 procs for 1298 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 = -439.043380648 -439.047834784 -439.047834784 Force two-norm initial, final = 1.03339 1.4648e-10 Force max component initial, final = 0.859335 1.38196e-10 Final line search alpha, max atom move = 1 1.38196e-10 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57008 | 0.57008 | 0.57008 | 0.0 | 77.67 Neigh | 0.047007 | 0.047007 | 0.047007 | 0.0 | 6.40 Comm | 0.028595 | 0.028595 | 0.028595 | 0.0 | 3.90 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.18 Other | | 0.08646 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 178 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 : 975388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975388 -439.13772 -439.13772 -812.3849 -1060.7153 -151.63538 -1224.8041 -439.13772 0 975400 -439.14672 -439.14672 194.99552 235.72942 170.2715 178.98564 -439.14672 0 975500 -439.15028 -439.15028 7.7731927 -17.880457 20.705424 20.49461 -439.15028 0 975600 -439.15045 -439.15045 -6.9984679 -5.1540328 -3.9891671 -11.852204 -439.15045 0 975700 -439.15046 -439.15046 2.6971824 6.3242335 2.4633293 -0.69601566 -439.15046 0 975800 -439.15047 -439.15047 -1.7295153 0.38221346 1.0826164 -6.6533758 -439.15047 0 975900 -439.15047 -439.15047 -0.57638358 -1.0351004 -0.30492322 -0.38912714 -439.15047 0 976000 -439.15048 -439.15048 1.3210162e-05 0.0018769779 -0.016978177 0.01514083 -439.15048 0 976100 -439.15048 -439.15048 1.9768483e-07 -8.0556457e-07 9.0168279e-07 4.9693628e-07 -439.15048 0 976200 -439.15048 -439.15048 -3.5998665e-08 -4.0911353e-08 -9.4617597e-09 -5.7622884e-08 -439.15048 0 976300 -439.15048 -439.15048 -1.8644195e-08 -1.4659773e-09 -5.4747286e-08 2.8067707e-10 -439.15048 0 976314 -439.15048 -439.15048 -3.4935094e-09 -5.0068091e-09 4.5369343e-09 -1.0010653e-08 -439.15048 0 Loop time of 0.587737 on 1 procs for 926 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.137716007 -439.150476181 -439.150476181 Force two-norm initial, final = 2.0427 1.61316e-11 Force max component initial, final = 1.50878 1.23311e-11 Final line search alpha, max atom move = 1 1.23311e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41703 | 0.41703 | 0.41703 | 0.0 | 70.96 Neigh | 0.065759 | 0.065759 | 0.065759 | 0.0 | 11.19 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 3.74 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.04 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.15 Other | | 0.08181 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 242 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 : 976314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976314 -439.22668 -439.22668 -1098.5169 -1746.7557 -140.24645 -1408.5485 -439.22668 0 976400 -439.2437 -439.2437 -14.552118 -13.476432 -7.5635784 -22.616342 -439.2437 0 976500 -439.24393 -439.24393 -5.8183345 -5.1022449 -5.0225486 -7.3302101 -439.24393 0 976600 -439.24395 -439.24395 5.1749008 3.1249552 6.5997032 5.800044 -439.24395 0 976700 -439.24395 -439.24395 -0.30493707 -0.39923013 -0.33180464 -0.18377645 -439.24395 0 976800 -439.24395 -439.24395 -0.35647426 -0.36688132 -0.54424404 -0.15829741 -439.24395 0 976900 -439.24395 -439.24395 -0.038179046 -0.072376256 0.095044697 -0.13720558 -439.24395 0 977000 -439.24395 -439.24395 -0.049068334 0.001642684 -0.037428868 -0.11141882 -439.24395 0 977100 -439.24395 -439.24395 -0.0076499426 -0.015359326 -0.0070278751 -0.00056262649 -439.24395 0 977200 -439.24395 -439.24395 -1.8790343e-05 -6.8084857e-05 -9.5167558e-05 0.00010688138 -439.24395 0 977300 -439.24395 -439.24395 -2.7412715e-08 1.6233586e-06 -3.9083719e-07 -1.3147595e-06 -439.24395 0 977343 -439.24395 -439.24395 -3.2724598e-08 1.0886277e-07 -2.6787243e-07 6.0835863e-08 -439.24395 0 Loop time of 0.730604 on 1 procs for 1029 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 = -439.22667688 -439.24395004 -439.24395004 Force two-norm initial, final = 2.80537 3.66774e-10 Force max component initial, final = 2.15061 3.29347e-10 Final line search alpha, max atom move = 1 3.29347e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51049 | 0.51049 | 0.51049 | 0.0 | 69.87 Neigh | 0.071845 | 0.071845 | 0.071845 | 0.0 | 9.83 Comm | 0.039992 | 0.039992 | 0.039992 | 0.0 | 5.47 Output | 0.025883 | 0.025883 | 0.025883 | 0.0 | 3.54 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.14 Other | | 0.08136 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 208 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 : 977343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977343 -439.31002 -439.31002 -916.3579 -1510.6057 -58.397481 -1180.0705 -439.31002 0 977400 -439.32206 -439.32206 -27.029595 -12.432123 -22.096358 -46.560304 -439.32206 0 977500 -439.32262 -439.32262 -15.905223 -21.700686 -4.0068982 -22.008084 -439.32262 0 977600 -439.32267 -439.32267 2.5472643 0.92161284 5.3107317 1.4094485 -439.32267 0 977700 -439.32267 -439.32267 3.5263248 2.1808218 3.3888754 5.0092772 -439.32267 0 977800 -439.32267 -439.32267 -1.8637298 -2.476012 -0.73096129 -2.384216 -439.32267 0 977900 -439.32267 -439.32267 -0.005500649 -0.024621934 0.0048894986 0.0032304883 -439.32267 0 978000 -439.32267 -439.32267 0.00046270785 0.00035314687 0.00018492539 0.00085005129 -439.32267 0 978084 -439.32267 -439.32267 8.4063047e-07 4.0600137e-06 -2.5754821e-06 1.0373597e-06 -439.32267 0 Loop time of 0.585052 on 1 procs for 741 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 = -439.310021349 -439.322673096 -439.322673096 Force two-norm initial, final = 2.39241 6.06631e-09 Force max component initial, final = 1.85859 4.99701e-09 Final line search alpha, max atom move = 1 4.99701e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32334 | 0.32334 | 0.32334 | 0.0 | 55.27 Neigh | 0.11532 | 0.11532 | 0.11532 | 0.0 | 19.71 Comm | 0.090017 | 0.090017 | 0.090017 | 0.0 | 15.39 Output | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.20 Modify | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 0.44 Other | | 0.05261 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 221 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 : 978084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978084 -439.36862 -439.36862 -641.27563 -1123.1786 33.566223 -834.21454 -439.36862 0 978100 -439.37416 -439.37416 336.13246 346.63138 735.50453 -73.73854 -439.37416 0 978200 -439.37561 -439.37561 -22.757462 2.164728 -17.30416 -53.132954 -439.37561 0 978300 -439.37567 -439.37567 1.037419 6.2201894 -0.07963008 -3.0283024 -439.37567 0 978400 -439.37567 -439.37567 0.52408976 0.31399443 0.49713279 0.76114207 -439.37567 0 978500 -439.37567 -439.37567 -0.025286659 0.21164641 -0.25608285 -0.031423534 -439.37567 0 978576 -439.37567 -439.37567 0.14058786 0.1617386 0.23596974 0.02405526 -439.37567 0 Loop time of 0.287077 on 1 procs for 492 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 = -439.368616043 -439.3756717 -439.3756717 Force two-norm initial, final = 1.7455 0.000368025 Force max component initial, final = 1.38116 0.000289877 Final line search alpha, max atom move = 1 0.000289877 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18944 | 0.18944 | 0.18944 | 0.0 | 65.99 Neigh | 0.049834 | 0.049834 | 0.049834 | 0.0 | 17.36 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 7.83 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.14 Other | | 0.0248 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 141 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 : 978576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978576 -439.39673 -439.39673 -311.4416 -660.63799 132.85894 -406.54574 -439.39673 0 978600 -439.39888 -439.39888 42.752939 79.382607 67.449796 -18.573585 -439.39888 0 978700 -439.39917 -439.39917 -30.7037 -36.761296 -19.507796 -35.842007 -439.39917 0 978800 -439.3992 -439.3992 -4.1845505 -1.8734328 -8.5332143 -2.1470044 -439.3992 0 978900 -439.3992 -439.3992 -0.29059828 -0.26779568 -0.35172521 -0.25227395 -439.3992 0 979000 -439.39921 -439.39921 0.0088472067 0.059594846 0.065825492 -0.098878718 -439.39921 0 979100 -439.39921 -439.39921 -0.0033309544 -0.0086365042 -0.00026917804 -0.001087181 -439.39921 0 979200 -439.39921 -439.39921 -0.00063463735 0.002777568 -0.0064215201 0.0017400401 -439.39921 0 979300 -439.39921 -439.39921 -7.9157333e-05 -6.7839951e-05 -8.1288049e-05 -8.8343998e-05 -439.39921 0 979345 -439.39921 -439.39921 4.9410253e-05 8.0754899e-05 1.3189726e-05 5.4286133e-05 -439.39921 0 Loop time of 0.376701 on 1 procs for 769 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 = -439.396729339 -439.399208444 -439.399208444 Force two-norm initial, final = 0.981779 2.73091e-07 Force max component initial, final = 0.81208 9.9302e-08 Final line search alpha, max atom move = 1 9.9302e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27628 | 0.27628 | 0.27628 | 0.0 | 73.34 Neigh | 0.040475 | 0.040475 | 0.040475 | 0.0 | 10.74 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 4.08 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.18 Other | | 0.04373 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 176 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 : 979345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979345 -439.39617 -439.39617 24.66348 -253.11445 279.04714 48.057753 -439.39617 0 979400 -439.39676 -439.39676 -16.11765 -33.090618 -0.58255148 -14.679781 -439.39676 0 979500 -439.39679 -439.39679 0.98934882 0.23931323 1.9474006 0.78133265 -439.39679 0 979600 -439.3968 -439.3968 -0.61470385 -1.0682031 -0.40843944 -0.367469 -439.3968 0 979700 -439.3968 -439.3968 -0.035132156 -0.001038213 -0.079613256 -0.024744998 -439.3968 0 979800 -439.3968 -439.3968 -0.015750997 -0.0061624205 -0.043786363 0.0026957911 -439.3968 0 979900 -439.3968 -439.3968 -0.16838989 -0.12613018 -0.13129077 -0.24774871 -439.3968 0 980000 -439.3968 -439.3968 0.013195497 0.04237253 -0.015587675 0.012801638 -439.3968 0 980100 -439.3968 -439.3968 0.0010247786 0.0093040582 -0.00080678185 -0.0054229406 -439.3968 0 980200 -439.3968 -439.3968 0.0011245797 -0.001184209 -0.0041852482 0.0087431965 -439.3968 0 980300 -439.3968 -439.3968 0.0048767229 0.0046925732 0.00016947767 0.0097681177 -439.3968 0 980400 -439.3968 -439.3968 -0.00010313379 -0.00084871517 -0.0066121111 0.0071514249 -439.3968 0 980500 -439.3968 -439.3968 4.3860642e-06 7.7517881e-06 5.4295965e-06 -2.3191802e-08 -439.3968 0 980600 -439.3968 -439.3968 6.1468714e-09 -2.459757e-09 2.6921598e-08 -6.0212269e-09 -439.3968 0 980624 -439.3968 -439.3968 8.6036809e-09 6.8863125e-09 1.3496709e-08 5.4280214e-09 -439.3968 0 Loop time of 0.558349 on 1 procs for 1279 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 = -439.39616987 -439.396800606 -439.396800606 Force two-norm initial, final = 0.473699 2.66281e-11 Force max component initial, final = 0.342954 1.6582e-11 Final line search alpha, max atom move = 1 1.6582e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44095 | 0.44095 | 0.44095 | 0.0 | 78.97 Neigh | 0.027315 | 0.027315 | 0.027315 | 0.0 | 4.89 Comm | 0.02196 | 0.02196 | 0.02196 | 0.0 | 3.93 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.04 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.19 Other | | 0.06683 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 980624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980624 -439.37152 -439.37152 289.76779 -7.8169528 478.86775 398.25258 -439.37152 0 980700 -439.37271 -439.37271 -10.581959 -21.939663 28.883392 -38.689606 -439.37271 0 980800 -439.37273 -439.37273 -5.1177793 1.0390784 -4.4011733 -11.991243 -439.37273 0 980900 -439.37273 -439.37273 -0.19084093 -0.32933141 -0.094522364 -0.14866902 -439.37273 0 981000 -439.37273 -439.37273 0.33063684 0.80508826 0.59946946 -0.4126472 -439.37273 0 981100 -439.37274 -439.37274 0.02382345 0.025420377 0.022499031 0.023550943 -439.37274 0 981154 -439.37274 -439.37274 0.0012058433 -0.0027691362 0.0011814847 0.0052051815 -439.37274 0 Loop time of 0.266462 on 1 procs for 530 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 = -439.371516145 -439.372735024 -439.372735024 Force two-norm initial, final = 0.776448 9.04937e-06 Force max component initial, final = 0.588543 6.39749e-06 Final line search alpha, max atom move = 1 6.39749e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19672 | 0.19672 | 0.19672 | 0.0 | 73.83 Neigh | 0.029726 | 0.029726 | 0.029726 | 0.0 | 11.16 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 4.06 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.04 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.17 Other | | 0.02864 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 981154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981154 -439.3265 -439.3265 478.70267 126.56753 674.10238 635.43811 -439.3265 0 981200 -439.32887 -439.32887 27.266382 11.96283 43.956402 25.879913 -439.32887 0 981300 -439.329 -439.329 -3.388817 25.067149 -18.796352 -16.437248 -439.329 0 981400 -439.32901 -439.32901 1.1162495 1.3438548 1.5275322 0.47736132 -439.32901 0 981500 -439.32901 -439.32901 -0.043533448 -0.05505301 0.025029428 -0.10057676 -439.32901 0 981600 -439.32901 -439.32901 0.038154834 0.084959119 -0.033225231 0.062730615 -439.32901 0 981700 -439.32901 -439.32901 0.014490653 -0.0090164728 0.020293395 0.032195036 -439.32901 0 981800 -439.32901 -439.32901 0.012412393 -0.01244122 0.013254089 0.036424308 -439.32901 0 981900 -439.32901 -439.32901 0.00071333678 0.0011600356 0.0020714359 -0.0010914612 -439.32901 0 982000 -439.32901 -439.32901 7.1407883e-10 2.0878537e-05 -2.4629858e-05 3.7534639e-06 -439.32901 0 982100 -439.32901 -439.32901 2.8419269e-06 3.8386687e-06 3.8808453e-06 8.0626673e-07 -439.32901 0 982200 -439.32901 -439.32901 -7.8095415e-08 1.6365308e-06 -1.8880976e-06 1.7280588e-08 -439.32901 0 982300 -439.32901 -439.32901 7.5714564e-09 6.9687571e-08 1.3148383e-08 -6.0121585e-08 -439.32901 0 982328 -439.32901 -439.32901 -3.5238228e-09 -5.3207175e-09 1.3332927e-08 -1.8583678e-08 -439.32901 0 Loop time of 0.573579 on 1 procs for 1174 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 = -439.326501515 -439.329006439 -439.329006439 Force two-norm initial, final = 1.16532 3.41355e-11 Force max component initial, final = 0.828616 2.28452e-11 Final line search alpha, max atom move = 1 2.28452e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45032 | 0.45032 | 0.45032 | 0.0 | 78.51 Neigh | 0.033659 | 0.033659 | 0.033659 | 0.0 | 5.87 Comm | 0.02204 | 0.02204 | 0.02204 | 0.0 | 3.84 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.05 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.19 Other | | 0.06621 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 134 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 : 982328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982328 -439.2652 -439.2652 624.38382 248.60834 832.28551 792.25759 -439.2652 0 982400 -439.26884 -439.26884 0.34275181 2.4980257 3.4450712 -4.9148416 -439.26884 0 982500 -439.26894 -439.26894 -1.2723664 -0.20453134 -0.31609461 -3.2964733 -439.26894 0 982600 -439.26895 -439.26895 -0.51040715 -1.351843 0.4737426 -0.65312101 -439.26895 0 982700 -439.26895 -439.26895 -0.096736917 -0.10206081 -0.080406142 -0.1077438 -439.26895 0 982800 -439.26895 -439.26895 0.011996679 -0.010828317 0.029589353 0.017229 -439.26895 0 982900 -439.26895 -439.26895 0.0062731894 0.026450602 0.0047468188 -0.012377853 -439.26895 0 983000 -439.26895 -439.26895 -0.48911962 -0.69963024 -0.4223845 -0.34534412 -439.26895 0 983100 -439.26895 -439.26895 1.8923217e-05 0.00017472924 8.3518493e-07 -0.00011879478 -439.26895 0 983200 -439.26895 -439.26895 -4.507471e-06 2.1839338e-06 -7.3758811e-06 -8.3304657e-06 -439.26895 0 983228 -439.26895 -439.26895 1.4225675e-06 6.5376468e-06 -1.0416302e-06 -1.2283139e-06 -439.26895 0 Loop time of 0.449081 on 1 procs for 900 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 = -439.265200912 -439.268945388 -439.268945388 Force two-norm initial, final = 1.46465 9.37975e-09 Force max component initial, final = 1.02331 8.04273e-09 Final line search alpha, max atom move = 1 8.04273e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33625 | 0.33625 | 0.33625 | 0.0 | 74.88 Neigh | 0.044317 | 0.044317 | 0.044317 | 0.0 | 9.87 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 4.11 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.06 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.18 Other | | 0.049 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 182 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 : 983228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983228 -439.19302 -439.19302 720.60201 348.71481 940.30504 872.78617 -439.19302 0 983300 -439.19767 -439.19767 -13.545767 -14.764132 -4.9788631 -20.894306 -439.19767 0 983400 -439.19781 -439.19781 -8.8952593 -14.203925 -4.5803211 -7.9015315 -439.19781 0 983500 -439.19782 -439.19782 -0.98530813 -0.22389446 -0.55658889 -2.175441 -439.19782 0 983600 -439.19782 -439.19782 -0.74382334 -0.87729968 -0.96050912 -0.39366122 -439.19782 0 983700 -439.19782 -439.19782 0.0013656402 0.0010464894 0.0060392889 -0.0029888578 -439.19782 0 983800 -439.19782 -439.19782 0.0030726389 0.0067601507 0.0034168081 -0.00095904198 -439.19782 0 983826 -439.19782 -439.19782 0.0021382647 0.00075035842 0.0039772341 0.0016872014 -439.19782 0 Loop time of 0.293431 on 1 procs for 598 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 = -439.193024704 -439.197822243 -439.197822243 Force two-norm initial, final = 1.65548 5.56807e-06 Force max component initial, final = 1.15649 4.89155e-06 Final line search alpha, max atom move = 1 4.89155e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20376 | 0.20376 | 0.20376 | 0.0 | 69.44 Neigh | 0.044399 | 0.044399 | 0.044399 | 0.0 | 15.13 Comm | 0.013136 | 0.013136 | 0.013136 | 0.0 | 4.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.18 Other | | 0.03151 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 983826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983826 -439.11867 -439.11867 689.81715 344.92285 901.21493 823.31367 -439.11867 0 983900 -439.12351 -439.12351 27.654461 9.6367006 25.106514 48.220169 -439.12351 0 984000 -439.12363 -439.12363 -10.607685 -18.554783 -11.266538 -2.0017332 -439.12363 0 984100 -439.12364 -439.12364 0.10351965 0.33567283 -0.22069577 0.19558188 -439.12364 0 984200 -439.12364 -439.12364 -0.0067102818 -0.01922945 0.020544782 -0.021446177 -439.12364 0 984300 -439.12364 -439.12364 0.01003133 0.020749141 0.0018148347 0.0075300149 -439.12364 0 984400 -439.12364 -439.12364 0.00013344001 0.00011755401 0.00014042853 0.00014233748 -439.12364 0 984500 -439.12364 -439.12364 1.2721514e-06 -3.5109572e-08 2.9420688e-06 9.0949509e-07 -439.12364 0 984547 -439.12364 -439.12364 -3.9312641e-06 -4.3400191e-06 -3.63248e-06 -3.821293e-06 -439.12364 0 Loop time of 0.32924 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 = -439.118674729 -439.123638324 -439.123638324 Force two-norm initial, final = 1.57933 8.40934e-09 Force max component initial, final = 1.10887 5.3432e-09 Final line search alpha, max atom move = 1 5.3432e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23969 | 0.23969 | 0.23969 | 0.0 | 72.80 Neigh | 0.037433 | 0.037433 | 0.037433 | 0.0 | 11.37 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 4.28 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.05 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.17 Other | | 0.03731 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 984547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984547 -439.05519 -439.05519 517.01899 232.37676 683.00633 635.67388 -439.05519 0 984600 -439.05884 -439.05884 -6.2063654 -5.7543902 34.638025 -47.502731 -439.05884 0 984700 -439.05904 -439.05904 -0.79289099 -2.4391137 -1.2162494 1.2766901 -439.05904 0 984800 -439.05905 -439.05905 -1.7491652 -3.3437815 1.9945385 -3.8982525 -439.05905 0 984900 -439.05905 -439.05905 0.19334142 2.8415029 -0.36271861 -1.89876 -439.05905 0 985000 -439.05905 -439.05905 0.017397866 -1.9255154e-05 0.024739542 0.027473311 -439.05905 0 985100 -439.05905 -439.05905 4.4746736e-05 -0.00013420832 0.00048050041 -0.00021205188 -439.05905 0 985200 -439.05905 -439.05905 -0.00011310631 -0.00016517116 -8.3915208e-05 -9.0232551e-05 -439.05905 0 985300 -439.05905 -439.05905 -1.7415218e-07 3.929964e-06 -5.9411024e-06 1.4886818e-06 -439.05905 0 985400 -439.05905 -439.05905 2.1286448e-08 6.5520165e-08 -3.9104434e-08 3.7443613e-08 -439.05905 0 985500 -439.05905 -439.05905 -9.2578773e-09 -9.3773621e-09 -1.7764915e-09 -1.6619778e-08 -439.05905 0 985537 -439.05905 -439.05905 -4.5636578e-09 -1.1141003e-08 -7.2727357e-13 -2.549243e-09 -439.05905 0 Loop time of 0.424961 on 1 procs for 990 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 = -439.055191614 -439.059053645 -439.059053645 Force two-norm initial, final = 1.19772 1.52612e-11 Force max component initial, final = 0.84076 1.37218e-11 Final line search alpha, max atom move = 1 1.37218e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32129 | 0.32129 | 0.32129 | 0.0 | 75.60 Neigh | 0.034273 | 0.034273 | 0.034273 | 0.0 | 8.06 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 4.17 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.05 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.19 Other | | 0.05067 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 146 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 : 985537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985537 -439.01778 -439.01778 304.26462 125.39419 389.32451 398.07514 -439.01778 0 985600 -439.01977 -439.01977 -25.019634 -41.818497 -34.070125 0.82972102 -439.01977 0 985700 -439.01989 -439.01989 5.8685711 2.3308144 1.3495739 13.925325 -439.01989 0 985800 -439.01991 -439.01991 0.40695682 0.36600715 0.46480892 0.39005439 -439.01991 0 985900 -439.01991 -439.01991 -0.0078010551 -0.027998044 -0.025558 0.030152878 -439.01991 0 986000 -439.01991 -439.01991 0.0045262215 -0.011402598 -0.0031772812 0.028158544 -439.01991 0 986053 -439.01991 -439.01991 -0.0081902714 -0.013290167 -0.0052679405 -0.0060127061 -439.01991 0 Loop time of 0.246729 on 1 procs for 516 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 = -439.017775359 -439.019906817 -439.019906817 Force two-norm initial, final = 0.711443 1.91546e-05 Force max component initial, final = 0.490242 1.6374e-05 Final line search alpha, max atom move = 1 1.6374e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17307 | 0.17307 | 0.17307 | 0.0 | 70.14 Neigh | 0.033669 | 0.033669 | 0.033669 | 0.0 | 13.65 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 4.59 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.06 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.17 Other | | 0.02809 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 139 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 : 986053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986053 -439.01598 -439.01598 -5.3456489 -41.44321 -31.862964 57.269227 -439.01598 0 986100 -439.01693 -439.01693 -17.545754 -8.7689672 -10.094723 -33.773573 -439.01693 0 986200 -439.01708 -439.01708 -56.599869 -34.546514 -62.538815 -72.714278 -439.01708 0 986300 -439.0171 -439.0171 3.2075035 2.5871831 15.927412 -8.8920845 -439.0171 0 986400 -439.01715 -439.01715 -0.55974593 0.63640716 -1.727717 -0.58792791 -439.01715 0 986500 -439.01715 -439.01715 0.18995293 0.31986652 0.13251364 0.11747863 -439.01715 0 986600 -439.01715 -439.01715 0.022425284 -0.047331482 0.053270079 0.061337256 -439.01715 0 986700 -439.01715 -439.01715 0.066123736 0.086304073 0.024271942 0.087795192 -439.01715 0 986787 -439.01715 -439.01715 0.0041242817 0.002613226 0.0050994168 0.0046602023 -439.01715 0 Loop time of 0.355687 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 = -439.015981965 -439.017145843 -439.017145843 Force two-norm initial, final = 0.121345 9.25685e-06 Force max component initial, final = 0.0705561 6.28304e-06 Final line search alpha, max atom move = 1 6.28304e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24935 | 0.24935 | 0.24935 | 0.0 | 70.10 Neigh | 0.049972 | 0.049972 | 0.049972 | 0.0 | 14.05 Comm | 0.016106 | 0.016106 | 0.016106 | 0.0 | 4.53 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.05 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.18 Other | | 0.03941 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 206 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 : 986787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986787 -439.04871 -439.04871 -323.46466 -229.20381 -469.41054 -271.77965 -439.04871 0 986800 -439.05007 -439.05007 -41.052906 -16.133185 -29.635825 -77.389707 -439.05007 0 986900 -439.05052 -439.05052 -3.7953107 -8.1087219 -1.837633 -1.4395772 -439.05052 0 987000 -439.05054 -439.05054 -0.65567084 -0.96815513 6.5973089 -7.5961662 -439.05054 0 987100 -439.05054 -439.05054 -1.235202 -1.1299253 -0.63267626 -1.9430045 -439.05054 0 987200 -439.05054 -439.05054 -0.00016809701 0.0036326654 -0.0072138293 0.0030768729 -439.05054 0 987300 -439.05054 -439.05054 -3.4401955e-06 0.00018966047 -0.0002017607 1.7796465e-06 -439.05054 0 987400 -439.05054 -439.05054 1.1923723e-09 1.0103986e-07 -3.1125902e-08 -6.633684e-08 -439.05054 0 987500 -439.05054 -439.05054 -2.8220964e-09 -7.6917373e-09 -4.058631e-09 3.284079e-09 -439.05054 0 987598 -439.05054 -439.05054 -7.0407564e-09 -7.6309766e-09 -8.5815784e-09 -4.9097141e-09 -439.05054 0 Loop time of 0.353492 on 1 procs for 811 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 = -439.048712735 -439.050542165 -439.050542165 Force two-norm initial, final = 0.735656 1.57199e-11 Force max component initial, final = 0.578343 1.05725e-11 Final line search alpha, max atom move = 1 1.05725e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26692 | 0.26692 | 0.26692 | 0.0 | 75.51 Neigh | 0.027428 | 0.027428 | 0.027428 | 0.0 | 7.76 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 4.21 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.05 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.20 Other | | 0.04337 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 123 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 : 987598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987598 -439.10459 -439.10459 -547.23348 -378.7985 -784.71989 -478.18206 -439.10459 0 987600 -439.10482 -439.10482 9.1921107 22.82816 22.463335 -17.715162 -439.10482 0 987700 -439.10804 -439.10804 -7.5776346 0.38644986 -3.5928965 -19.526457 -439.10804 0 987800 -439.10808 -439.10808 -0.156717 -0.32071784 -0.26269201 0.11325886 -439.10808 0 987900 -439.10809 -439.10809 0.12423123 -0.088348721 0.4709202 -0.0098778 -439.10809 0 988000 -439.10809 -439.10809 -0.077545316 -0.17259948 -0.037083228 -0.022953238 -439.10809 0 988100 -439.10809 -439.10809 -0.031091383 -0.031766975 -0.034487973 -0.027019202 -439.10809 0 988200 -439.10809 -439.10809 -0.01522379 -0.020833678 -0.021153726 -0.0036839651 -439.10809 0 988300 -439.10809 -439.10809 -0.017203595 -0.017729656 0.014862166 -0.048743296 -439.10809 0 988400 -439.10809 -439.10809 1.9458121e-05 -1.1480393e-05 3.3900041e-05 3.5954714e-05 -439.10809 0 988500 -439.10809 -439.10809 3.4371807e-06 7.2413184e-06 3.3977849e-06 -3.2756125e-07 -439.10809 0 988600 -439.10809 -439.10809 7.1864842e-08 1.7754788e-07 -1.1578279e-08 4.962493e-08 -439.10809 0 988700 -439.10809 -439.10809 -5.8666863e-09 -1.0605425e-08 -3.8590155e-09 -3.1356182e-09 -439.10809 0 988800 -439.10809 -439.10809 -2.162998e-10 -4.7653294e-10 -1.075173e-10 -6.4849158e-11 -439.10809 0 988850 -439.10809 -439.10809 -1.7528227e-09 -2.4084854e-09 -1.8900883e-09 -9.5989445e-10 -439.10809 0 Loop time of 0.549054 on 1 procs for 1252 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 = -439.104588821 -439.108085726 -439.108085726 Force two-norm initial, final = 1.23796 4.14431e-12 Force max component initial, final = 0.966523 2.96515e-12 Final line search alpha, max atom move = 1 2.96515e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42652 | 0.42652 | 0.42652 | 0.0 | 77.68 Neigh | 0.030254 | 0.030254 | 0.030254 | 0.0 | 5.51 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 4.17 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.05 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.21 Other | | 0.06797 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 117 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 : 988850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988850 -439.17009 -439.17009 -638.87542 -438.70593 -921.47081 -556.44953 -439.17009 0 988900 -439.17385 -439.17385 -6.0278257 -8.5506374 -8.8911801 -0.64165959 -439.17385 0 989000 -439.17399 -439.17399 -3.4983951 -9.2318883 -4.11254 2.8492431 -439.17399 0 989100 -439.17399 -439.17399 -0.0091470552 0.0630499 -0.075386565 -0.0151045 -439.17399 0 989200 -439.17399 -439.17399 0.020895596 0.020620551 0.018704749 0.023361487 -439.17399 0 989268 -439.17399 -439.17399 -0.00078996569 -0.001214171 0.00081344903 -0.001969175 -439.17399 0 Loop time of 0.209936 on 1 procs for 418 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 = -439.17008715 -439.173994285 -439.173994285 Force two-norm initial, final = 1.44637 3.21322e-06 Force max component initial, final = 1.13449 2.4233e-06 Final line search alpha, max atom move = 1 2.4233e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14823 | 0.14823 | 0.14823 | 0.0 | 70.61 Neigh | 0.025339 | 0.025339 | 0.025339 | 0.0 | 12.07 Comm | 0.0084512 | 0.0084512 | 0.0084512 | 0.0 | 4.03 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.04 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.16 Other | | 0.0275 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 989268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989268 -439.23298 -439.23298 -596.09036 -382.83188 -883.82898 -521.61022 -439.23298 0 989300 -439.236 -439.236 -155.50524 -206.69398 -173.1407 -86.681023 -439.236 0 989400 -439.23619 -439.23619 -3.2572001 1.1301545 0.66879135 -11.570546 -439.23619 0 989500 -439.23619 -439.23619 -0.86413581 -1.2098124 -0.36253571 -1.0200593 -439.23619 0 989600 -439.23619 -439.23619 0.20252477 0.19843207 0.19503895 0.21410328 -439.23619 0 989700 -439.23619 -439.23619 0.11557673 0.11034458 0.11479012 0.12159547 -439.23619 0 989767 -439.23619 -439.23619 -9.1749048e-06 -1.5444861e-05 -1.7230589e-05 5.1507354e-06 -439.23619 0 Loop time of 0.251674 on 1 procs for 499 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 = -439.232984587 -439.236194761 -439.236194761 Force two-norm initial, final = 1.36246 6.37902e-08 Force max component initial, final = 1.08769 2.12084e-08 Final line search alpha, max atom move = 1 2.12084e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17838 | 0.17838 | 0.17838 | 0.0 | 70.88 Neigh | 0.031927 | 0.031927 | 0.031927 | 0.0 | 12.69 Comm | 0.015899 | 0.015899 | 0.015899 | 0.0 | 6.32 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.16 Other | | 0.02497 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 138 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 : 989767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989767 -439.28554 -439.28554 -477.67424 -259.66514 -748.87661 -424.48097 -439.28554 0 989800 -439.28755 -439.28755 35.162151 49.19201 -11.170437 67.46488 -439.28755 0 989900 -439.28764 -439.28764 4.1385334 2.4969534 6.6369816 3.2816651 -439.28764 0 990000 -439.28764 -439.28764 0.0083425273 -0.06079607 -0.062210179 0.14803383 -439.28764 0 990100 -439.28764 -439.28764 -0.033167826 -0.084138964 -0.052829655 0.037465141 -439.28764 0 990200 -439.28764 -439.28764 0.034161971 0.054826107 0.043814379 0.0038454274 -439.28764 0 990228 -439.28764 -439.28764 0.00084609023 0.0063442411 -0.0019870686 -0.0018189018 -439.28764 0 Loop time of 0.214368 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 = -439.285544803 -439.287641367 -439.287641367 Force two-norm initial, final = 1.11804 8.80869e-06 Force max component initial, final = 0.921277 7.8015e-06 Final line search alpha, max atom move = 1 7.8015e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1593 | 0.1593 | 0.1593 | 0.0 | 74.31 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 10.43 Comm | 0.0087659 | 0.0087659 | 0.0087659 | 0.0 | 4.09 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.18 Other | | 0.02348 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 990228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990228 -439.32318 -439.32318 -340.04899 -128.22074 -586.45525 -305.47098 -439.32318 0 990300 -439.32432 -439.32432 -24.84337 -14.234227 -30.968345 -29.327539 -439.32432 0 990400 -439.32433 -439.32433 -3.0591928 -3.3544449 -3.9668617 -1.8562719 -439.32433 0 990500 -439.32433 -439.32433 0.3585228 0.57661092 0.016863804 0.48209369 -439.32433 0 990600 -439.32433 -439.32433 0.0033298357 -0.00020157302 0.00035606812 0.0098350121 -439.32433 0 990700 -439.32433 -439.32433 0.026953342 0.028209247 0.010106949 0.04254383 -439.32433 0 990800 -439.32433 -439.32433 0.00075455658 -3.0984333e-05 0.0042238404 -0.0019291864 -439.32433 0 990900 -439.32433 -439.32433 0.00086281896 0.00027104916 -0.00063515565 0.0029525634 -439.32433 0 991000 -439.32433 -439.32433 0.00044904012 0.00044300543 0.00064402631 0.00026008863 -439.32433 0 991100 -439.32433 -439.32433 1.0520154e-06 -1.9431805e-05 -1.3975012e-05 3.6562863e-05 -439.32433 0 991200 -439.32433 -439.32433 1.2807524e-07 1.0192639e-07 1.0579561e-07 1.7650372e-07 -439.32433 0 991246 -439.32433 -439.32433 1.1400068e-08 9.2992308e-09 2.3700042e-08 1.2009311e-09 -439.32433 0 Loop time of 0.479951 on 1 procs for 1018 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 = -439.323183171 -439.324331667 -439.324331667 Force two-norm initial, final = 0.836943 3.39074e-11 Force max component initial, final = 0.721266 2.91545e-11 Final line search alpha, max atom move = 1 2.91545e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36436 | 0.36436 | 0.36436 | 0.0 | 75.92 Neigh | 0.034375 | 0.034375 | 0.034375 | 0.0 | 7.16 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 3.65 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.18 Other | | 0.06265 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 991246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991246 -439.34397 -439.34397 -186.6178 11.966843 -404.53658 -167.28366 -439.34397 0 991300 -439.3444 -439.3444 4.6686012 3.6532712 5.5163183 4.836214 -439.3444 0 991400 -439.3444 -439.3444 -0.1814123 -0.17635532 -0.39240332 0.024521733 -439.3444 0 991500 -439.34441 -439.34441 -0.0082643279 -0.64675633 1.0726014 -0.4506381 -439.34441 0 991600 -439.34441 -439.34441 -0.052595048 -0.13776663 -0.027655595 0.0076370811 -439.34441 0 991700 -439.34441 -439.34441 0.0015697923 0.00039933181 0.001532233 0.002777812 -439.34441 0 991800 -439.34441 -439.34441 1.2874819e-06 0.00014591388 -8.2071131e-05 -5.9980302e-05 -439.34441 0 991900 -439.34441 -439.34441 -1.1479222e-07 6.6617056e-08 3.4157692e-07 -7.5257062e-07 -439.34441 0 992000 -439.34441 -439.34441 1.2611888e-08 -2.2283747e-08 7.2331828e-08 -1.2212417e-08 -439.34441 0 992100 -439.34441 -439.34441 2.4868027e-09 8.2659358e-09 -7.6146939e-10 -4.4058327e-11 -439.34441 0 992174 -439.34441 -439.34441 5.0835595e-10 1.8300427e-09 2.2026201e-10 -5.2523684e-10 -439.34441 0 Loop time of 0.378826 on 1 procs for 928 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 = -439.343967384 -439.344405299 -439.344405299 Force two-norm initial, final = 0.54303 2.74268e-12 Force max component initial, final = 0.497433 2.24958e-12 Final line search alpha, max atom move = 1 2.24958e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30517 | 0.30517 | 0.30517 | 0.0 | 80.56 Neigh | 0.011783 | 0.011783 | 0.011783 | 0.0 | 3.11 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 3.86 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.05 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.20 Other | | 0.04629 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 992174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992174 -439.34776 -439.34776 -18.55624 201.7369 -242.87798 -14.52764 -439.34776 0 992200 -439.34791 -439.34791 1.0164875 1.4210864 0.095088444 1.5332876 -439.34791 0 992300 -439.34791 -439.34791 1.2234122 -1.8188907 0.98503714 4.5040901 -439.34791 0 992400 -439.34791 -439.34791 -0.059222092 -0.061977697 -0.057745716 -0.057942863 -439.34791 0 992500 -439.34791 -439.34791 0.0093391491 0.012446072 0.0078855415 0.0076858334 -439.34791 0 992600 -439.34791 -439.34791 -0.00029193312 -0.00052608491 -0.00021456386 -0.00013515058 -439.34791 0 992647 -439.34791 -439.34791 1.8147926e-06 2.4311454e-06 2.0108026e-06 1.0024297e-06 -439.34791 0 Loop time of 0.216951 on 1 procs for 473 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 = -439.347761721 -439.347908453 -439.347908453 Force two-norm initial, final = 0.389861 4.2239e-09 Force max component initial, final = 0.29862 2.98822e-09 Final line search alpha, max atom move = 1 2.98822e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17581 | 0.17581 | 0.17581 | 0.0 | 81.04 Neigh | 0.0047452 | 0.0047452 | 0.0047452 | 0.0 | 2.19 Comm | 0.0085065 | 0.0085065 | 0.0085065 | 0.0 | 3.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.06 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.22 Other | | 0.02729 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 992647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992647 -439.33123 -439.33123 247.9564 582.05089 -125.71599 287.5343 -439.33123 0 992700 -439.33253 -439.33253 23.758618 35.933334 4.7260781 30.616441 -439.33253 0 992800 -439.33254 -439.33254 0.16141664 -0.15578142 0.73813517 -0.098103836 -439.33254 0 992900 -439.33255 -439.33255 -0.041763382 0.54983713 -0.13577799 -0.53934928 -439.33255 0 993000 -439.33255 -439.33255 0.14865093 0.056463617 0.11705736 0.27243181 -439.33255 0 993100 -439.33255 -439.33255 0.024932551 0.035533806 0.067293439 -0.028029593 -439.33255 0 993200 -439.33255 -439.33255 0.003280484 0.016493159 -0.007986146 0.0013344394 -439.33255 0 993232 -439.33255 -439.33255 0.0079104172 0.011386297 0.021929615 -0.009584661 -439.33255 0 Loop time of 0.283317 on 1 procs for 585 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.331231888 -439.33254782 -439.33254782 Force two-norm initial, final = 0.824502 4.05579e-05 Force max component initial, final = 0.715625 2.69754e-05 Final line search alpha, max atom move = 1 2.69754e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22152 | 0.22152 | 0.22152 | 0.0 | 78.19 Neigh | 0.018867 | 0.018867 | 0.018867 | 0.0 | 6.66 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 3.69 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.06 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.17 Other | | 0.03182 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 993232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993232 -439.28849 -439.28849 596.90594 1091.6887 -33.706403 732.73549 -439.28849 0 993300 -439.29333 -439.29333 -4.3609456 -6.4980608 -4.4227807 -2.1619954 -439.29333 0 993400 -439.29337 -439.29337 5.718287 2.5148323 5.8793512 8.7606777 -439.29337 0 993500 -439.29338 -439.29338 1.3450236 0.89053727 0.91023374 2.2342997 -439.29338 0 993600 -439.29339 -439.29339 -0.28241132 -0.18971826 0.17852426 -0.83603996 -439.29339 0 993700 -439.29339 -439.29339 -0.21701867 0.013557691 -0.3751702 -0.2894435 -439.29339 0 993800 -439.29339 -439.29339 -0.11461799 0.042303068 -0.092808825 -0.2933482 -439.29339 0 993900 -439.29339 -439.29339 -0.28220394 -0.34481312 0.028986778 -0.53078549 -439.29339 0 994000 -439.29339 -439.29339 0.0017130652 0.018519309 -0.0081226152 -0.0052574984 -439.29339 0 994100 -439.29339 -439.29339 0.00037861295 -0.0012200424 0.0032180341 -0.00086215285 -439.29339 0 994200 -439.29339 -439.29339 0.00084389439 0.00086429117 0.00076810965 0.00089928234 -439.29339 0 994300 -439.29339 -439.29339 -2.9144057e-05 -2.9254329e-05 -2.7605471e-05 -3.057237e-05 -439.29339 0 994309 -439.29339 -439.29339 1.1188318e-05 4.2520114e-05 -1.302871e-06 -7.652289e-06 -439.29339 0 Loop time of 0.465009 on 1 procs for 1077 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 = -439.288491249 -439.293386147 -439.293386147 Force two-norm initial, final = 1.64145 1.42184e-07 Force max component initial, final = 1.34238 5.22575e-08 Final line search alpha, max atom move = 1 5.22575e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.358 | 0.358 | 0.358 | 0.0 | 76.99 Neigh | 0.032431 | 0.032431 | 0.032431 | 0.0 | 6.97 Comm | 0.018484 | 0.018484 | 0.018484 | 0.0 | 3.98 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.05 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.19 Other | | 0.05494 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 994309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994309 -439.219 -439.219 916.95856 1536.1766 56.334227 1158.3648 -439.219 0 994400 -439.22919 -439.22919 -6.2231065 -4.2331937 -7.3288042 -7.1073215 -439.22919 0 994500 -439.22929 -439.22929 6.8675478 8.8200007 11.938887 -0.15624432 -439.22929 0 994600 -439.2293 -439.2293 4.6314745 7.703691 4.8643917 1.3263409 -439.2293 0 994700 -439.2293 -439.2293 -0.10334927 -0.21274112 -0.020648111 -0.07665857 -439.2293 0 994800 -439.2293 -439.2293 -0.037330377 0.023568426 -0.084220672 -0.051338886 -439.2293 0 994900 -439.2293 -439.2293 -0.032383503 0.017416568 -0.028958993 -0.085608084 -439.2293 0 995000 -439.2293 -439.2293 -0.05853207 0.019998124 -0.026792094 -0.16880224 -439.2293 0 995100 -439.2293 -439.2293 -0.0034793169 -0.005407606 -0.0036753512 -0.0013549937 -439.2293 0 995200 -439.2293 -439.2293 -0.00068082315 -0.001819453 -0.0014348397 0.0012118233 -439.2293 0 995300 -439.2293 -439.2293 -1.4988731e-05 -2.9546577e-05 -3.1233127e-05 1.581351e-05 -439.2293 0 995400 -439.2293 -439.2293 1.9218586e-06 2.1067972e-06 1.8031581e-06 1.8556206e-06 -439.2293 0 995469 -439.2293 -439.2293 -2.3685196e-08 -1.581663e-08 -2.4185735e-09 -5.2820385e-08 -439.2293 0 Loop time of 0.586334 on 1 procs for 1160 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 = -439.219002245 -439.229300609 -439.229300609 Force two-norm initial, final = 2.40415 7.56342e-11 Force max component initial, final = 1.88947 6.49956e-11 Final line search alpha, max atom move = 1 6.49956e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4512 | 0.4512 | 0.4512 | 0.0 | 76.95 Neigh | 0.042766 | 0.042766 | 0.042766 | 0.0 | 7.29 Comm | 0.024856 | 0.024856 | 0.024856 | 0.0 | 4.24 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.04 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.18 Other | | 0.0662 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 177 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 : 995469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995469 -439.13211 -439.13211 1103.0286 1748.274 123.73286 1437.0788 -439.13211 0 995500 -439.14661 -439.14661 -20.165182 -16.106658 -13.164899 -31.223988 -439.14661 0 995600 -439.14725 -439.14725 -3.0516944 -3.1124599 -2.7657749 -3.2768485 -439.14725 0 995700 -439.14728 -439.14728 -20.070514 -25.353324 -13.597262 -21.260958 -439.14728 0 995800 -439.14728 -439.14728 1.1337155 0.99813803 1.5817133 0.82129526 -439.14728 0 995877 -439.14728 -439.14728 -0.0042262605 0.01291844 0.0027609201 -0.028358141 -439.14728 0 Loop time of 0.239896 on 1 procs for 408 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 = -439.132113163 -439.147284424 -439.147284424 Force two-norm initial, final = 2.83345 4.48737e-05 Force max component initial, final = 2.15133 3.49141e-05 Final line search alpha, max atom move = 1 3.49141e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15754 | 0.15754 | 0.15754 | 0.0 | 65.67 Neigh | 0.047542 | 0.047542 | 0.047542 | 0.0 | 19.82 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 4.56 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.14 Other | | 0.02346 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 186 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 : 995877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995877 -439.04015 -439.04015 824.91223 1081.8215 122.85535 1270.0599 -439.04015 0 995900 -439.05115 -439.05115 113.43152 194.46823 -121.83138 267.65772 -439.05115 0 996000 -439.05184 -439.05184 -7.3578127 -10.625058 -12.90837 1.4599904 -439.05184 0 996100 -439.05189 -439.05189 -4.6806469 -15.408365 -13.372322 14.738746 -439.05189 0 996200 -439.05192 -439.05192 -0.34852232 -0.91388108 0.47996902 -0.61165491 -439.05192 0 996300 -439.05192 -439.05192 -0.43638452 -0.57932596 -0.60947297 -0.12035463 -439.05192 0 996400 -439.05192 -439.05192 -0.22989744 -0.43915001 -0.22672436 -0.023817967 -439.05192 0 996500 -439.05192 -439.05192 -0.1715585 -0.046624422 -0.15539789 -0.31265319 -439.05192 0 996600 -439.05192 -439.05192 -0.55436084 -0.63473795 -0.25732599 -0.77101858 -439.05192 0 996700 -439.05192 -439.05192 -0.03547532 -0.0067587004 -0.040538521 -0.059128739 -439.05192 0 996800 -439.05192 -439.05192 -0.012291196 -0.0068382734 -0.027102462 -0.0029328534 -439.05192 0 996900 -439.05192 -439.05192 -0.023649049 -0.044065381 -0.0038294084 -0.023052357 -439.05192 0 997000 -439.05192 -439.05192 -5.8408525e-05 -0.00088296603 0.00079485207 -8.7111618e-05 -439.05192 0 997027 -439.05192 -439.05192 -5.4616493e-06 -2.9646364e-06 3.9930105e-05 -5.3350417e-05 -439.05192 0 Loop time of 0.548798 on 1 procs for 1150 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 = -439.040150806 -439.051915992 -439.051915992 Force two-norm initial, final = 2.10588 8.25479e-08 Force max component initial, final = 1.56382 6.57072e-08 Final line search alpha, max atom move = 1 6.57072e-08 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42496 | 0.42496 | 0.42496 | 0.0 | 77.44 Neigh | 0.041549 | 0.041549 | 0.041549 | 0.0 | 7.57 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 3.81 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.05 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.18 Other | | 0.06014 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 188 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 : 997027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997027 -438.93392 -438.93392 124.59862 -381.55795 41.229474 714.12435 -438.93392 0 997100 -438.93808 -438.93808 -12.02212 -1.0402183 -7.5928151 -27.433327 -438.93808 0 997200 -438.93816 -438.93816 3.1327436 -0.29431717 2.5566967 7.1358514 -438.93816 0 997300 -438.93819 -438.93819 2.9284326 3.4472449 4.2463244 1.0917286 -438.93819 0 997400 -438.9382 -438.9382 -0.3707648 -0.26948694 -0.0019639222 -0.84084355 -438.9382 0 997500 -438.93821 -438.93821 0.050210955 0.012813929 -0.0025710555 0.14038999 -438.93821 0 997600 -438.93821 -438.93821 0.0012229014 -0.01299416 0.012203621 0.0044592432 -438.93821 0 997700 -438.93821 -438.93821 -0.00073451875 -0.0017406694 0.00032025959 -0.00078314649 -438.93821 0 997800 -438.93821 -438.93821 -2.6135943e-07 -2.6631065e-06 3.5756364e-07 1.5214646e-06 -438.93821 0 997900 -438.93821 -438.93821 -4.4803096e-09 -2.8461699e-08 1.182811e-08 3.19266e-09 -438.93821 0 997931 -438.93821 -438.93821 -5.2633591e-10 -3.7162176e-09 3.6464626e-10 1.7725637e-09 -438.93821 0 Loop time of 0.459598 on 1 procs for 904 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 = -438.9339223 -438.93820504 -438.93820504 Force two-norm initial, final = 1.03021 7.99617e-12 Force max component initial, final = 0.879734 4.5808e-12 Final line search alpha, max atom move = 1 4.5808e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33344 | 0.33344 | 0.33344 | 0.0 | 72.55 Neigh | 0.053411 | 0.053411 | 0.053411 | 0.0 | 11.62 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 4.19 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.05 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.18 Other | | 0.05243 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 198 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 : 997931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997931 -438.81113 -438.81113 -306.83374 -1294.0766 -29.985999 403.56133 -438.81113 0 998000 -438.81287 -438.81287 -10.538471 -21.175632 -12.844209 2.4044278 -438.81287 0 998100 -438.8129 -438.8129 -0.56847434 -0.26130541 0.27377135 -1.717889 -438.8129 0 998200 -438.8129 -438.8129 0.11937347 0.52093607 0.83820009 -1.0010158 -438.8129 0 998300 -438.8129 -438.8129 -0.00067890933 -0.00077146654 0.00082447273 -0.0020897342 -438.8129 0 998308 -438.8129 -438.8129 -0.014318006 -0.016291166 -0.014056834 -0.012606019 -438.8129 0 Loop time of 0.191257 on 1 procs for 377 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 = -438.811130272 -438.812903982 -438.812903982 Force two-norm initial, final = 1.67326 3.13456e-05 Force max component initial, final = 1.59429 2.00915e-05 Final line search alpha, max atom move = 1 2.00915e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13375 | 0.13375 | 0.13375 | 0.0 | 69.93 Neigh | 0.029389 | 0.029389 | 0.029389 | 0.0 | 15.37 Comm | 0.0081491 | 0.0081491 | 0.0081491 | 0.0 | 4.26 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.17 Other | | 0.01958 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 998308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998308 -438.68996 -438.68996 -220.92936 -1184.8542 -26.694157 548.76031 -438.68996 0 998400 -438.69226 -438.69226 10.905413 9.7918644 22.956148 -0.031773464 -438.69226 0 998500 -438.69231 -438.69231 14.265018 14.732974 23.068768 4.993311 -438.69231 0 998600 -438.69231 -438.69231 1.7715536 -0.16189025 2.3425161 3.134035 -438.69231 0 998700 -438.69231 -438.69231 0.1755267 0.23247609 0.18840984 0.10569415 -438.69231 0 998800 -438.69231 -438.69231 0.11782811 0.02934922 0.29665486 0.027480255 -438.69231 0 998900 -438.69231 -438.69231 0.076242648 0.11288507 0.01016401 0.10567887 -438.69231 0 999000 -438.69231 -438.69231 0.046882659 0.024049316 0.080259067 0.036339593 -438.69231 0 999100 -438.69231 -438.69231 -0.0046523879 -0.013669524 0.0044348126 -0.0047224521 -438.69231 0 999200 -438.69231 -438.69231 -4.0782564e-05 0.00027010505 -0.000238429 -0.00015402374 -438.69231 0 999300 -438.69231 -438.69231 -3.0802575e-06 -1.0410469e-05 1.3837729e-05 -1.2668032e-05 -438.69231 0 999330 -438.69231 -438.69231 -4.5442524e-07 -2.9736619e-07 -2.4920435e-07 -8.1670517e-07 -438.69231 0 Loop time of 0.485396 on 1 procs for 1022 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 = -438.689955356 -438.692312901 -438.692312901 Force two-norm initial, final = 1.6154 2.02485e-09 Force max component initial, final = 1.45944 1.00523e-09 Final line search alpha, max atom move = 1 1.00523e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.376 | 0.376 | 0.376 | 0.0 | 77.46 Neigh | 0.031882 | 0.031882 | 0.031882 | 0.0 | 6.57 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 3.92 Output | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.13 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.19 Other | | 0.05694 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 999330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999330 -438.69244 -438.69244 -0.20165549 0.32793006 0.27876024 -1.2116568 -438.69244 0 999400 -438.69244 -438.69244 0.008850234 0.019407029 0.0062047478 0.00093892522 -438.69244 0 999500 -438.69244 -438.69244 -4.240271e-05 0.00044661741 -0.00022665047 -0.00034717508 -438.69244 0 999600 -438.69244 -438.69244 -9.6573284e-06 -1.5885285e-05 -8.7246374e-06 -4.3620624e-06 -438.69244 0 999700 -438.69244 -438.69244 1.2993724e-08 8.7529011e-08 -7.1675294e-09 -4.1380311e-08 -438.69244 0 999769 -438.69244 -438.69244 -5.7390799e-08 -6.6258714e-08 -4.6632365e-08 -5.9281318e-08 -438.69244 0 Loop time of 0.172407 on 1 procs for 439 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 = -438.692440989 -438.692440997 -438.692440997 Force two-norm initial, final = 0.001621 1.24529e-10 Force max component initial, final = 0.00149225 8.16029e-11 Final line search alpha, max atom move = 1 8.16029e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14223 | 0.14223 | 0.14223 | 0.0 | 82.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008147 | 0.008147 | 0.008147 | 0.0 | 4.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.21 Other | | 0.02158 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 999769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999769 -438.58235 -438.58235 8.091453 -770.39006 19.845613 774.81881 -438.58235 0 999800 -438.5853 -438.5853 2.4542764 -5.8579406 21.302774 -8.0820045 -438.5853 0 999900 -438.58555 -438.58555 1.3053834 -1.6304995 6.5369487 -0.99029899 -438.58555 0 1000000 -438.58557 -438.58557 1.2156993 0.69855437 1.322595 1.6259484 -438.58557 0 1000100 -438.58557 -438.58557 0.44380461 1.1224924 0.049394143 0.15952727 -438.58557 0 1000200 -438.58557 -438.58557 -0.035396099 0.0060399428 0.0086408805 -0.12086912 -438.58557 0 1000300 -438.58557 -438.58557 -0.034634709 0.0043413931 -0.0062136974 -0.10203182 -438.58557 0 1000400 -438.58557 -438.58557 -0.050893118 0.056172567 -0.014262731 -0.19458919 -438.58557 0 1000500 -438.58557 -438.58557 0.035923834 0.052547742 0.031356321 0.023867439 -438.58557 0 1000600 -438.58557 -438.58557 0.029460298 0.025802318 0.04002136 0.022557217 -438.58557 0 1000700 -438.58557 -438.58557 0.0108207 0.018748869 0.0030712179 0.010642014 -438.58557 0 1000724 -438.58557 -438.58557 0.0023152685 -0.0008010489 0.0020088964 0.0057379579 -438.58557 0 Loop time of 0.449795 on 1 procs for 955 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 = -438.582351442 -438.585568807 -438.585568807 Force two-norm initial, final = 1.36249 1.16103e-05 Force max component initial, final = 0.954251 7.06309e-06 Final line search alpha, max atom move = 1 7.06309e-06 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34236 | 0.34236 | 0.34236 | 0.0 | 76.12 Neigh | 0.034764 | 0.034764 | 0.034764 | 0.0 | 7.73 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 4.60 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.06 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.18 Other | | 0.05091 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8531 Ave neighs/atom = 73.5431 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 : 1000724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000724 -438.49425 -438.49425 159.6167 -463.71399 56.43251 886.13157 -438.49425 0 1000800 -438.49788 -438.49788 -20.8862 -49.212477 -51.177643 37.731519 -438.49788 0 1000900 -438.49799 -438.49799 3.8530099 5.5956661 2.4015877 3.5617758 -438.49799 0 1001000 -438.49799 -438.49799 1.576079 3.9999822 0.24303664 0.48521822 -438.49799 0 1001100 -438.49799 -438.49799 -0.51375002 -1.9485299 -0.46683934 0.87411915 -438.49799 0 1001200 -438.49799 -438.49799 -0.039494885 -0.045305635 -0.043521232 -0.029657786 -438.49799 0 1001213 -438.49799 -438.49799 0.0032588042 0.0023396939 0.0020866532 0.0053500654 -438.49799 0 Loop time of 0.293756 on 1 procs for 489 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.494254588 -438.497994519 -438.497994519 Force two-norm initial, final = 1.25795 1.24191e-05 Force max component initial, final = 1.09137 6.5869e-06 Final line search alpha, max atom move = 1 6.5869e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19794 | 0.19794 | 0.19794 | 0.0 | 67.38 Neigh | 0.046507 | 0.046507 | 0.046507 | 0.0 | 15.83 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 3.98 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.15 Other | | 0.03707 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8531 Ave neighs/atom = 73.5431 Neighbor list builds = 184 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 : 1001213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001213 -438.42805 -438.42805 215.62447 -288.16608 73.704703 861.33481 -438.42805 0 1001300 -438.43135 -438.43135 -9.4778444 -7.4919047 -14.273583 -6.6680455 -438.43135 0 1001400 -438.43143 -438.43143 -0.017939977 6.6342653 -9.7903623 3.1022771 -438.43143 0 1001500 -438.43144 -438.43144 8.9924068 6.8298411 7.1009075 13.046472 -438.43144 0 1001600 -438.43144 -438.43144 -3.40882 -3.8395239 -2.4274569 -3.9594791 -438.43144 0 1001700 -438.43144 -438.43144 0.074241853 -0.0011246619 0.2227198 0.0011304199 -438.43144 0 1001800 -438.43144 -438.43144 0.0070819317 0.0053672856 0.020478095 -0.0045995856 -438.43144 0 1001900 -438.43144 -438.43144 0.0033692352 0.0046364137 0.0079755468 -0.0025042548 -438.43144 0 1002000 -438.43144 -438.43144 -6.2153194e-06 -6.0552219e-06 -6.3651989e-06 -6.2255372e-06 -438.43144 0 1002100 -438.43144 -438.43144 3.5547096e-09 1.4836565e-08 2.2977281e-09 -6.470164e-09 -438.43144 0 1002113 -438.43144 -438.43144 -3.2005624e-08 -8.0283661e-08 -1.2080532e-07 1.0507211e-07 -438.43144 0 Loop time of 0.462926 on 1 procs for 900 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 = -438.428049104 -438.431437973 -438.431437973 Force two-norm initial, final = 1.14826 2.39364e-10 Force max component initial, final = 1.06096 1.48809e-10 Final line search alpha, max atom move = 1 1.48809e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34153 | 0.34153 | 0.34153 | 0.0 | 73.78 Neigh | 0.050421 | 0.050421 | 0.050421 | 0.0 | 10.89 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 4.11 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.16 Other | | 0.05101 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 218 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 : 1002113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002113 -438.38106 -438.38106 226.05367 -163.63913 74.782597 767.01754 -438.38106 0 1002200 -438.3836 -438.3836 -11.189872 -8.9025494 -9.3109714 -15.356095 -438.3836 0 1002300 -438.38365 -438.38365 -16.354447 -20.665757 -19.991045 -8.4065403 -438.38365 0 1002400 -438.38366 -438.38366 3.1463305 4.3299165 2.4695156 2.6395594 -438.38366 0 1002500 -438.38366 -438.38366 -0.044697653 -0.32923174 -0.10947593 0.30461472 -438.38366 0 1002600 -438.38366 -438.38366 0.11632086 -0.057524921 0.25673529 0.14975221 -438.38366 0 1002700 -438.38366 -438.38366 0.079777225 -0.0016357553 0.14211788 0.098849553 -438.38366 0 1002800 -438.38366 -438.38366 0.024904467 0.030393222 0.005293695 0.039026485 -438.38366 0 1002900 -438.38366 -438.38366 0.039617771 -0.038832472 0.083930267 0.073755519 -438.38366 0 1003000 -438.38366 -438.38366 0.0094609451 0.01119945 0.019035337 -0.0018519516 -438.38366 0 1003100 -438.38366 -438.38366 0.0095689041 0.020902847 -0.0081968411 0.016000706 -438.38366 0 1003200 -438.38366 -438.38366 -0.0017835089 -0.010049361 0.0041189451 0.00057988882 -438.38366 0 1003300 -438.38366 -438.38366 0.00017957228 -0.00063606355 -0.0009526429 0.0021274233 -438.38366 0 1003307 -438.38366 -438.38366 -0.0018665928 0.0042379862 0.0053196991 -0.015157464 -438.38366 0 Loop time of 0.566657 on 1 procs for 1194 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 = -438.38106498 -438.383660792 -438.383660792 Force two-norm initial, final = 0.994637 2.11545e-05 Force max component initial, final = 0.944926 1.86702e-05 Final line search alpha, max atom move = 1 1.86702e-05 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44368 | 0.44368 | 0.44368 | 0.0 | 78.30 Neigh | 0.034409 | 0.034409 | 0.034409 | 0.0 | 6.07 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 3.81 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.04 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.19 Other | | 0.06568 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 142 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 : 1003307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003307 -438.34917 -438.34917 220.3225 -60.955274 71.797819 650.12494 -438.34917 0 1003400 -438.35096 -438.35096 -18.94023 -8.691953 -31.299493 -16.829242 -438.35096 0 1003500 -438.35098 -438.35098 -1.4958891 -3.0366203 -2.1969388 0.74589167 -438.35098 0 1003600 -438.35099 -438.35099 -1.7460647 -4.9774573 -1.6115679 1.3508311 -438.35099 0 1003700 -438.35099 -438.35099 0.37928095 -1.1246805 1.0038392 1.2586842 -438.35099 0 1003800 -438.35099 -438.35099 0.063976528 0.11584607 0.064267678 0.011815836 -438.35099 0 1003900 -438.35099 -438.35099 0.24340542 -0.018616256 0.27484804 0.47398447 -438.35099 0 1004000 -438.35099 -438.35099 0.10271686 0.21360678 0.11688231 -0.022338533 -438.35099 0 1004100 -438.35099 -438.35099 -0.042885997 -0.14374586 -0.078311698 0.093399565 -438.35099 0 1004200 -438.35099 -438.35099 0.013416971 0.08715115 -0.022830506 -0.024069733 -438.35099 0 1004300 -438.35099 -438.35099 -0.03542801 -0.042662728 -0.069847528 0.0062262254 -438.35099 0 1004400 -438.35099 -438.35099 -0.018571941 -0.089887158 0.041260171 -0.0070888363 -438.35099 0 1004500 -438.35099 -438.35099 -0.0027805026 0.0060652749 -0.016853116 0.0024463334 -438.35099 0 1004600 -438.35099 -438.35099 -0.034211397 -0.0069044975 -0.048880461 -0.046849233 -438.35099 0 1004700 -438.35099 -438.35099 -0.0096509167 -0.0056282565 -0.010239485 -0.013085009 -438.35099 0 1004800 -438.35099 -438.35099 0.00014482004 0.0037150939 -0.0019742549 -0.0013063789 -438.35099 0 1004900 -438.35099 -438.35099 3.8829085e-05 0.00011324872 -3.7755619e-06 7.0140966e-06 -438.35099 0 1005000 -438.35099 -438.35099 7.9640859e-07 8.3536169e-07 8.5332165e-07 7.0054242e-07 -438.35099 0 1005003 -438.35099 -438.35099 -1.0344167e-07 -1.3650586e-07 1.3939339e-07 -3.1321255e-07 -438.35099 0 Loop time of 0.741404 on 1 procs for 1696 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 = -438.34916747 -438.350990826 -438.350990826 Force two-norm initial, final = 0.830487 6.55435e-10 Force max component initial, final = 0.801039 3.85882e-10 Final line search alpha, max atom move = 1 3.85882e-10 Iterations, force evaluations = 1696 3392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59121 | 0.59121 | 0.59121 | 0.0 | 79.74 Neigh | 0.034513 | 0.034513 | 0.034513 | 0.0 | 4.66 Comm | 0.028289 | 0.028289 | 0.028289 | 0.0 | 3.82 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.05 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.19 Other | | 0.08563 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 152 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 : 1005003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005003 -438.32861 -438.32861 194.68854 9.1191718 63.991814 510.95463 -438.32861 0 1005100 -438.32971 -438.32971 -25.696511 10.919956 -52.708181 -35.301308 -438.32971 0 1005200 -438.32974 -438.32974 -1.3156666 -1.54584 -0.26650221 -2.1346576 -438.32974 0 1005300 -438.32974 -438.32974 1.6544599 2.3277146 1.2507182 1.3849471 -438.32974 0 1005400 -438.32974 -438.32974 -0.0076285131 -0.033578198 0.029899777 -0.019207118 -438.32974 0 1005500 -438.32974 -438.32974 -0.038265047 0.013898787 -0.13979482 0.011100897 -438.32974 0 1005600 -438.32974 -438.32974 0.092961776 0.11734537 0.091810914 0.069729045 -438.32974 0 1005700 -438.32974 -438.32974 0.031757603 0.050388143 0.023748319 0.021136346 -438.32974 0 1005800 -438.32974 -438.32974 -0.0040185568 -0.00047041068 -0.0048080236 -0.006777236 -438.32974 0 1005900 -438.32974 -438.32974 -0.001949515 -0.0015672244 -0.0018788039 -0.0024025166 -438.32974 0 1006000 -438.32974 -438.32974 -0.00010979569 -0.00010482972 -0.00013741809 -8.7139278e-05 -438.32974 0 1006100 -438.32974 -438.32974 -1.9536286e-08 -8.1758682e-08 -6.4747483e-08 8.7897308e-08 -438.32974 0 1006200 -438.32974 -438.32974 -5.1517704e-09 -1.824058e-08 -1.0863687e-08 1.3648956e-08 -438.32974 0 1006293 -438.32974 -438.32974 4.8552181e-09 -6.6016413e-10 5.4131746e-09 9.8126437e-09 -438.32974 0 Loop time of 0.628986 on 1 procs for 1290 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 = -438.328607171 -438.32974415 -438.32974415 Force two-norm initial, final = 0.651842 1.38807e-11 Force max component initial, final = 0.62965 1.20916e-11 Final line search alpha, max atom move = 1 1.20916e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4849 | 0.4849 | 0.4849 | 0.0 | 77.09 Neigh | 0.033178 | 0.033178 | 0.033178 | 0.0 | 5.27 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 3.69 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.04 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.17 Other | | 0.08638 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1006293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006293 -438.31689 -438.31689 133.58855 27.395811 44.451477 328.91836 -438.31689 0 1006300 -438.31725 -438.31725 -167.54644 -122.98514 -99.545518 -280.10865 -438.31725 0 1006400 -438.3174 -438.3174 -0.48759611 1.6989983 -7.2723327 4.1105461 -438.3174 0 1006500 -438.31741 -438.31741 -2.3225475 -4.2244384 -1.278509 -1.4646951 -438.31741 0 1006600 -438.31741 -438.31741 0.040865605 -0.065679435 0.057432741 0.13084351 -438.31741 0 1006700 -438.31741 -438.31741 -0.23495821 -0.2304646 -0.18249277 -0.29191727 -438.31741 0 1006774 -438.31741 -438.31741 -0.0093044527 0.00015854825 0.0079971552 -0.036069062 -438.31741 0 Loop time of 0.227294 on 1 procs for 481 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 = -438.316889376 -438.317409406 -438.317409406 Force two-norm initial, final = 0.422643 6.68551e-05 Force max component initial, final = 0.405374 4.44524e-05 Final line search alpha, max atom move = 1 4.44524e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17389 | 0.17389 | 0.17389 | 0.0 | 76.51 Neigh | 0.017523 | 0.017523 | 0.017523 | 0.0 | 7.71 Comm | 0.0094008 | 0.0094008 | 0.0094008 | 0.0 | 4.14 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.05 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.19 Other | | 0.02592 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 74 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 : 1006774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006774 -438.31298 -438.31298 47.583117 10.647439 15.859349 116.24256 -438.31298 0 1006800 -438.31309 -438.31309 -2.0320377 0.016811739 0.29948118 -6.4124059 -438.31309 0 1006900 -438.3131 -438.3131 -9.2580441 -5.2464764 -3.9192168 -18.608439 -438.3131 0 1007000 -438.3131 -438.3131 -0.021482186 -0.09764596 0.07552687 -0.042327469 -438.3131 0 1007100 -438.3131 -438.3131 0.0074279164 0.0018747605 0.0073253985 0.01308359 -438.3131 0 1007200 -438.3131 -438.3131 3.8556728e-07 1.5121016e-05 4.7037054e-06 -1.8668019e-05 -438.3131 0 1007300 -438.3131 -438.3131 -8.2353433e-07 -2.1743444e-06 -6.9004976e-08 -2.2725363e-07 -438.3131 0 1007400 -438.3131 -438.3131 -3.0964932e-08 -2.1076495e-08 -4.3382187e-08 -2.8436112e-08 -438.3131 0 1007500 -438.3131 -438.3131 2.7702925e-10 -3.2163352e-09 2.8564027e-09 1.1910202e-09 -438.3131 0 1007563 -438.3131 -438.3131 4.8328951e-09 1.5017097e-09 2.813376e-09 1.01836e-08 -438.3131 0 Loop time of 0.356176 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 = -438.312981976 -438.313100448 -438.313100448 Force two-norm initial, final = 0.152911 1.32708e-11 Force max component initial, final = 0.143274 1.25517e-11 Final line search alpha, max atom move = 1 1.25517e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28222 | 0.28222 | 0.28222 | 0.0 | 79.24 Neigh | 0.016063 | 0.016063 | 0.016063 | 0.0 | 4.51 Comm | 0.014263 | 0.014263 | 0.014263 | 0.0 | 4.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.06 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.19 Other | | 0.04276 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 62 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 : 1007563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007563 -438.31663 -438.31663 -39.546578 -9.0195297 -13.378276 -96.241928 -438.31663 0 1007600 -438.31672 -438.31672 0.81145903 2.0860458 0.88641355 -0.53808222 -438.31672 0 1007700 -438.31673 -438.31673 -0.82817339 -5.5157671 0.35465164 2.6765952 -438.31673 0 1007800 -438.31673 -438.31673 -0.037932253 0.39554196 -0.62154013 0.11220141 -438.31673 0 1007900 -438.31673 -438.31673 0.0076886 0.099399011 0.087353849 -0.16368706 -438.31673 0 1008000 -438.31673 -438.31673 0.0016670131 0.0010405506 0.0049192347 -0.00095874596 -438.31673 0 1008100 -438.31673 -438.31673 0.00047333261 0.00011578173 0.0034183993 -0.0021141832 -438.31673 0 1008200 -438.31673 -438.31673 4.5471982e-05 5.495501e-05 6.5623199e-05 1.5837736e-05 -438.31673 0 1008300 -438.31673 -438.31673 1.0208631e-07 3.2173849e-08 7.8781796e-08 1.9530328e-07 -438.31673 0 1008400 -438.31673 -438.31673 1.7799667e-08 8.3440246e-09 3.3359891e-08 1.1695085e-08 -438.31673 0 1008415 -438.31673 -438.31673 2.0323236e-09 5.6139015e-09 1.364823e-08 -1.316516e-08 -438.31673 0 Loop time of 0.40917 on 1 procs for 852 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 = -438.316633846 -438.316734251 -438.316734251 Force two-norm initial, final = 0.127914 2.74219e-11 Force max component initial, final = 0.118626 1.68221e-11 Final line search alpha, max atom move = 1 1.68221e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32729 | 0.32729 | 0.32729 | 0.0 | 79.99 Neigh | 0.015518 | 0.015518 | 0.015518 | 0.0 | 3.79 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 3.79 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.05 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.19 Other | | 0.04989 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 59 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 : 1008415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008415 -438.32791 -438.32791 -123.16029 -26.289911 -41.411343 -301.77962 -438.32791 0 1008500 -438.32836 -438.32836 6.271564 14.388148 0.41378596 4.0127578 -438.32836 0 1008600 -438.32837 -438.32837 0.87421721 1.3602477 2.1273885 -0.86498456 -438.32837 0 1008700 -438.32837 -438.32837 -0.11817 -0.25821431 -0.14698726 0.050691576 -438.32837 0 1008800 -438.32837 -438.32837 0.063863001 0.033498638 -0.15941642 0.31750678 -438.32837 0 1008900 -438.32837 -438.32837 0.036666032 0.052055082 0.024205469 0.033737546 -438.32837 0 1009000 -438.32837 -438.32837 -0.026800031 -0.07398077 -0.0088783831 0.0024590602 -438.32837 0 1009100 -438.32837 -438.32837 -0.0054469836 -0.00081522538 -0.018126285 0.0026005592 -438.32837 0 1009200 -438.32837 -438.32837 -8.1422308e-05 -8.7435397e-05 -9.1347068e-05 -6.5484459e-05 -438.32837 0 1009300 -438.32837 -438.32837 -7.7913175e-08 1.4165439e-08 -1.4464149e-07 -1.0326348e-07 -438.32837 0 1009398 -438.32837 -438.32837 -8.210979e-09 -6.3044624e-09 -6.7489274e-09 -1.1579547e-08 -438.32837 0 Loop time of 0.501259 on 1 procs for 983 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 = -438.327914237 -438.32837488 -438.32837488 Force two-norm initial, final = 0.387996 1.91713e-11 Force max component initial, final = 0.371959 1.42726e-11 Final line search alpha, max atom move = 1 1.42726e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38942 | 0.38942 | 0.38942 | 0.0 | 77.69 Neigh | 0.031452 | 0.031452 | 0.031452 | 0.0 | 6.27 Comm | 0.028875 | 0.028875 | 0.028875 | 0.0 | 5.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.16 Other | | 0.05054 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1009398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009398 -438.34776 -438.34776 -178.9345 -7.4050915 -59.56635 -469.83205 -438.34776 0 1009400 -438.34786 -438.34786 -81.6021 -87.555497 -103.14092 -54.109885 -438.34786 0 1009500 -438.34877 -438.34877 -3.0812107 -1.2641086 -0.59664021 -7.3828833 -438.34877 0 1009600 -438.34879 -438.34879 -3.4495016 -2.8527732 -1.9210936 -5.574638 -438.34879 0 1009700 -438.34879 -438.34879 0.69146417 0.50015946 0.91539003 0.65884301 -438.34879 0 1009800 -438.34879 -438.34879 0.0061895752 0.028282455 0.015901257 -0.025614987 -438.34879 0 1009900 -438.34879 -438.34879 0.024839526 0.026482026 0.019444203 0.02859235 -438.34879 0 1009927 -438.34879 -438.34879 -0.0023554556 -0.001370748 -0.0022002029 -0.0034954159 -438.34879 0 Loop time of 0.257924 on 1 procs for 529 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 = -438.347764554 -438.348791219 -438.348791219 Force two-norm initial, final = 0.599253 1.32846e-05 Force max component initial, final = 0.579047 4.30813e-06 Final line search alpha, max atom move = 1 4.30813e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18932 | 0.18932 | 0.18932 | 0.0 | 73.40 Neigh | 0.028822 | 0.028822 | 0.028822 | 0.0 | 11.17 Comm | 0.01094 | 0.01094 | 0.01094 | 0.0 | 4.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.18 Other | | 0.02827 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 126 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 : 1009927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009927 -438.37872 -438.37872 -197.33409 64.144775 -65.519954 -590.62711 -438.37872 0 1010000 -438.38029 -438.38029 -42.77545 -25.935194 -72.790747 -29.600408 -438.38029 0 1010100 -438.38034 -438.38034 -2.7678742 -3.5696586 -3.5087051 -1.225259 -438.38034 0 1010200 -438.38036 -438.38036 1.7178919 2.434764 4.1401759 -1.421264 -438.38036 0 1010300 -438.38036 -438.38036 0.75969066 0.77970759 0.75020415 0.74916025 -438.38036 0 1010400 -438.38036 -438.38036 0.07202064 0.074638001 0.084287571 0.057136347 -438.38036 0 1010500 -438.38036 -438.38036 0.036104553 0.064786623 -0.026506315 0.070033353 -438.38036 0 1010600 -438.38036 -438.38036 0.15744654 0.11080673 0.22990679 0.1316261 -438.38036 0 1010700 -438.38036 -438.38036 -0.010721391 -0.012482411 -0.013664886 -0.0060168759 -438.38036 0 1010800 -438.38036 -438.38036 -0.018669252 -0.030296147 -0.0079114014 -0.017800206 -438.38036 0 1010900 -438.38036 -438.38036 -6.2646999e-05 -0.00028584427 8.1717984e-05 1.6185289e-05 -438.38036 0 1011000 -438.38036 -438.38036 1.7153255e-07 -4.6926438e-06 6.444996e-06 -1.2377546e-06 -438.38036 0 1011100 -438.38036 -438.38036 2.9386171e-07 2.6816485e-07 4.2055425e-07 1.9286603e-07 -438.38036 0 1011200 -438.38036 -438.38036 1.7708569e-09 4.6719713e-11 2.4208209e-09 2.8450301e-09 -438.38036 0 1011300 -438.38036 -438.38036 -1.4980404e-09 -6.6157214e-09 1.6594404e-09 4.6215971e-10 -438.38036 0 1011400 -438.38036 -438.38036 -9.1747221e-10 -5.6854748e-11 -6.364846e-10 -2.0590773e-09 -438.38036 0 1011471 -438.38036 -438.38036 -6.4227682e-09 -1.163714e-08 -2.9466596e-09 -4.6845047e-09 -438.38036 0 Loop time of 0.833109 on 1 procs for 1544 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 = -438.378715636 -438.380359621 -438.380359621 Force two-norm initial, final = 0.755189 1.59853e-11 Force max component initial, final = 0.727838 1.43369e-11 Final line search alpha, max atom move = 1 1.43369e-11 Iterations, force evaluations = 1544 3088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64712 | 0.64712 | 0.64712 | 0.0 | 77.68 Neigh | 0.039002 | 0.039002 | 0.039002 | 0.0 | 4.68 Comm | 0.026773 | 0.026773 | 0.026773 | 0.0 | 3.21 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.04 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.15 Other | | 0.1186 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 162 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 : 1011471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011471 -438.42441 -438.42441 -194.91246 168.29765 -66.590782 -686.44426 -438.42441 0 1011500 -438.42654 -438.42654 -65.275688 -28.544599 -52.130563 -115.1519 -438.42654 0 1011600 -438.42671 -438.42671 -16.5964 -29.85232 -18.415855 -1.5210261 -438.42671 0 1011700 -438.42672 -438.42672 -1.55207 -5.9295511 3.0302733 -1.7569321 -438.42672 0 1011800 -438.42672 -438.42672 0.58464164 0.34029009 0.70477937 0.70885546 -438.42672 0 1011900 -438.42672 -438.42672 0.064862062 0.22803925 0.00924655 -0.04269961 -438.42672 0 1012000 -438.42672 -438.42672 0.039059092 0.089809995 -0.033270952 0.060638232 -438.42672 0 1012100 -438.42672 -438.42672 0.12300156 0.21355424 0.0001964003 0.15525404 -438.42672 0 1012200 -438.42672 -438.42672 0.0012279364 -0.0055063939 0.008948445 0.00024175815 -438.42672 0 1012300 -438.42672 -438.42672 -0.00065425213 0.00027729036 -0.003143323 0.00090327622 -438.42672 0 1012384 -438.42672 -438.42672 -9.3949936e-06 -2.3095335e-05 7.0158431e-06 -1.2105489e-05 -438.42672 0 Loop time of 0.926125 on 1 procs for 913 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 = -438.424405389 -438.426720853 -438.426720853 Force two-norm initial, final = 0.895361 3.84038e-08 Force max component initial, final = 0.845799 2.84463e-08 Final line search alpha, max atom move = 1 2.84463e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70517 | 0.70517 | 0.70517 | 0.0 | 76.14 Neigh | 0.078815 | 0.078815 | 0.078815 | 0.0 | 8.51 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 2.02 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.1224 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 158 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 : 1012384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012384 -438.48856 -438.48856 -180.41195 290.78707 -66.062416 -765.96051 -438.48856 0 1012400 -438.49091 -438.49091 -56.063691 -61.463962 -13.723433 -93.003678 -438.49091 0 1012500 -438.49157 -438.49157 0.5072633 -0.1031085 17.65551 -16.030611 -438.49157 0 1012600 -438.4916 -438.4916 -2.2231306 -1.8874118 -2.7663133 -2.0156666 -438.4916 0 1012700 -438.4916 -438.4916 2.4782485 3.5571925 1.4532761 2.424277 -438.4916 0 1012800 -438.4916 -438.4916 -0.0035343299 0.070445873 0.030914025 -0.11196289 -438.4916 0 1012900 -438.4916 -438.4916 -0.02248256 0.0022705701 -0.048970759 -0.020747491 -438.4916 0 1012950 -438.4916 -438.4916 0.0010621296 0.0045236997 -0.0076859706 0.0063486598 -438.4916 0 Loop time of 0.269368 on 1 procs for 566 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 = -438.488563238 -438.491596451 -438.491596451 Force two-norm initial, final = 1.03438 1.69914e-05 Force max component initial, final = 0.943636 9.46842e-06 Final line search alpha, max atom move = 1 9.46842e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19797 | 0.19797 | 0.19797 | 0.0 | 73.49 Neigh | 0.031342 | 0.031342 | 0.031342 | 0.0 | 11.64 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 4.09 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.05 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.17 Other | | 0.02844 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1012950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012950 -438.57404 -438.57404 -130.41736 452.46192 -52.521751 -791.19224 -438.57404 0 1013000 -438.5773 -438.5773 -68.924626 -139.98949 -59.603763 -7.1806291 -438.5773 0 1013100 -438.57742 -438.57742 8.2580839 16.714759 5.494421 2.5650716 -438.57742 0 1013200 -438.57744 -438.57744 0.40439442 -0.10474296 2.6751805 -1.3572543 -438.57744 0 1013300 -438.57744 -438.57744 0.5800535 0.38287347 1.0975937 0.25969334 -438.57744 0 1013400 -438.57744 -438.57744 0.027685529 0.042115613 -0.0056843516 0.046625326 -438.57744 0 1013500 -438.57744 -438.57744 0.020810918 0.031775417 0.011801506 0.018855832 -438.57744 0 1013600 -438.57744 -438.57744 0.0003667507 0.00073724491 0.00020486515 0.00015814204 -438.57744 0 1013700 -438.57744 -438.57744 -2.1429051e-05 -2.5262944e-05 -2.7597973e-05 -1.1426238e-05 -438.57744 0 1013800 -438.57744 -438.57744 1.3513756e-08 7.0700306e-08 -7.590896e-08 4.5749922e-08 -438.57744 0 1013900 -438.57744 -438.57744 -3.5282376e-09 -5.0279446e-09 -1.0421724e-08 4.8649558e-09 -438.57744 0 1014000 -438.57744 -438.57744 -7.3655214e-09 -9.3743815e-09 2.9895632e-10 -1.3021139e-08 -438.57744 0 1014047 -438.57744 -438.57744 2.3389962e-09 2.4592444e-09 -3.3597233e-09 7.9174674e-09 -438.57744 0 Loop time of 0.741611 on 1 procs for 1097 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 = -438.574043154 -438.577436739 -438.577436739 Force two-norm initial, final = 1.14478 1.10662e-11 Force max component initial, final = 0.974572 9.75583e-12 Final line search alpha, max atom move = 1 9.75583e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61433 | 0.61433 | 0.61433 | 0.0 | 82.84 Neigh | 0.031192 | 0.031192 | 0.031192 | 0.0 | 4.21 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 2.68 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.04 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.07505 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 Neighbor list builds = 121 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 : 1014047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014047 -438.67996 -438.67996 2.2270811 739.92887 -20.629516 -712.61811 -438.67996 0 1014100 -438.6828 -438.6828 7.1219333 -72.306723 15.104348 78.568175 -438.6828 0 1014200 -438.68296 -438.68296 -38.397848 -9.8282813 -60.974603 -44.390662 -438.68296 0 1014300 -438.683 -438.683 0.56369996 0.29270564 1.5393905 -0.14099628 -438.683 0 1014400 -438.683 -438.683 0.030583272 -0.12802094 0.16232603 0.057444721 -438.683 0 1014500 -438.683 -438.683 0.11900869 0.076664567 0.10049968 0.17986183 -438.683 0 1014600 -438.683 -438.683 0.056245981 0.079283418 0.039217977 0.050236549 -438.683 0 1014700 -438.683 -438.683 0.017121746 0.021055853 0.021608543 0.0087008415 -438.683 0 1014800 -438.683 -438.683 0.034308088 0.065514771 0.026514039 0.010895453 -438.683 0 1014900 -438.683 -438.683 3.5177869e-05 7.6498062e-05 -0.00015071231 0.00017974786 -438.683 0 1015000 -438.683 -438.683 6.2107507e-05 4.3619801e-05 7.0801887e-05 7.1900835e-05 -438.683 0 1015100 -438.683 -438.683 1.2472718e-07 6.9305453e-08 1.8892528e-07 1.1595081e-07 -438.683 0 1015200 -438.683 -438.683 -8.8049963e-09 -3.1488186e-08 -7.8370658e-09 1.2910263e-08 -438.683 0 1015292 -438.683 -438.683 -4.2023871e-09 -2.181615e-09 -3.3550677e-09 -7.0704788e-09 -438.683 0 Loop time of 0.965878 on 1 procs for 1245 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.679959645 -438.682997698 -438.682997698 Force two-norm initial, final = 1.27927 1.06392e-11 Force max component initial, final = 0.911311 8.71257e-12 Final line search alpha, max atom move = 1 8.71257e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79242 | 0.79242 | 0.79242 | 0.0 | 82.04 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 3.65 Comm | 0.03715 | 0.03715 | 0.03715 | 0.0 | 3.85 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.03 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.13 Other | | 0.09959 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1015292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015292 -438.80071 -438.80071 212.25796 1144.9632 23.714774 -531.90409 -438.80071 0 1015300 -438.80222 -438.80222 275.94955 49.877529 393.00487 384.96626 -438.80222 0 1015400 -438.80298 -438.80298 29.259314 56.718513 28.858204 2.2012242 -438.80298 0 1015500 -438.80303 -438.80303 2.5073361 9.1340441 1.5884612 -3.2004969 -438.80303 0 1015600 -438.80303 -438.80303 -0.34809329 -0.39182454 -0.546942 -0.10551332 -438.80303 0 1015700 -438.80304 -438.80304 -0.21235265 -0.25829278 -0.4791243 0.10035913 -438.80304 0 1015800 -438.80304 -438.80304 -0.33941364 -0.69607069 -0.023285558 -0.29888469 -438.80304 0 1015900 -438.80304 -438.80304 -0.037338799 -0.027817771 -0.082983542 -0.0012150843 -438.80304 0 1016000 -438.80304 -438.80304 -0.15329439 0.84499625 -0.93686983 -0.36800959 -438.80304 0 1016100 -438.80304 -438.80304 -0.24595413 -0.35817497 -0.19090509 -0.18878232 -438.80304 0 1016200 -438.80304 -438.80304 -0.067831595 -0.24409095 -0.020413322 0.061009488 -438.80304 0 1016300 -438.80304 -438.80304 -0.032016635 -0.089862712 0.018289222 -0.024476413 -438.80304 0 1016400 -438.80304 -438.80304 -0.0091459461 -0.022540379 -0.0065065007 0.001609041 -438.80304 0 1016500 -438.80304 -438.80304 -0.00023445307 0.00014245203 -7.746772e-06 -0.00083806447 -438.80304 0 1016557 -438.80304 -438.80304 0.00028737473 7.9969076e-05 0.00030285615 0.00047929897 -438.80304 0 Loop time of 0.709523 on 1 procs for 1265 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 = -438.800705892 -438.803036335 -438.803036335 Force two-norm initial, final = 1.56069 7.31156e-07 Force max component initial, final = 1.4101 5.90724e-07 Final line search alpha, max atom move = 1 5.90724e-07 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51515 | 0.51515 | 0.51515 | 0.0 | 72.60 Neigh | 0.079561 | 0.079561 | 0.079561 | 0.0 | 11.21 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 3.55 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.04 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.16 Other | | 0.08819 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 174 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 : 1016557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016557 -438.92737 -438.92737 310.42324 1308.4807 31.864903 -409.07586 -438.92737 0 1016600 -438.9292 -438.9292 13.733907 12.070946 18.054269 11.076506 -438.9292 0 1016700 -438.92926 -438.92926 -34.16269 -11.996532 -32.100802 -58.390735 -438.92926 0 1016800 -438.92927 -438.92927 -0.45292354 -1.1121098 -0.83833977 0.59167896 -438.92927 0 1016900 -438.92927 -438.92927 -0.01721819 0.071355389 -0.051639093 -0.071370867 -438.92927 0 1017000 -438.92927 -438.92927 -0.0089042722 -0.017200541 -0.012673776 0.0031614997 -438.92927 0 1017100 -438.92927 -438.92927 -5.7706818e-05 -0.0002776987 0.00071725331 -0.00061267506 -438.92927 0 1017123 -438.92927 -438.92927 1.2190554e-05 -0.00010815649 2.8503599e-05 0.00011622455 -438.92927 0 Loop time of 0.4946 on 1 procs for 566 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.927366301 -438.929265242 -438.929265242 Force two-norm initial, final = 1.69129 3.72779e-07 Force max component initial, final = 1.61167 1.43274e-07 Final line search alpha, max atom move = 1 1.43274e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33754 | 0.33754 | 0.33754 | 0.0 | 68.25 Neigh | 0.078641 | 0.078641 | 0.078641 | 0.0 | 15.90 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 4.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.11 Other | | 0.05317 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1017123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017123 -439.04219 -439.04219 -101.73553 441.62468 -54.706634 -692.12464 -439.04219 0 1017200 -439.0464 -439.0464 -6.9643155 -13.292163 -8.0768083 0.47602448 -439.0464 0 1017300 -439.04654 -439.04654 1.989228 -1.1743025 7.392668 -0.25068134 -439.04654 0 1017400 -439.04657 -439.04657 1.1905212 0.91561073 1.3949262 1.2610268 -439.04657 0 1017500 -439.04657 -439.04657 4.5322514 4.1656441 6.6074844 2.8236259 -439.04657 0 1017600 -439.04657 -439.04657 0.0088057207 0.058682114 -0.0018579527 -0.030406999 -439.04657 0 1017700 -439.04657 -439.04657 0.00052982219 0.0005294068 0.00056212198 0.00049793779 -439.04657 0 1017800 -439.04657 -439.04657 0.00018069156 0.00014812921 0.00020349874 0.00019044674 -439.04657 0 1017900 -439.04657 -439.04657 -2.3218116e-07 -2.1256052e-07 -2.9097687e-07 -1.9300608e-07 -439.04657 0 1017961 -439.04657 -439.04657 -4.0584176e-09 -3.1499099e-08 -1.0276335e-08 2.960018e-08 -439.04657 0 Loop time of 0.4463 on 1 procs for 838 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 = -439.042185869 -439.046568674 -439.046568674 Force two-norm initial, final = 1.03692 7.54469e-11 Force max component initial, final = 0.85266 3.87756e-11 Final line search alpha, max atom move = 1 3.87756e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33263 | 0.33263 | 0.33263 | 0.0 | 74.53 Neigh | 0.045115 | 0.045115 | 0.045115 | 0.0 | 10.11 Comm | 0.018032 | 0.018032 | 0.018032 | 0.0 | 4.04 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.16 Other | | 0.04965 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 176 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 : 1017961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017961 -439.13662 -439.13662 -805.03339 -1044.9166 -150.97072 -1219.2128 -439.13662 0 1018000 -439.14822 -439.14822 75.222383 -45.056865 168.51451 102.2095 -439.14822 0 1018100 -439.14921 -439.14921 11.98627 17.307781 -7.9759435 26.626973 -439.14921 0 1018200 -439.14926 -439.14926 -1.7872995 1.4358488 -4.4294676 -2.3682797 -439.14926 0 1018300 -439.14927 -439.14927 -1.158561 1.6917573 -1.2284659 -3.9389744 -439.14927 0 1018400 -439.14928 -439.14928 -0.025211978 -0.039574906 0.043605733 -0.079666762 -439.14928 0 1018500 -439.14928 -439.14928 -0.00013093731 7.4682069e-05 -0.00039991742 -6.7576579e-05 -439.14928 0 1018600 -439.14928 -439.14928 -1.5128737e-05 -1.2696162e-05 -1.3065268e-05 -1.9624781e-05 -439.14928 0 1018700 -439.14928 -439.14928 1.4509227e-08 -1.4373005e-07 -3.8801884e-08 2.2605962e-07 -439.14928 0 1018800 -439.14928 -439.14928 -3.5995975e-09 -4.6467684e-09 -5.2601049e-09 -8.9191918e-10 -439.14928 0 1018900 -439.14928 -439.14928 1.1938087e-08 2.0235059e-08 8.9330867e-09 6.6461142e-09 -439.14928 0 1018973 -439.14928 -439.14928 -1.3438031e-09 -1.0223242e-09 -1.2446867e-09 -1.7643983e-09 -439.14928 0 Loop time of 0.869649 on 1 procs for 1012 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 = -439.136621872 -439.149277094 -439.149277094 Force two-norm initial, final = 2.0248 3.05703e-12 Force max component initial, final = 1.5019 2.1734e-12 Final line search alpha, max atom move = 1 2.1734e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70044 | 0.70044 | 0.70044 | 0.0 | 80.54 Neigh | 0.049837 | 0.049837 | 0.049837 | 0.0 | 5.73 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 2.61 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.03 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.11 Other | | 0.09541 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 184 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 : 1018973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018973 -439.22555 -439.22555 -1097.4587 -1743.4712 -140.70437 -1408.2005 -439.22555 0 1019000 -439.23997 -439.23997 -129.34859 -250.05219 -42.573546 -95.420033 -439.23997 0 1019100 -439.24256 -439.24256 -128.08135 -107.45931 -120.14854 -156.63621 -439.24256 0 1019200 -439.24274 -439.24274 -4.3027646 8.0761436 -13.696327 -7.2881105 -439.24274 0 1019300 -439.24278 -439.24278 -1.3371528 -0.56100257 -1.7016071 -1.7488487 -439.24278 0 1019400 -439.2428 -439.2428 0.5767779 -0.074673593 0.8939177 0.9110896 -439.2428 0 1019500 -439.2428 -439.2428 0.0048380874 0.12896073 -0.027657639 -0.086788833 -439.2428 0 1019600 -439.2428 -439.2428 0.0040166141 -0.058088934 0.017313849 0.052824928 -439.2428 0 1019700 -439.2428 -439.2428 0.018737841 0.031835419 0.010255511 0.014122592 -439.2428 0 1019800 -439.2428 -439.2428 8.2297874e-05 5.8287898e-05 4.7142097e-05 0.00014146363 -439.2428 0 1019900 -439.2428 -439.2428 -1.8057154e-05 -1.0497195e-05 -4.1862247e-05 -1.8120208e-06 -439.2428 0 1020000 -439.2428 -439.2428 7.8128257e-07 7.1239926e-07 1.5008741e-06 1.3057439e-07 -439.2428 0 1020100 -439.2428 -439.2428 -2.8010186e-08 -1.9841444e-08 -2.4170713e-09 -6.1772042e-08 -439.2428 0 1020200 -439.2428 -439.2428 -2.1306411e-09 5.2529924e-09 -1.0445717e-08 -1.1991986e-09 -439.2428 0 1020219 -439.2428 -439.2428 -1.7304279e-08 -2.2244017e-08 -1.443002e-08 -1.52388e-08 -439.2428 0 Loop time of 0.859684 on 1 procs for 1246 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 = -439.22555192 -439.242804333 -439.242804333 Force two-norm initial, final = 2.80201 3.77178e-11 Force max component initial, final = 2.14659 2.73951e-11 Final line search alpha, max atom move = 1 2.73951e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61397 | 0.61397 | 0.61397 | 0.0 | 71.42 Neigh | 0.095947 | 0.095947 | 0.095947 | 0.0 | 11.16 Comm | 0.048751 | 0.048751 | 0.048751 | 0.0 | 5.67 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.04 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.15 Other | | 0.09937 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 328 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020219 -439.30903 -439.30903 -919.05564 -1514.5627 -59.405939 -1183.1982 -439.30903 0 1020300 -439.32134 -439.32134 43.7123 37.568799 18.640949 74.927154 -439.32134 0 1020400 -439.32171 -439.32171 2.798431 -0.62314284 10.660216 -1.64178 -439.32171 0 1020500 -439.32174 -439.32174 3.6044069 6.6757916 -0.10250837 4.2399374 -439.32174 0 1020600 -439.32174 -439.32174 0.059621919 0.18832893 -0.043082527 0.033619352 -439.32174 0 1020700 -439.32174 -439.32174 0.086419719 0.17124035 -0.010154004 0.098172813 -439.32174 0 1020800 -439.32174 -439.32174 0.012560355 -0.0026213528 0.023984729 0.01631769 -439.32174 0 1020900 -439.32174 -439.32174 0.014410364 -0.0053905075 0.029261138 0.019360462 -439.32174 0 1021000 -439.32174 -439.32174 1.9448109e-05 0.0010386095 0.00014189597 -0.0011221612 -439.32174 0 1021100 -439.32174 -439.32174 2.0489726e-06 -4.6336356e-06 8.9076812e-06 1.8728724e-06 -439.32174 0 1021200 -439.32174 -439.32174 1.2329848e-09 1.8753701e-08 -1.3203223e-08 -1.8515234e-09 -439.32174 0 1021296 -439.32174 -439.32174 -2.4582169e-09 -6.8608227e-09 9.8969101e-11 -6.1279722e-10 -439.32174 0 Loop time of 0.887273 on 1 procs for 1077 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 = -439.309026523 -439.321739401 -439.321739401 Force two-norm initial, final = 2.39873 9.05753e-12 Force max component initial, final = 1.86347 8.44427e-12 Final line search alpha, max atom move = 1 8.44427e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71771 | 0.71771 | 0.71771 | 0.0 | 80.89 Neigh | 0.063126 | 0.063126 | 0.063126 | 0.0 | 7.11 Comm | 0.029986 | 0.029986 | 0.029986 | 0.0 | 3.38 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.03 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.11 Other | | 0.07528 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1021296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021296 -439.36793 -439.36793 -644.37512 -1127.8073 32.81759 -838.13566 -439.36793 0 1021300 -439.36889 -439.36889 150.46009 155.64504 250.46447 45.27074 -439.36889 0 1021400 -439.37493 -439.37493 2.9693923 4.0610914 4.4776887 0.36939675 -439.37493 0 1021500 -439.37504 -439.37504 -8.0242371 -10.62619 1.1173671 -14.563888 -439.37504 0 1021600 -439.37504 -439.37504 3.8497556 2.482777 5.1149294 3.9515604 -439.37504 0 1021700 -439.37504 -439.37504 0.3163059 0.25589412 0.46976048 0.22326309 -439.37504 0 1021800 -439.37504 -439.37504 0.13837403 0.085481555 -0.017657963 0.34729849 -439.37504 0 1021844 -439.37504 -439.37504 0.079929399 0.033054141 0.1309882 0.075745852 -439.37504 0 Loop time of 0.594742 on 1 procs for 548 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.367930219 -439.37503976 -439.37503976 Force two-norm initial, final = 1.75303 0.000198157 Force max component initial, final = 1.38686 0.000160913 Final line search alpha, max atom move = 1 0.000160913 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42864 | 0.42864 | 0.42864 | 0.0 | 72.07 Neigh | 0.084402 | 0.084402 | 0.084402 | 0.0 | 14.19 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 2.19 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.06802 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 145 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 : 1021844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021844 -439.39635 -439.39635 -313.72278 -665.30534 133.90165 -409.76466 -439.39635 0 1021900 -439.39872 -439.39872 -7.3373262 -14.950392 -22.544806 15.483219 -439.39872 0 1022000 -439.39884 -439.39884 -0.76889375 -0.67831027 -0.13384812 -1.4945229 -439.39884 0 1022100 -439.39885 -439.39885 0.13429712 -0.13495658 -0.18868814 0.7265361 -439.39885 0 1022200 -439.39885 -439.39885 2.0391038 1.049844 4.0445828 1.0228844 -439.39885 0 1022300 -439.39886 -439.39886 -0.19457929 0.26732299 -0.40745232 -0.44360855 -439.39886 0 1022400 -439.39886 -439.39886 -0.19182651 -0.080411477 -0.035684004 -0.45938404 -439.39886 0 1022500 -439.39886 -439.39886 -0.24335252 -0.22150802 -0.38815167 -0.12039786 -439.39886 0 1022600 -439.39886 -439.39886 -0.0045607522 -0.011845036 -0.0074974352 0.0056602144 -439.39886 0 1022700 -439.39886 -439.39886 -0.0070451345 -0.012490596 -0.0057284523 -0.0029163553 -439.39886 0 1022800 -439.39886 -439.39886 -0.00092439468 -0.0012846214 -0.00073607568 -0.00075248699 -439.39886 0 1022900 -439.39886 -439.39886 -2.3725502e-07 2.8804273e-09 -4.348289e-07 -2.7981659e-07 -439.39886 0 1023000 -439.39886 -439.39886 2.4776949e-08 2.2574127e-08 -1.2870025e-08 6.4626745e-08 -439.39886 0 1023091 -439.39886 -439.39886 -8.8252196e-11 2.9585869e-09 -3.7796302e-09 5.5628675e-10 -439.39886 0 Loop time of 0.693527 on 1 procs for 1247 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 = -439.396349117 -439.398855153 -439.398855153 Force two-norm initial, final = 0.988932 8.69955e-12 Force max component initial, final = 0.81782 4.64294e-12 Final line search alpha, max atom move = 1 4.64294e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50844 | 0.50844 | 0.50844 | 0.0 | 73.31 Neigh | 0.069941 | 0.069941 | 0.069941 | 0.0 | 10.08 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.00 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.04 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.15 Other | | 0.09297 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 120 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 : 1023091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023091 -439.396 -439.396 23.325089 -256.24538 280.28918 45.931471 -439.396 0 1023100 -439.3965 -439.3965 4.9465063 6.50926 22.936989 -14.60673 -439.3965 0 1023200 -439.39662 -439.39662 -7.9254766 -5.4267473 -11.560801 -6.7888813 -439.39662 0 1023300 -439.39663 -439.39663 0.20271083 -0.040893353 -0.080116462 0.72914232 -439.39663 0 1023400 -439.39663 -439.39663 9.8273428 14.760049 -0.55159961 15.273579 -439.39663 0 1023500 -439.39663 -439.39663 0.72544878 0.48647571 0.78689476 0.90297587 -439.39663 0 1023600 -439.39663 -439.39663 -0.014627284 -0.064506245 0.015677497 0.0049468959 -439.39663 0 1023700 -439.39663 -439.39663 -0.037456596 0.029787199 -0.031637736 -0.11051925 -439.39663 0 1023800 -439.39663 -439.39663 0.0014031157 0.021088927 -0.019954334 0.0030747536 -439.39663 0 1023900 -439.39663 -439.39663 0.0070754595 0.0080651339 0.0075385247 0.0056227201 -439.39663 0 1024000 -439.39663 -439.39663 0.00092518275 -0.0048333799 0.0062440715 0.0013648566 -439.39663 0 1024100 -439.39663 -439.39663 0.0028368515 0.0022243014 0.002320474 0.0039657792 -439.39663 0 1024200 -439.39663 -439.39663 9.1603261e-06 8.7617933e-06 9.0189721e-06 9.700213e-06 -439.39663 0 1024275 -439.39663 -439.39663 2.271591e-06 2.21834e-06 2.5320962e-06 2.0643369e-06 -439.39663 0 Loop time of 0.530035 on 1 procs for 1184 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 = -439.395998082 -439.396633083 -439.396633083 Force two-norm initial, final = 0.477056 4.86245e-09 Force max component initial, final = 0.344482 3.11092e-09 Final line search alpha, max atom move = 1 3.11092e-09 Iterations, force evaluations = 1184 2367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41915 | 0.41915 | 0.41915 | 0.0 | 79.08 Neigh | 0.024798 | 0.024798 | 0.024798 | 0.0 | 4.68 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.95 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.06 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.18 Other | | 0.06389 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1024275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024275 -439.37149 -439.37149 288.1023 -9.1381998 477.83112 395.61397 -439.37149 0 1024300 -439.37258 -439.37258 -5.9717957 -9.2876871 -11.736424 3.1087239 -439.37258 0 1024400 -439.37269 -439.37269 -8.4279283 -10.798145 6.0869755 -20.572615 -439.37269 0 1024500 -439.3727 -439.3727 -1.1667117 -1.7203699 -0.87586155 -0.90390352 -439.3727 0 1024600 -439.3727 -439.3727 0.016008126 0.18297203 -0.15135434 0.016406682 -439.3727 0 1024700 -439.3727 -439.3727 -1.3482454 -1.177472 -1.1415604 -1.7257038 -439.3727 0 1024800 -439.3727 -439.3727 -0.053700031 -0.055424195 -0.038218149 -0.067457749 -439.3727 0 1024900 -439.3727 -439.3727 -2.4831356e-05 -0.028869768 0.012403669 0.016391605 -439.3727 0 1025000 -439.3727 -439.3727 -0.0017802426 -0.0014802853 -0.0020408588 -0.0018195838 -439.3727 0 1025100 -439.3727 -439.3727 -3.0594636e-06 -1.131324e-05 -1.9938442e-05 2.2073291e-05 -439.3727 0 1025200 -439.3727 -439.3727 -2.5467197e-08 1.3756966e-07 7.6019641e-08 -2.8999089e-07 -439.3727 0 1025300 -439.3727 -439.3727 3.8131306e-09 -5.1868197e-08 -2.208895e-08 8.5396539e-08 -439.3727 0 1025387 -439.3727 -439.3727 9.478999e-09 1.3359033e-08 1.1036952e-08 4.0410117e-09 -439.3727 0 Loop time of 0.691554 on 1 procs for 1112 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 = -439.37149017 -439.372698664 -439.372698664 Force two-norm initial, final = 0.77333 2.21184e-11 Force max component initial, final = 0.58727 1.6426e-11 Final line search alpha, max atom move = 1 1.6426e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52387 | 0.52387 | 0.52387 | 0.0 | 75.75 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 4.31 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 4.70 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.14 Other | | 0.1042 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1025387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025387 -439.32664 -439.32664 475.91202 124.89114 671.52612 631.31882 -439.32664 0 1025400 -439.32868 -439.32868 -37.270219 -34.895086 4.0219915 -80.937562 -439.32868 0 1025500 -439.3291 -439.3291 4.2693379 2.198033 10.916601 -0.30662005 -439.3291 0 1025600 -439.32912 -439.32912 9.4640396 5.873692 10.928171 11.590255 -439.32912 0 1025700 -439.32912 -439.32912 0.21672263 0.15787849 0.47753392 0.014755482 -439.32912 0 1025800 -439.32912 -439.32912 0.015669067 -0.088202237 0.079255831 0.055953608 -439.32912 0 1025807 -439.32912 -439.32912 -0.029574517 -0.029009104 -0.065422269 0.0057078224 -439.32912 0 Loop time of 0.211859 on 1 procs for 420 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 = -439.32663958 -439.329122622 -439.329122622 Force two-norm initial, final = 1.15922 0.000109454 Force max component initial, final = 0.82545 8.04084e-05 Final line search alpha, max atom move = 1 8.04084e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14779 | 0.14779 | 0.14779 | 0.0 | 69.76 Neigh | 0.033756 | 0.033756 | 0.033756 | 0.0 | 15.93 Comm | 0.009161 | 0.009161 | 0.009161 | 0.0 | 4.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.16 Other | | 0.02073 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 148 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 : 1025807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025807 -439.26548 -439.26548 622.04772 247.11848 829.81589 789.2088 -439.26548 0 1025900 -439.26914 -439.26914 5.639706 5.6460193 5.4126975 5.8604011 -439.26914 0 1026000 -439.2692 -439.2692 6.7107813 4.1626124 8.2608519 7.7088797 -439.2692 0 1026100 -439.26921 -439.26921 -0.26029403 0.5500236 0.9742391 -2.3051448 -439.26921 0 1026200 -439.26921 -439.26921 -1.06013 -1.1690971 -1.1229405 -0.88835244 -439.26921 0 1026300 -439.26921 -439.26921 0.00016490172 -0.0007559202 0.00082305604 0.0004275693 -439.26921 0 1026306 -439.26921 -439.26921 0.0030504687 0.026451282 -0.0086359785 -0.0086638973 -439.26921 0 Loop time of 0.272616 on 1 procs for 499 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 = -439.265484839 -439.269210629 -439.269210629 Force two-norm initial, final = 1.45951 3.61923e-05 Force max component initial, final = 1.02027 3.25408e-05 Final line search alpha, max atom move = 1 3.25408e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18775 | 0.18775 | 0.18775 | 0.0 | 68.87 Neigh | 0.044947 | 0.044947 | 0.044947 | 0.0 | 16.49 Comm | 0.011777 | 0.011777 | 0.011777 | 0.0 | 4.32 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.16 Other | | 0.0276 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 180 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 : 1026306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026306 -439.19346 -439.19346 716.76913 345.15756 936.22042 868.92941 -439.19346 0 1026400 -439.19814 -439.19814 -14.532156 -30.514044 14.036881 -27.119305 -439.19814 0 1026500 -439.19822 -439.19822 5.3703145 9.5813288 5.6349068 0.89470783 -439.19822 0 1026600 -439.19822 -439.19822 -6.7554163 -7.1853096 -4.4989277 -8.5820117 -439.19822 0 1026700 -439.19822 -439.19822 -0.0043466021 0.023011515 -0.10170819 0.06565687 -439.19822 0 1026800 -439.19822 -439.19822 3.9404736e-05 -0.0009438395 -7.2186736e-05 0.0011342404 -439.19822 0 1026900 -439.19822 -439.19822 1.7022437e-05 4.0870698e-05 -7.9146862e-05 8.9343473e-05 -439.19822 0 1027000 -439.19822 -439.19822 1.3150316e-06 -1.3090416e-06 2.7256654e-06 2.5284711e-06 -439.19822 0 1027100 -439.19822 -439.19822 -1.2549888e-07 -1.50222e-07 -1.39741e-07 -8.6533653e-08 -439.19822 0 1027200 -439.19822 -439.19822 -2.2351891e-09 2.3550031e-09 2.6879243e-10 -9.329363e-09 -439.19822 0 1027202 -439.19822 -439.19822 2.2454362e-09 -1.449836e-09 2.6005674e-09 5.5855772e-09 -439.19822 0 Loop time of 0.489317 on 1 procs for 896 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 = -439.193459055 -439.198223098 -439.198223098 Force two-norm initial, final = 1.64757 7.9405e-12 Force max component initial, final = 1.15147 6.87138e-12 Final line search alpha, max atom move = 1 6.87138e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37767 | 0.37767 | 0.37767 | 0.0 | 77.18 Neigh | 0.041683 | 0.041683 | 0.041683 | 0.0 | 8.52 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 3.75 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.04 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.18 Other | | 0.05057 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1027202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027202 -439.11925 -439.11925 687.54571 342.37052 899.24901 821.01761 -439.11925 0 1027300 -439.1241 -439.1241 -17.200973 -9.7462074 -22.623582 -19.23313 -439.1241 0 1027400 -439.12419 -439.12419 -0.16015985 0.2358527 0.61326517 -1.3295974 -439.12419 0 1027500 -439.12419 -439.12419 0.13522735 0.22658133 0.031485469 0.14761524 -439.12419 0 1027600 -439.12419 -439.12419 -0.33306141 -0.56382142 -0.19548866 -0.23987415 -439.12419 0 1027700 -439.12419 -439.12419 -0.018560444 -0.028527264 0.01287363 -0.040027698 -439.12419 0 1027800 -439.12419 -439.12419 -0.013938734 -0.021563999 -0.036136825 0.015884623 -439.12419 0 1027900 -439.12419 -439.12419 -0.029268109 -0.08071145 -0.02645405 0.019361174 -439.12419 0 1028000 -439.12419 -439.12419 -0.00024854424 -3.0216138e-05 -0.0010625561 0.00034713953 -439.12419 0 1028047 -439.12419 -439.12419 1.530197e-06 3.5908917e-07 -4.8717156e-07 4.7186733e-06 -439.12419 0 Loop time of 0.440176 on 1 procs for 845 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 = -439.119254991 -439.124192321 -439.124192321 Force two-norm initial, final = 1.57485 9.91852e-09 Force max component initial, final = 1.10644 5.80744e-09 Final line search alpha, max atom move = 1 5.80744e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32775 | 0.32775 | 0.32775 | 0.0 | 74.46 Neigh | 0.029912 | 0.029912 | 0.029912 | 0.0 | 6.80 Comm | 0.033626 | 0.033626 | 0.033626 | 0.0 | 7.64 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.17 Other | | 0.04795 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 120 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 : 1028047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028047 -439.05583 -439.05583 518.88122 233.16362 685.98869 637.49134 -439.05583 0 1028100 -439.05946 -439.05946 18.540326 16.215575 16.457224 22.948179 -439.05946 0 1028200 -439.05968 -439.05968 -0.11076803 -0.61567769 -0.78216564 1.0655392 -439.05968 0 1028300 -439.05969 -439.05969 -2.0027964 -2.5122373 -3.30649 -0.18966193 -439.05969 0 1028400 -439.05969 -439.05969 0.053459034 0.14923566 -0.19317604 0.20431749 -439.05969 0 1028500 -439.05969 -439.05969 0.1116537 0.13036809 0.07409843 0.13049456 -439.05969 0 1028600 -439.05969 -439.05969 -0.036227781 -0.033979226 -0.036345813 -0.038358304 -439.05969 0 1028700 -439.05969 -439.05969 -0.00073553353 0.003111647 0.0074996976 -0.012817945 -439.05969 0 1028800 -439.05969 -439.05969 0.0054820021 0.00036798921 -0.0070799736 0.023157991 -439.05969 0 1028900 -439.05969 -439.05969 -3.8040844e-05 -4.8808397e-05 -4.8500532e-05 -1.6813602e-05 -439.05969 0 1029000 -439.05969 -439.05969 4.4971179e-07 6.4065701e-07 4.8679401e-07 2.2168435e-07 -439.05969 0 1029100 -439.05969 -439.05969 2.5323559e-08 2.054304e-08 1.7345359e-08 3.8082279e-08 -439.05969 0 1029200 -439.05969 -439.05969 -2.1084058e-10 9.606606e-10 2.9416843e-10 -1.8873508e-09 -439.05969 0 1029219 -439.05969 -439.05969 -7.7624809e-09 -1.6453184e-08 -2.4587572e-09 -4.375501e-09 -439.05969 0 Loop time of 0.511863 on 1 procs for 1172 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 = -439.055834158 -439.059687753 -439.059687753 Force two-norm initial, final = 1.20206 2.12848e-11 Force max component initial, final = 0.844429 2.02644e-11 Final line search alpha, max atom move = 1 2.02644e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39156 | 0.39156 | 0.39156 | 0.0 | 76.50 Neigh | 0.036004 | 0.036004 | 0.036004 | 0.0 | 7.03 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 4.17 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.06 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.20 Other | | 0.06159 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 164 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 : 1029219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029219 -439.01827 -439.01827 306.35025 125.94956 392.70221 400.39899 -439.01827 0 1029300 -439.02033 -439.02033 -13.53094 22.058256 -40.441128 -22.209947 -439.02033 0 1029400 -439.02038 -439.02038 -0.24407693 -4.9503008 0.47345493 3.7446151 -439.02038 0 1029500 -439.02038 -439.02038 -0.12231482 0.11618836 -0.29405277 -0.18908006 -439.02038 0 1029600 -439.02038 -439.02038 -0.25426993 -0.90819253 -0.021171652 0.1665544 -439.02038 0 1029700 -439.02038 -439.02038 0.010541134 0.015148628 0.016039004 0.00043577071 -439.02038 0 1029800 -439.02038 -439.02038 0.00057295091 -0.0019106258 -0.0069346455 0.010564124 -439.02038 0 1029900 -439.02038 -439.02038 0.0010675541 0.0010446435 0.0059791811 -0.0038211624 -439.02038 0 1030000 -439.02038 -439.02038 1.0785823e-05 1.189179e-05 8.8694536e-06 1.1596227e-05 -439.02038 0 1030100 -439.02038 -439.02038 1.9682276e-09 1.0318342e-08 5.4634092e-09 -9.8770683e-09 -439.02038 0 1030200 -439.02038 -439.02038 1.0454877e-08 1.4299947e-08 6.820853e-09 1.0243831e-08 -439.02038 0 1030272 -439.02038 -439.02038 3.8101233e-09 4.0258103e-09 5.0409225e-09 2.3636373e-09 -439.02038 0 Loop time of 0.510633 on 1 procs for 1053 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 = -439.018265896 -439.020383398 -439.020383398 Force two-norm initial, final = 0.716496 1.16249e-11 Force max component initial, final = 0.493101 6.20921e-12 Final line search alpha, max atom move = 1 6.20921e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38171 | 0.38171 | 0.38171 | 0.0 | 74.75 Neigh | 0.033237 | 0.033237 | 0.033237 | 0.0 | 6.51 Comm | 0.031054 | 0.031054 | 0.031054 | 0.0 | 6.08 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.04 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.17 Other | | 0.06352 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 139 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 : 1030272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030272 -439.01611 -439.01611 2.5365184 -35.79371 -22.244199 65.647465 -439.01611 0 1030300 -439.01693 -439.01693 -77.015667 -90.4075 -60.189913 -80.449587 -439.01693 0 1030400 -439.01712 -439.01712 -15.71059 -23.829824 -21.818901 -1.4830444 -439.01712 0 1030500 -439.01718 -439.01718 -0.95472057 -2.0362308 -1.3317292 0.50379831 -439.01718 0 1030600 -439.01719 -439.01719 -1.635257 -3.8825974 3.2321652 -4.2553389 -439.01719 0 1030700 -439.01719 -439.01719 1.4087666 1.8805345 1.4131343 0.93263111 -439.01719 0 1030800 -439.0172 -439.0172 -0.025956293 -0.0013163094 -0.036861809 -0.039690762 -439.0172 0 1030900 -439.0172 -439.0172 0.01682243 0.0073149492 0.024994791 0.018157549 -439.0172 0 1031000 -439.0172 -439.0172 -0.0017450025 -0.0024126474 -0.0020749923 -0.00074736785 -439.0172 0 1031100 -439.0172 -439.0172 7.4860991e-08 -1.2754191e-06 1.7623074e-06 -2.6230534e-07 -439.0172 0 1031200 -439.0172 -439.0172 -6.0919079e-08 -8.1125881e-08 3.2478904e-08 -1.3411026e-07 -439.0172 0 Loop time of 0.745249 on 1 procs for 928 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 = -439.016113955 -439.017200491 -439.017200491 Force two-norm initial, final = 0.120518 1.9751e-10 Force max component initial, final = 0.0808773 1.65217e-10 Final line search alpha, max atom move = 1 1.65217e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51733 | 0.51733 | 0.51733 | 0.0 | 69.42 Neigh | 0.090825 | 0.090825 | 0.090825 | 0.0 | 12.19 Comm | 0.047587 | 0.047587 | 0.047587 | 0.0 | 6.39 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.11 Other | | 0.08848 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 195 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 : 1031200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031200 -439.04828 -439.04828 -315.67518 -223.01637 -460.44985 -263.55934 -439.04828 0 1031300 -439.05 -439.05 38.038831 27.642511 46.010386 40.463596 -439.05 0 1031400 -439.05004 -439.05004 0.92723359 1.4049141 -1.7369902 3.1137768 -439.05004 0 1031500 -439.05004 -439.05004 0.049503845 0.13889364 0.22337107 -0.21375318 -439.05004 0 1031600 -439.05004 -439.05004 0.0026789661 0.0044421987 -0.0088044912 0.012399191 -439.05004 0 1031605 -439.05004 -439.05004 -0.010444872 -0.061832864 0.0056582967 0.024839952 -439.05004 0 Loop time of 0.227649 on 1 procs for 405 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 = -439.048280413 -439.050044673 -439.050044673 Force two-norm initial, final = 0.719171 8.25332e-05 Force max component initial, final = 0.567299 7.61586e-05 Final line search alpha, max atom move = 1 7.61586e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16002 | 0.16002 | 0.16002 | 0.0 | 70.29 Neigh | 0.030187 | 0.030187 | 0.030187 | 0.0 | 13.26 Comm | 0.01006 | 0.01006 | 0.01006 | 0.0 | 4.42 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.19 Other | | 0.02686 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1031605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031605 -439.10373 -439.10373 -542.69958 -374.08511 -779.3955 -474.61813 -439.10373 0 1031700 -439.10713 -439.10713 -1.33895 -3.6037487 -1.9305476 1.5174464 -439.10713 0 1031800 -439.10716 -439.10716 0.15753647 -0.19224432 -0.45939484 1.1242486 -439.10716 0 1031900 -439.10716 -439.10716 -0.32043688 -0.84956587 0.64072738 -0.75247216 -439.10716 0 1032000 -439.10716 -439.10716 0.60405824 0.50779928 -0.058467258 1.3628427 -439.10716 0 1032100 -439.10716 -439.10716 0.060027569 0.11367737 -0.019354236 0.085759572 -439.10716 0 1032200 -439.10716 -439.10716 0.29058152 0.54645416 0.41861441 -0.093324025 -439.10716 0 1032300 -439.10716 -439.10716 0.11979421 -0.028361193 0.21831313 0.1694307 -439.10716 0 1032400 -439.10716 -439.10716 -0.14122951 0.1342219 -0.26213453 -0.29577591 -439.10716 0 1032500 -439.10716 -439.10716 -0.072088304 -0.043568376 -0.083472476 -0.08922406 -439.10716 0 1032600 -439.10716 -439.10716 -0.041152612 -0.044820574 -0.14063309 0.06199583 -439.10716 0 1032700 -439.10716 -439.10716 0.004135665 0.020461255 0.080964353 -0.089018612 -439.10716 0 1032800 -439.10716 -439.10716 -1.4632424e-05 -0.00019052765 0.00013654198 1.0088394e-05 -439.10716 0 1032900 -439.10716 -439.10716 3.2851019e-06 4.309446e-06 3.1622833e-06 2.3835763e-06 -439.10716 0 1032952 -439.10716 -439.10716 -2.2967462e-08 -5.2371431e-09 4.6421934e-09 -6.8307436e-08 -439.10716 0 Loop time of 0.560505 on 1 procs for 1347 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 = -439.103727649 -439.107160594 -439.107160594 Force two-norm initial, final = 1.22839 1.24101e-10 Force max component initial, final = 0.959968 8.41005e-11 Final line search alpha, max atom move = 1 8.41005e-11 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44071 | 0.44071 | 0.44071 | 0.0 | 78.63 Neigh | 0.028014 | 0.028014 | 0.028014 | 0.0 | 5.00 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 4.02 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.05 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.18 Other | | 0.06795 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1032952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032952 -439.16902 -439.16902 -636.43365 -435.02145 -918.25671 -556.02278 -439.16902 0 1033000 -439.1727 -439.1727 -12.321341 -10.859111 -13.67429 -12.430622 -439.1727 0 1033100 -439.1729 -439.1729 -13.428315 -4.6150991 -22.572383 -13.097461 -439.1729 0 1033200 -439.1729 -439.1729 0.94174074 1.3466011 0.051297859 1.4273233 -439.1729 0 1033300 -439.1729 -439.1729 0.017517851 0.31444944 0.040443826 -0.30233972 -439.1729 0 1033400 -439.1729 -439.1729 0.031803323 0.030456159 0.032815463 0.032138347 -439.1729 0 1033500 -439.1729 -439.1729 -0.00014024229 -0.0002135744 -0.00013778115 -6.9371321e-05 -439.1729 0 1033600 -439.1729 -439.1729 1.7869386e-07 9.3209673e-07 2.1561926e-08 -4.1757709e-07 -439.1729 0 1033685 -439.1729 -439.1729 -4.5503973e-07 -1.1520107e-06 3.6788422e-07 -5.8099269e-07 -439.1729 0 Loop time of 0.346323 on 1 procs for 733 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 = -439.169022524 -439.172901789 -439.172901789 Force two-norm initial, final = 1.4413 1.65694e-09 Force max component initial, final = 1.13054 1.41765e-09 Final line search alpha, max atom move = 1 1.41765e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26223 | 0.26223 | 0.26223 | 0.0 | 75.72 Neigh | 0.030676 | 0.030676 | 0.030676 | 0.0 | 8.86 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 4.01 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.04 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.17 Other | | 0.03876 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 127 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 : 1033685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033685 -439.23195 -439.23195 -597.21631 -382.56785 -884.6436 -524.43749 -439.23195 0 1033700 -439.23485 -439.23485 -27.138602 -74.571194 -25.955627 19.111014 -439.23485 0 1033800 -439.23516 -439.23516 -14.659098 -18.643225 -8.1739755 -17.160095 -439.23516 0 1033900 -439.23517 -439.23517 -1.1548011 -0.71853457 -1.5622799 -1.1835889 -439.23517 0 1034000 -439.23517 -439.23517 -0.048529094 -0.067537615 -0.012819588 -0.065230078 -439.23517 0 1034100 -439.23517 -439.23517 -0.084367787 -0.043965047 -0.021389106 -0.18774921 -439.23517 0 1034200 -439.23517 -439.23517 0.021458379 0.014593098 0.024339114 0.025442923 -439.23517 0 1034300 -439.23517 -439.23517 -0.0012965669 -0.00070787603 -0.0019233558 -0.001258469 -439.23517 0 1034400 -439.23517 -439.23517 -1.5860375e-05 6.2173745e-05 -0.00022238514 0.00011263027 -439.23517 0 1034495 -439.23517 -439.23517 -6.8933527e-08 -8.8853241e-08 -2.383076e-07 1.2036026e-07 -439.23517 0 Loop time of 0.360823 on 1 procs for 810 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 = -439.231948154 -439.235168696 -439.235168696 Force two-norm initial, final = 1.36493 3.47901e-10 Force max component initial, final = 1.0887 2.93325e-10 Final line search alpha, max atom move = 1 2.93325e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28076 | 0.28076 | 0.28076 | 0.0 | 77.81 Neigh | 0.024662 | 0.024662 | 0.024662 | 0.0 | 6.83 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 3.82 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.18 Other | | 0.04082 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 94 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 : 1034495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034495 -439.28468 -439.28468 -480.67016 -261.22386 -751.97762 -428.80901 -439.28468 0 1034500 -439.28528 -439.28528 102.07602 -422.56648 336.03833 392.7562 -439.28528 0 1034600 -439.28678 -439.28678 5.0756551 7.2243228 6.6052984 1.397344 -439.28678 0 1034700 -439.2868 -439.2868 0.35022023 1.4479612 -0.22733996 -0.16996059 -439.2868 0 1034800 -439.2868 -439.2868 -0.15193181 -0.21029448 -0.51964722 0.27414626 -439.2868 0 1034900 -439.2868 -439.2868 -0.00020228789 0.0040050744 0.0014238885 -0.0060358266 -439.2868 0 1035000 -439.2868 -439.2868 4.4601067e-05 2.9211571e-05 6.8500747e-06 9.7741555e-05 -439.2868 0 1035100 -439.2868 -439.2868 2.2513487e-07 2.9611125e-07 1.5270138e-07 2.2659198e-07 -439.2868 0 1035200 -439.2868 -439.2868 7.8344177e-08 7.400829e-08 6.5130781e-08 9.5893458e-08 -439.2868 0 1035257 -439.2868 -439.2868 1.054844e-09 1.5661839e-09 -9.3009459e-10 2.5284428e-09 -439.2868 0 Loop time of 0.353699 on 1 procs for 762 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 = -439.284675177 -439.286796527 -439.286796527 Force two-norm initial, final = 1.12444 4.47658e-12 Force max component initial, final = 0.925099 3.1095e-12 Final line search alpha, max atom move = 1 3.1095e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28399 | 0.28399 | 0.28399 | 0.0 | 80.29 Neigh | 0.016884 | 0.016884 | 0.016884 | 0.0 | 4.77 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 3.71 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.05 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.17 Other | | 0.03891 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1035257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035257 -439.32256 -439.32256 -343.92156 -129.96172 -590.53061 -311.27234 -439.32256 0 1035300 -439.3237 -439.3237 -8.3204058 -9.5593359 -2.1385955 -13.263286 -439.3237 0 1035400 -439.32373 -439.32373 -5.6067481 -5.5886884 -6.4503693 -4.7811866 -439.32373 0 1035500 -439.32373 -439.32373 -0.32298792 -0.32428913 -0.44698812 -0.19768651 -439.32373 0 1035600 -439.32373 -439.32373 -0.20193444 -0.36485622 0.10703093 -0.34797802 -439.32373 0 1035700 -439.32373 -439.32373 1.6800779e-05 0.00041753493 0.00080594916 -0.0011730818 -439.32373 0 1035800 -439.32373 -439.32373 1.1170543e-05 1.0543703e-05 1.2036675e-05 1.0931252e-05 -439.32373 0 1035900 -439.32373 -439.32373 7.2479746e-08 5.7423243e-08 9.9739738e-08 6.0276258e-08 -439.32373 0 1035944 -439.32373 -439.32373 -8.8086845e-09 -5.2380685e-09 -1.0059787e-08 -1.1128198e-08 -439.32373 0 Loop time of 0.292521 on 1 procs for 687 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 = -439.322558328 -439.323734458 -439.323734458 Force two-norm initial, final = 0.845154 1.95996e-11 Force max component initial, final = 0.726282 1.36831e-11 Final line search alpha, max atom move = 1 1.36831e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22995 | 0.22995 | 0.22995 | 0.0 | 78.61 Neigh | 0.016691 | 0.016691 | 0.016691 | 0.0 | 5.71 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 4.04 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.05 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.18 Other | | 0.03339 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1035944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035944 -439.3436 -439.3436 -191.02881 9.5518458 -409.42064 -173.21763 -439.3436 0 1036000 -439.34406 -439.34406 -0.36776546 -1.3022385 -1.1064257 1.3053678 -439.34406 0 1036100 -439.34406 -439.34406 2.4891804 1.4394335 4.3511476 1.6769602 -439.34406 0 1036200 -439.34406 -439.34406 -0.018664171 0.31684385 -0.16529739 -0.20753897 -439.34406 0 1036300 -439.34406 -439.34406 0.01409103 -0.002901287 0.03264309 0.012531286 -439.34406 0 1036332 -439.34406 -439.34406 0.00024212713 0.0093508814 -0.011345163 0.0027206633 -439.34406 0 Loop time of 0.186357 on 1 procs for 388 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 = -439.343603532 -439.344062114 -439.344062114 Force two-norm initial, final = 0.551516 1.94836e-05 Force max component initial, final = 0.503441 1.39537e-05 Final line search alpha, max atom move = 1 1.39537e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14585 | 0.14585 | 0.14585 | 0.0 | 78.27 Neigh | 0.011165 | 0.011165 | 0.011165 | 0.0 | 5.99 Comm | 0.0072031 | 0.0072031 | 0.0072031 | 0.0 | 3.87 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.05 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.19 Other | | 0.0217 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1036332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036332 -439.34763 -439.34763 -23.174657 197.69883 -247.54497 -19.677827 -439.34763 0 1036400 -439.34778 -439.34778 0.64963539 1.0852528 0.62740099 0.23625244 -439.34778 0 1036500 -439.34778 -439.34778 -0.082097217 -0.82229784 -0.079177258 0.65518345 -439.34778 0 1036600 -439.34778 -439.34778 -0.062489723 -0.11629328 -0.071654209 0.00047831831 -439.34778 0 1036700 -439.34778 -439.34778 -0.038247827 -0.74094898 0.22135218 0.40485332 -439.34778 0 1036800 -439.34778 -439.34778 0.21021699 0.32133609 0.33197399 -0.022659101 -439.34778 0 1036900 -439.34778 -439.34778 0.061980354 0.049454432 0.12577803 0.010708603 -439.34778 0 1037000 -439.34778 -439.34778 0.069415393 -0.040714704 0.050643789 0.19831709 -439.34778 0 1037100 -439.34778 -439.34778 0.014794957 0.066263926 -0.018978283 -0.0029007724 -439.34778 0 1037200 -439.34778 -439.34778 0.056582413 0.045068141 0.042439909 0.082239189 -439.34778 0 1037300 -439.34778 -439.34778 0.078319115 0.049679809 0.084332141 0.10094539 -439.34778 0 1037400 -439.34778 -439.34778 -0.16851621 -0.22035627 -0.24271799 -0.042474354 -439.34778 0 1037500 -439.34778 -439.34778 0.0068325013 0.0092825766 0.0094040974 0.0018108298 -439.34778 0 1037600 -439.34778 -439.34778 0.0016740814 0.0053758041 0.0044946247 -0.0048481846 -439.34778 0 1037700 -439.34778 -439.34778 0.0032799331 0.0014305559 0.0010825762 0.0073266672 -439.34778 0 1037800 -439.34778 -439.34778 0.0032477883 0.0039113228 0.0026533329 0.0031787094 -439.34778 0 1037900 -439.34778 -439.34778 0.00021680788 -0.00012271047 0.00035156381 0.0004215703 -439.34778 0 1037950 -439.34778 -439.34778 0.0013911342 0.0020062649 0.0010536794 0.0011134584 -439.34778 0 Loop time of 0.773312 on 1 procs for 1618 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 = -439.347632247 -439.347781591 -439.347781591 Force two-norm initial, final = 0.391547 3.18566e-06 Force max component initial, final = 0.304359 2.46598e-06 Final line search alpha, max atom move = 1 2.46598e-06 Iterations, force evaluations = 1618 3236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64856 | 0.64856 | 0.64856 | 0.0 | 83.87 Neigh | 0.0056708 | 0.0056708 | 0.0056708 | 0.0 | 0.73 Comm | 0.027094 | 0.027094 | 0.027094 | 0.0 | 3.50 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.05 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.20 Other | | 0.09011 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1037950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037950 -439.33138 -439.33138 243.1477 576.18229 -128.75631 282.01713 -439.33138 0 1038000 -439.33265 -439.33265 11.023703 5.4041347 9.8455356 17.821438 -439.33265 0 1038100 -439.33266 -439.33266 -1.4976053 -2.4285334 -1.0190993 -1.0451831 -439.33266 0 1038200 -439.33267 -439.33267 0.46576475 -1.7160584 0.69230482 2.4210479 -439.33267 0 1038300 -439.33267 -439.33267 0.044838101 0.0503238 0.048208731 0.035981771 -439.33267 0 1038400 -439.33267 -439.33267 0.0023057068 0.0019637777 0.00018152669 0.0047718161 -439.33267 0 1038500 -439.33267 -439.33267 0.00048888785 -0.0025703475 0.0010944147 0.0029425964 -439.33267 0 1038600 -439.33267 -439.33267 0.0037946839 0.0046224998 0.0056164032 0.0011451488 -439.33267 0 1038652 -439.33267 -439.33267 0.00077895836 0.00045493237 0.0014126197 0.00046932301 -439.33267 0 Loop time of 0.384181 on 1 procs for 702 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 = -439.331383439 -439.332670235 -439.332670235 Force two-norm initial, final = 0.815761 1.98118e-06 Force max component initial, final = 0.70841 1.73764e-06 Final line search alpha, max atom move = 1 1.73764e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29437 | 0.29437 | 0.29437 | 0.0 | 76.62 Neigh | 0.024452 | 0.024452 | 0.024452 | 0.0 | 6.36 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 4.12 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.05 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.19 Other | | 0.04859 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1038652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038652 -439.28899 -439.28899 592.45553 1085.6848 -35.045072 726.72682 -439.28899 0 1038700 -439.29372 -439.29372 -14.429503 -96.22396 -10.887006 63.822457 -439.29372 0 1038800 -439.29381 -439.29381 -0.54429237 -2.1510125 -2.6408738 3.1590092 -439.29381 0 1038900 -439.29382 -439.29382 -0.70501864 -1.3960464 0.49479856 -1.2138081 -439.29382 0 1039000 -439.29382 -439.29382 1.3109731 3.3057493 -1.6884018 2.3155717 -439.29382 0 1039100 -439.29382 -439.29382 1.6135657 2.8230399 0.82893151 1.1887257 -439.29382 0 1039200 -439.29382 -439.29382 -0.0086775641 -0.0057254427 -0.011010848 -0.0092964012 -439.29382 0 1039300 -439.29382 -439.29382 -9.3694237e-06 -3.5975399e-05 -3.4172968e-06 1.1284424e-05 -439.29382 0 1039400 -439.29382 -439.29382 -4.1944334e-08 -7.0527526e-08 -2.6828675e-08 -2.8476801e-08 -439.29382 0 1039500 -439.29382 -439.29382 4.1181073e-09 4.6843115e-09 4.9575945e-09 2.7124158e-09 -439.29382 0 1039600 -439.29382 -439.29382 1.591793e-12 -1.8674652e-09 -1.8618285e-10 2.0584234e-09 -439.29382 0 1039698 -439.29382 -439.29382 -3.9315637e-09 -5.0615517e-09 -5.7643063e-09 -9.6883318e-10 -439.29382 0 Loop time of 0.508678 on 1 procs for 1046 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 = -439.288987604 -439.293822312 -439.293822312 Force two-norm initial, final = 1.63108 9.61553e-12 Force max component initial, final = 1.33499 7.09355e-12 Final line search alpha, max atom move = 1 7.09355e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39384 | 0.39384 | 0.39384 | 0.0 | 77.42 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 6.12 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.97 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.04 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.20 Other | | 0.06232 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 129 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 : 1039698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039698 -439.21979 -439.21979 913.43895 1531.4769 55.25736 1153.5826 -439.21979 0 1039700 -439.2211 -439.2211 -292.04425 -187.0758 -299.05266 -390.00428 -439.2211 0 1039800 -439.22992 -439.22992 0.87229261 -2.3044517 23.434917 -18.513588 -439.22992 0 1039900 -439.23001 -439.23001 0.31882212 1.2841796 0.22523579 -0.55294904 -439.23001 0 1040000 -439.23002 -439.23002 -1.6633756 -0.53813606 -6.2743244 1.8223338 -439.23002 0 1040100 -439.23002 -439.23002 -0.061090215 -0.20962739 -0.17121157 0.19756832 -439.23002 0 1040200 -439.23002 -439.23002 -0.076472465 -0.072166381 -0.029269889 -0.12798112 -439.23002 0 1040300 -439.23002 -439.23002 -6.5065835e-05 -4.3964624e-05 -0.00031661611 0.00016538322 -439.23002 0 1040400 -439.23002 -439.23002 3.2292898e-07 1.8850828e-07 6.2447962e-07 1.5579904e-07 -439.23002 0 1040500 -439.23002 -439.23002 3.1668048e-08 -3.8400517e-09 6.6802028e-08 3.2042168e-08 -439.23002 0 1040600 -439.23002 -439.23002 -4.6858065e-10 -1.5013349e-09 8.0933893e-10 -7.1374601e-10 -439.23002 0 1040656 -439.23002 -439.23002 1.1104865e-09 7.6459507e-10 1.2567032e-09 1.3101612e-09 -439.23002 0 Loop time of 0.483547 on 1 procs for 958 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 = -439.219791605 -439.23001984 -439.23001984 Force two-norm initial, final = 2.39581 2.95661e-12 Force max component initial, final = 1.88368 1.61215e-12 Final line search alpha, max atom move = 1 1.61215e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36927 | 0.36927 | 0.36927 | 0.0 | 76.37 Neigh | 0.038558 | 0.038558 | 0.038558 | 0.0 | 7.97 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.92 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.04 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.18 Other | | 0.0557 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 163 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 : 1040656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040656 -439.13306 -439.13306 1101.5753 1747.1119 123.15407 1434.4599 -439.13306 0 1040700 -439.14769 -439.14769 -133.42721 -102.63378 -176.81506 -120.83277 -439.14769 0 1040800 -439.14816 -439.14816 -1.4878018 -3.6007201 -2.6151692 1.752484 -439.14816 0 1040900 -439.14818 -439.14818 5.3304654 2.0718504 9.2118762 4.7076696 -439.14818 0 1041000 -439.14819 -439.14819 6.7194647 8.9969289 4.8484825 6.3129827 -439.14819 0 1041100 -439.14819 -439.14819 -2.5535838 -3.1439427 -7.0761616 2.5593528 -439.14819 0 1041200 -439.14819 -439.14819 -0.02629934 -0.045016388 -0.0026915201 -0.031190112 -439.14819 0 1041300 -439.14819 -439.14819 -0.0054569847 -0.0069673405 -0.0035883486 -0.005815265 -439.14819 0 1041400 -439.14819 -439.14819 -1.0309724e-07 -4.3533513e-06 -2.3796756e-05 2.7840816e-05 -439.14819 0 1041500 -439.14819 -439.14819 -2.4955876e-08 4.3018728e-08 -3.5235547e-09 -1.143628e-07 -439.14819 0 1041600 -439.14819 -439.14819 -7.3209908e-10 1.2624725e-10 -3.365596e-10 -1.9859849e-09 -439.14819 0 1041643 -439.14819 -439.14819 1.690328e-09 2.0925856e-09 3.0649626e-09 -8.6564206e-11 -439.14819 0 Loop time of 0.539686 on 1 procs for 987 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 = -439.133060633 -439.148190672 -439.148190672 Force two-norm initial, final = 2.83017 4.89545e-12 Force max component initial, final = 2.14988 3.77623e-12 Final line search alpha, max atom move = 1 3.77623e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40404 | 0.40404 | 0.40404 | 0.0 | 74.87 Neigh | 0.047292 | 0.047292 | 0.047292 | 0.0 | 8.76 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 4.28 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.04 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.18 Other | | 0.06405 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1041643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041643 -439.04125 -439.04125 829.97876 1093.0456 123.30255 1273.5881 -439.04125 0 1041700 -439.05275 -439.05275 -3.6157365 1.1684532 4.1223798 -16.138042 -439.05275 0 1041800 -439.05306 -439.05306 -0.13536097 0.036541891 0.63822597 -1.0808508 -439.05306 0 1041900 -439.05307 -439.05307 -9.3691667 -18.383178 -3.1098684 -6.6144542 -439.05307 0 1042000 -439.05307 -439.05307 1.7028229 1.2909176 2.1342898 1.6832612 -439.05307 0 1042100 -439.05307 -439.05307 -0.29747582 -0.17785967 -0.21166203 -0.50290575 -439.05307 0 1042199 -439.05307 -439.05307 0.0024760594 0.0039819325 0.0020144409 0.0014318048 -439.05307 0 Loop time of 0.333706 on 1 procs for 556 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 = -439.041253094 -439.053068103 -439.053068103 Force two-norm initial, final = 2.11807 6.013e-06 Force max component initial, final = 1.56815 4.9023e-06 Final line search alpha, max atom move = 1 4.9023e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23047 | 0.23047 | 0.23047 | 0.0 | 69.06 Neigh | 0.052095 | 0.052095 | 0.052095 | 0.0 | 15.61 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 4.51 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.16 Other | | 0.03545 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 207 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 : 1042199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042199 -438.9353 -438.9353 133.17705 -364.16742 42.79871 720.89985 -438.9353 0 1042200 -438.93562 -438.93562 -505.98391 -616.39598 -446.7775 -454.77824 -438.93562 0 1042300 -438.93959 -438.93959 23.231541 15.120534 4.2921093 50.281979 -438.93959 0 1042400 -438.93964 -438.93964 -0.49364658 -0.48195591 -0.084552291 -0.91443154 -438.93964 0 1042500 -438.93965 -438.93965 0.62070113 0.84269624 0.44166602 0.57774115 -438.93965 0 1042600 -438.93965 -438.93965 0.82935479 1.7952178 0.91998963 -0.22714303 -438.93965 0 1042700 -438.93965 -438.93965 0.032767879 -0.0018722466 0.052249805 0.047926079 -438.93965 0 1042800 -438.93965 -438.93965 0.0040419149 0.002412411 -0.0063909239 0.016104258 -438.93965 0 1042900 -438.93965 -438.93965 0.035359457 0.032806721 0.05064803 0.02262362 -438.93965 0 1043000 -438.93965 -438.93965 2.6587188e-07 -1.4178929e-05 5.714012e-06 9.2625329e-06 -438.93965 0 1043100 -438.93965 -438.93965 -6.2375892e-11 -4.5310043e-08 -1.778297e-08 6.2905886e-08 -438.93965 0 1043200 -438.93965 -438.93965 -6.780864e-09 -3.112097e-08 -9.7373379e-09 2.0515716e-08 -438.93965 0 1043300 -438.93965 -438.93965 3.9185268e-08 7.474533e-08 1.2725052e-09 4.1537968e-08 -438.93965 0 1043400 -438.93965 -438.93965 3.0786048e-09 3.8801521e-09 2.4048553e-09 2.950807e-09 -438.93965 0 1043429 -438.93965 -438.93965 1.226969e-08 2.9166083e-08 5.2221066e-09 2.4208817e-09 -438.93965 0 Loop time of 0.61525 on 1 procs for 1230 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 = -438.935299325 -438.939652377 -438.939652377 Force two-norm initial, final = 1.02856 3.68017e-11 Force max component initial, final = 0.888077 3.59512e-11 Final line search alpha, max atom move = 1 3.59512e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46951 | 0.46951 | 0.46951 | 0.0 | 76.31 Neigh | 0.046743 | 0.046743 | 0.046743 | 0.0 | 7.60 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 4.09 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.05 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.18 Other | | 0.07242 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 172 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 : 1043429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043429 -438.81268 -438.81268 -304.79424 -1289.4534 -29.318757 404.38945 -438.81268 0 1043500 -438.81442 -438.81442 -3.5364452 -3.5564869 -2.8258283 -4.2270205 -438.81442 0 1043600 -438.81445 -438.81445 0.36873709 1.0832114 1.3386108 -1.3156109 -438.81445 0 1043700 -438.81445 -438.81445 -0.71137527 -2.4082952 -0.75747262 1.031642 -438.81445 0 1043800 -438.81445 -438.81445 -0.76151334 -0.61161536 -0.71444961 -0.95847504 -438.81445 0 1043900 -438.81445 -438.81445 -0.036725766 0.036666164 -0.076298989 -0.070544473 -438.81445 0 1044000 -438.81445 -438.81445 -0.09098241 -0.045326542 -0.13046278 -0.097157912 -438.81445 0 1044100 -438.81445 -438.81445 -0.0086628394 -0.032221019 0.004904117 0.0013283838 -438.81445 0 1044200 -438.81445 -438.81445 -0.00072324039 -0.0014520963 -0.00065310971 -6.4515126e-05 -438.81445 0 1044300 -438.81445 -438.81445 -6.1782134e-05 -0.00042650618 0.0010679553 -0.00082679556 -438.81445 0 1044400 -438.81445 -438.81445 0.00012697316 0.00013492902 6.5991506e-05 0.00017999895 -438.81445 0 1044500 -438.81445 -438.81445 -9.3607529e-08 1.2420465e-08 -1.7024469e-06 1.4092038e-06 -438.81445 0 1044600 -438.81445 -438.81445 -3.9733142e-08 -1.8136376e-08 -1.3538573e-08 -8.7524476e-08 -438.81445 0 1044666 -438.81445 -438.81445 -4.9799728e-11 8.3945817e-10 1.2280043e-10 -1.1116578e-09 -438.81445 0 Loop time of 0.575486 on 1 procs for 1237 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 = -438.812676456 -438.814449074 -438.814449074 Force two-norm initial, final = 1.66814 3.19794e-12 Force max component initial, final = 1.5886 1.36849e-12 Final line search alpha, max atom move = 1 1.36849e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45744 | 0.45744 | 0.45744 | 0.0 | 79.49 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 3.93 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 3.98 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.05 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.20 Other | | 0.07108 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 102 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 : 1044666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044666 -438.6914 -438.6914 -223.46234 -1189.0619 -27.140751 545.81567 -438.6914 0 1044700 -438.69362 -438.69362 -82.239506 -49.849062 -135.73579 -61.133664 -438.69362 0 1044800 -438.69374 -438.69374 0.64651079 2.6318933 -1.4763673 0.78400643 -438.69374 0 1044900 -438.69375 -438.69375 -4.7536688 -6.2573348 -1.0633448 -6.9403267 -438.69375 0 1045000 -438.69375 -438.69375 -0.73709055 -0.56859659 -0.76955397 -0.87312108 -438.69375 0 1045100 -438.69375 -438.69375 0.1186226 0.086465917 0.21082686 0.058575035 -438.69375 0 1045200 -438.69375 -438.69375 0.093647365 0.052733371 0.069648477 0.15856025 -438.69375 0 1045300 -438.69375 -438.69375 0.015542598 0.018363791 0.019098987 0.009165015 -438.69375 0 1045400 -438.69375 -438.69375 0.0010886817 0.00099708956 0.00066016114 0.0016087945 -438.69375 0 1045500 -438.69375 -438.69375 3.8148928e-05 -3.1135044e-06 -0.00027255445 0.00039011474 -438.69375 0 1045600 -438.69375 -438.69375 4.8374324e-05 5.0700534e-05 4.5867508e-05 4.8554929e-05 -438.69375 0 1045700 -438.69375 -438.69375 -3.6340189e-08 -4.0493775e-08 -4.8264052e-08 -2.0262741e-08 -438.69375 0 1045761 -438.69375 -438.69375 1.4131957e-08 -1.1127691e-07 1.3746101e-08 1.3992668e-07 -438.69375 0 Loop time of 0.521915 on 1 procs for 1095 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 = -438.691400988 -438.693749561 -438.693749561 Force two-norm initial, final = 1.61851 2.2277e-10 Force max component initial, final = 1.46463 1.72228e-10 Final line search alpha, max atom move = 1 1.72228e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40528 | 0.40528 | 0.40528 | 0.0 | 77.65 Neigh | 0.030677 | 0.030677 | 0.030677 | 0.0 | 5.88 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 4.09 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.05 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.20 Other | | 0.06336 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 1045761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045761 -438.69753 -438.69753 -5.888602 9.707944 8.2409125 -35.614662 -438.69753 0 1045800 -438.69754 -438.69754 -7.4658455 -14.721987 -7.4275675 -0.24798242 -438.69754 0 1045900 -438.69754 -438.69754 0.050652373 0.038010337 0.073666879 0.040279902 -438.69754 0 1046000 -438.69754 -438.69754 -0.00075606865 0.0068292755 0.0041262107 -0.013223692 -438.69754 0 1046100 -438.69754 -438.69754 -3.5090549e-06 -2.7829251e-05 -4.9528709e-05 6.6830795e-05 -438.69754 0 1046200 -438.69754 -438.69754 1.5144914e-06 1.6006279e-06 1.6750218e-06 1.2678244e-06 -438.69754 0 1046300 -438.69754 -438.69754 6.4960827e-08 5.6401522e-08 5.1078272e-08 8.7402686e-08 -438.69754 0 1046400 -438.69754 -438.69754 6.6874648e-10 2.6512268e-09 2.8768019e-10 -9.3266754e-10 -438.69754 0 1046500 -438.69754 -438.69754 2.2833455e-09 1.488059e-09 5.9134915e-09 -5.5151379e-10 -438.69754 0 1046519 -438.69754 -438.69754 -1.0710612e-10 8.0767477e-11 6.2787846e-10 -1.0299643e-09 -438.69754 0 Loop time of 0.356306 on 1 procs for 758 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 = -438.697529338 -438.697536382 -438.697536382 Force two-norm initial, final = 0.0476787 1.79221e-12 Force max component initial, final = 0.0438623 1.2685e-12 Final line search alpha, max atom move = 1 1.2685e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2906 | 0.2906 | 0.2906 | 0.0 | 81.56 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 1.04 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 3.89 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.05 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.21 Other | | 0.04721 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 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 : 1046519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046519 -438.58758 -438.58758 3.685451 -775.33716 18.692308 767.70121 -438.58758 0 1046600 -438.59066 -438.59066 -3.8084685 -3.5516042 -11.492812 3.6190111 -438.59066 0 1046700 -438.59073 -438.59073 -2.1914266 -1.3819445 -0.49898161 -4.6933536 -438.59073 0 1046800 -438.59076 -438.59076 1.4379804 0.68635569 1.9907303 1.6368551 -438.59076 0 1046900 -438.59076 -438.59076 -0.12107541 -0.36443436 0.2757199 -0.27451175 -438.59076 0 1047000 -438.59076 -438.59076 -9.1132321e-05 4.0316967e-05 -0.00028171213 -3.2001804e-05 -438.59076 0 1047100 -438.59076 -438.59076 -4.3496271e-05 -6.1567449e-05 -1.652428e-05 -5.2397083e-05 -438.59076 0 1047200 -438.59076 -438.59076 -2.7288991e-05 -3.0158791e-05 -4.7719286e-05 -3.9888964e-06 -438.59076 0 1047300 -438.59076 -438.59076 -1.9525449e-07 -2.745975e-07 -1.3293602e-07 -1.7822994e-07 -438.59076 0 1047381 -438.59076 -438.59076 1.6030924e-09 5.7976695e-09 1.845484e-09 -2.8338762e-09 -438.59076 0 Loop time of 0.454482 on 1 procs for 862 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 = -438.587579368 -438.590761865 -438.590761865 Force two-norm initial, final = 1.36034 9.93113e-12 Force max component initial, final = 0.954885 7.14608e-12 Final line search alpha, max atom move = 1 7.14608e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33924 | 0.33924 | 0.33924 | 0.0 | 74.64 Neigh | 0.041616 | 0.041616 | 0.041616 | 0.0 | 9.16 Comm | 0.018756 | 0.018756 | 0.018756 | 0.0 | 4.13 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.04 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.17 Other | | 0.05391 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8531 Ave neighs/atom = 73.5431 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 : 1047381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047381 -438.49939 -438.49939 152.90091 -470.48546 53.691703 875.49651 -438.49939 0 1047400 -438.50247 -438.50247 -32.110847 -11.198146 -84.096788 -1.0376077 -438.50247 0 1047500 -438.50298 -438.50298 0.47414198 14.702262 -8.7915935 -4.4882424 -438.50298 0 1047600 -438.50304 -438.50304 -3.191265 2.6696278 -8.1551355 -4.0882873 -438.50304 0 1047700 -438.50305 -438.50305 -0.18019503 -0.6204579 -0.34224313 0.42211593 -438.50305 0 1047800 -438.50305 -438.50305 -0.41716221 0.73163205 -0.80580919 -1.1773095 -438.50305 0 1047900 -438.50305 -438.50305 0.064974174 0.071986919 0.1022242 0.020711405 -438.50305 0 1048000 -438.50305 -438.50305 0.00081362932 3.0510501e-05 0.0017864665 0.00062391093 -438.50305 0 1048100 -438.50305 -438.50305 -3.5246769e-06 -2.9519565e-05 1.8987048e-05 -4.1513389e-08 -438.50305 0 1048200 -438.50305 -438.50305 -1.6460303e-08 4.1778613e-08 -3.5441799e-08 -5.5717724e-08 -438.50305 0 1048300 -438.50305 -438.50305 4.7213783e-09 1.5001012e-08 1.7804409e-09 -2.6173181e-09 -438.50305 0 1048397 -438.50305 -438.50305 -1.4053084e-09 -1.3969722e-09 -1.4379035e-09 -1.3810495e-09 -438.50305 0 Loop time of 0.544505 on 1 procs for 1016 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 = -438.499388884 -438.503049557 -438.503049557 Force two-norm initial, final = 1.24964 3.37616e-12 Force max component initial, final = 1.07826 1.77084e-12 Final line search alpha, max atom move = 1 1.77084e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41592 | 0.41592 | 0.41592 | 0.0 | 76.38 Neigh | 0.041553 | 0.041553 | 0.041553 | 0.0 | 7.63 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 4.03 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.04 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.19 Other | | 0.06386 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 177 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 : 1048397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048397 -438.43272 -438.43272 211.28864 -292.75888 71.529452 855.09535 -438.43272 0 1048400 -438.4332 -438.4332 52.983352 39.035793 110.15877 9.7554889 -438.4332 0 1048500 -438.43601 -438.43601 19.77629 9.7120574 44.793859 4.8229549 -438.43601 0 1048600 -438.43605 -438.43605 0.3515246 0.16930468 -2.0443274 2.9295965 -438.43605 0 1048700 -438.43606 -438.43606 -0.98210287 -1.0021122 -1.1587797 -0.78541676 -438.43606 0 1048800 -438.43606 -438.43606 -1.2061407 -0.64340878 -1.3858745 -1.5891387 -438.43606 0 1048900 -438.43606 -438.43606 -0.003160597 -0.0076430981 0.014493533 -0.016332226 -438.43606 0 1049000 -438.43606 -438.43606 0.07132877 0.082870153 0.063102597 0.068013559 -438.43606 0 1049100 -438.43606 -438.43606 0.00075594175 0.0070116269 -1.4334244e-05 -0.0047294674 -438.43606 0 1049200 -438.43606 -438.43606 0.00094620105 0.00062655636 0.0012620872 0.00094995962 -438.43606 0 1049300 -438.43606 -438.43606 2.4298412e-07 1.7810776e-06 1.4729958e-06 -2.525121e-06 -438.43606 0 1049400 -438.43606 -438.43606 -1.2618385e-09 -7.577898e-10 2.0545016e-10 -3.233176e-09 -438.43606 0 1049450 -438.43606 -438.43606 2.6796332e-09 1.2369879e-09 -2.6165291e-09 9.418441e-09 -438.43606 0 Loop time of 0.539097 on 1 procs for 1053 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 = -438.432721692 -438.436058693 -438.436058693 Force two-norm initial, final = 1.1423 1.33405e-11 Force max component initial, final = 1.05326 1.15983e-11 Final line search alpha, max atom move = 1 1.15983e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40732 | 0.40732 | 0.40732 | 0.0 | 75.56 Neigh | 0.045784 | 0.045784 | 0.045784 | 0.0 | 8.49 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 4.14 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.04 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.18 Other | | 0.06248 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1049450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049450 -438.38507 -438.38507 225.86002 -164.77112 74.248497 768.10269 -438.38507 0 1049500 -438.38753 -438.38753 -26.171591 -71.896311 -23.715726 17.097265 -438.38753 0 1049600 -438.38766 -438.38766 -8.7837941 -9.3097546 -9.0919791 -7.9496485 -438.38766 0 1049700 -438.38767 -438.38767 -0.087777896 -0.14619142 -0.10555783 -0.011584439 -438.38767 0 1049800 -438.38768 -438.38768 -0.097289254 0.026638963 -0.16420809 -0.15429863 -438.38768 0 1049900 -438.38768 -438.38768 0.038721881 0.16324038 -0.049640788 0.0025660547 -438.38768 0 1050000 -438.38768 -438.38768 -0.00024440796 0.0066513761 0.0093407007 -0.016725301 -438.38768 0 1050100 -438.38768 -438.38768 0.0069807689 0.012464512 0.0016938693 0.006783925 -438.38768 0 1050200 -438.38768 -438.38768 0.00035959671 0.011953819 -0.0011400125 -0.0097350163 -438.38768 0 1050300 -438.38768 -438.38768 -5.7874488e-05 0.00010377528 -0.00019270488 -8.4693855e-05 -438.38768 0 1050400 -438.38768 -438.38768 -8.8080736e-09 8.1376944e-08 1.0489133e-07 -2.1269249e-07 -438.38768 0 1050500 -438.38768 -438.38768 1.9773399e-08 8.5066846e-09 2.4518386e-08 2.6295125e-08 -438.38768 0 1050600 -438.38768 -438.38768 2.9401123e-09 1.6422279e-10 2.4672018e-09 6.1889123e-09 -438.38768 0 1050656 -438.38768 -438.38768 -1.413811e-09 6.1901593e-10 -2.2896543e-09 -2.5707948e-09 -438.38768 0 Loop time of 0.621238 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 = -438.385066797 -438.387675312 -438.387675312 Force two-norm initial, final = 0.9962 6.43995e-12 Force max component initial, final = 0.946248 3.16652e-12 Final line search alpha, max atom move = 1 3.16652e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48007 | 0.48007 | 0.48007 | 0.0 | 77.28 Neigh | 0.040338 | 0.040338 | 0.040338 | 0.0 | 6.49 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 4.00 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.04 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.18 Other | | 0.07462 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 162 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 : 1050656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050656 -438.35259 -438.35259 219.19458 -63.436317 70.791181 650.22888 -438.35259 0 1050700 -438.35428 -438.35428 -13.487477 -26.255131 -16.63237 2.4250701 -438.35428 0 1050800 -438.3544 -438.3544 -6.5058957 -8.8152447 -6.1894966 -4.5129458 -438.3544 0 1050900 -438.35442 -438.35442 4.3819496 3.1333867 4.282032 5.7304302 -438.35442 0 1051000 -438.35442 -438.35442 0.95553562 -2.1572624 3.4085681 1.6153011 -438.35442 0 1051100 -438.35442 -438.35442 -0.0077318547 0.0016132956 -0.050422137 0.025613278 -438.35442 0 1051200 -438.35442 -438.35442 -0.00022402199 -0.00052221498 -0.00020627702 5.6426018e-05 -438.35442 0 1051300 -438.35442 -438.35442 -3.6315311e-05 -6.2555908e-05 -4.5992604e-05 -3.9742023e-07 -438.35442 0 1051400 -438.35442 -438.35442 1.5775693e-06 2.842517e-07 2.9392624e-06 1.5091937e-06 -438.35442 0 1051500 -438.35442 -438.35442 -9.8447582e-09 4.2203888e-08 7.4443133e-09 -7.9182476e-08 -438.35442 0 1051599 -438.35442 -438.35442 1.3684805e-08 1.102803e-08 2.4634801e-08 5.3915843e-09 -438.35442 0 Loop time of 0.45482 on 1 procs for 943 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 = -438.352594553 -438.354424979 -438.354424979 Force two-norm initial, final = 0.830771 4.23839e-11 Force max component initial, final = 0.801155 3.03559e-11 Final line search alpha, max atom move = 1 3.03559e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34287 | 0.34287 | 0.34287 | 0.0 | 75.39 Neigh | 0.041281 | 0.041281 | 0.041281 | 0.0 | 9.08 Comm | 0.018279 | 0.018279 | 0.018279 | 0.0 | 4.02 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.04 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.17 Other | | 0.05145 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1051599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051599 -438.33165 -438.33165 191.22009 3.4814183 62.367371 507.81148 -438.33165 0 1051600 -438.33171 -438.33171 -213.76876 -326.10406 -277.89209 -37.31014 -438.33171 0 1051700 -438.33276 -438.33276 -25.568207 -20.69117 -7.2217048 -48.791747 -438.33276 0 1051800 -438.33278 -438.33278 0.28403925 0.79743991 -0.68721257 0.74189041 -438.33278 0 1051900 -438.33278 -438.33278 -0.21477332 -0.17289274 -0.29375071 -0.17767652 -438.33278 0 1052000 -438.33278 -438.33278 -0.0021559336 -0.013013621 -0.024568878 0.031114698 -438.33278 0 1052100 -438.33278 -438.33278 -0.027580259 -0.03964937 0.0030118694 -0.046103277 -438.33278 0 1052200 -438.33278 -438.33278 -0.020584715 -0.015176104 0.021445998 -0.068024038 -438.33278 0 1052300 -438.33278 -438.33278 -0.0063830801 0.0010272496 0.0060789944 -0.026255484 -438.33278 0 1052400 -438.33278 -438.33278 0.0022583663 0.0025695311 0.0023100658 0.0018955022 -438.33278 0 1052500 -438.33278 -438.33278 -6.0051298e-05 -6.6446193e-05 -5.055651e-05 -6.3151192e-05 -438.33278 0 1052580 -438.33278 -438.33278 1.1050139e-07 -3.6042124e-07 5.5447112e-07 1.3745429e-07 -438.33278 0 Loop time of 0.515544 on 1 procs for 981 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 = -438.331648606 -438.332776859 -438.332776859 Force two-norm initial, final = 0.647574 2.31769e-09 Force max component initial, final = 0.625766 6.93479e-10 Final line search alpha, max atom move = 1 6.93479e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38989 | 0.38989 | 0.38989 | 0.0 | 75.63 Neigh | 0.038415 | 0.038415 | 0.038415 | 0.0 | 7.45 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 4.14 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.05 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.19 Other | | 0.06462 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 154 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 : 1052580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052580 -438.31974 -438.31974 130.83092 22.586028 43.456879 326.44984 -438.31974 0 1052600 -438.32017 -438.32017 7.3743456 21.686577 5.4452344 -5.0087746 -438.32017 0 1052700 -438.32024 -438.32024 -1.4677907 -2.0128756 -2.2025064 -0.18799012 -438.32024 0 1052800 -438.32025 -438.32025 -5.1225122 -6.4090386 -7.4517752 -1.5067228 -438.32025 0 1052900 -438.32025 -438.32025 -0.40016084 -0.54487485 -0.19122877 -0.46437889 -438.32025 0 1052985 -438.32025 -438.32025 -0.010175251 -0.012687716 -0.011056995 -0.0067810424 -438.32025 0 Loop time of 0.223098 on 1 procs for 405 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 = -438.319744729 -438.320252465 -438.320252465 Force two-norm initial, final = 0.41881 4.30857e-05 Force max component initial, final = 0.402325 1.56382e-05 Final line search alpha, max atom move = 1 1.56382e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16335 | 0.16335 | 0.16335 | 0.0 | 73.22 Neigh | 0.024095 | 0.024095 | 0.024095 | 0.0 | 10.80 Comm | 0.0095143 | 0.0095143 | 0.0095143 | 0.0 | 4.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.17 Other | | 0.02568 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1052985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052985 -438.31572 -438.31572 48.61462 10.853435 16.287215 118.70321 -438.31572 0 1053000 -438.31583 -438.31583 10.740563 -11.892477 -6.7282527 50.842418 -438.31583 0 1053100 -438.31584 -438.31584 4.0413804 1.7726638 5.609958 4.7415195 -438.31584 0 1053200 -438.31584 -438.31584 -0.4437615 -0.13941207 -0.46967349 -0.72219894 -438.31584 0 1053300 -438.31585 -438.31585 0.041232818 0.084072921 0.066337496 -0.026711963 -438.31585 0 1053400 -438.31585 -438.31585 0.0012125009 0.00204426 -0.0010702878 0.0026635305 -438.31585 0 1053500 -438.31585 -438.31585 6.0449213e-05 6.2013796e-07 -0.0002611258 0.0004418533 -438.31585 0 1053600 -438.31585 -438.31585 6.42601e-07 7.7486819e-07 6.6725696e-07 4.8567785e-07 -438.31585 0 1053610 -438.31585 -438.31585 1.0514781e-07 2.7911973e-06 -2.0265508e-06 -4.4920302e-07 -438.31585 0 Loop time of 0.29827 on 1 procs for 625 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 = -438.31572412 -438.315845478 -438.315845478 Force two-norm initial, final = 0.155997 4.32085e-09 Force max component initial, final = 0.146304 3.44033e-09 Final line search alpha, max atom move = 1 3.44033e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23439 | 0.23439 | 0.23439 | 0.0 | 78.58 Neigh | 0.014967 | 0.014967 | 0.014967 | 0.0 | 5.02 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 3.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.19 Other | | 0.03646 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1053610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053610 -438.3193 -438.3193 -38.579305 -8.7875286 -13.133021 -93.817364 -438.3193 0 1053700 -438.31939 -438.31939 -0.2410493 1.3120743 -1.100009 -0.93521325 -438.31939 0 1053800 -438.31939 -438.31939 0.94937243 0.97097035 1.4081704 0.46897656 -438.31939 0 1053900 -438.31939 -438.31939 -0.034376078 -0.18153457 0.041718269 0.03668807 -438.31939 0 1054000 -438.31939 -438.31939 0.010772019 0.0054182131 0.021125173 0.0057726712 -438.31939 0 1054100 -438.31939 -438.31939 0.022043466 0.023070166 0.029110657 0.013949576 -438.31939 0 1054200 -438.31939 -438.31939 0.0012383294 0.002124188 0.00073870488 0.00085209523 -438.31939 0 1054300 -438.31939 -438.31939 6.1446535e-06 2.1811977e-05 -1.5699265e-05 1.2321249e-05 -438.31939 0 1054400 -438.31939 -438.31939 -3.135252e-08 -3.5172324e-08 -3.3594413e-08 -2.5290822e-08 -438.31939 0 1054492 -438.31939 -438.31939 2.5907484e-09 1.6713399e-09 1.5815764e-10 5.9427477e-09 -438.31939 0 Loop time of 0.412385 on 1 procs for 882 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 = -438.319295608 -438.319394099 -438.319394099 Force two-norm initial, final = 0.124937 7.86233e-12 Force max component initial, final = 0.115635 7.32481e-12 Final line search alpha, max atom move = 1 7.32481e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33381 | 0.33381 | 0.33381 | 0.0 | 80.95 Neigh | 0.011413 | 0.011413 | 0.011413 | 0.0 | 2.77 Comm | 0.015265 | 0.015265 | 0.015265 | 0.0 | 3.70 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.05 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.22 Other | | 0.05082 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1054492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054492 -438.33058 -438.33058 -118.80186 -21.482133 -39.867791 -295.05565 -438.33058 0 1054500 -438.33092 -438.33092 20.08189 0.65959919 -0.55360094 60.139672 -438.33092 0 1054600 -438.33101 -438.33101 -0.3901165 -1.5935298 1.055231 -0.6320507 -438.33101 0 1054700 -438.33101 -438.33101 2.0752308 2.7845688 2.7269684 0.71415532 -438.33101 0 1054800 -438.33101 -438.33101 -0.072383875 0.37974612 0.020606816 -0.61750456 -438.33101 0 1054900 -438.33102 -438.33102 0.17155471 -0.014271198 0.24993972 0.27899562 -438.33102 0 1055000 -438.33102 -438.33102 -0.0049955563 -0.0021739545 -0.012187829 -0.00062488523 -438.33102 0 1055100 -438.33102 -438.33102 0.00024365238 0.00056377707 -9.0454197e-06 0.00017622548 -438.33102 0 1055200 -438.33102 -438.33102 4.0940946e-07 7.2850403e-05 -7.4545689e-05 2.9235146e-06 -438.33102 0 1055271 -438.33102 -438.33102 -7.581111e-08 -4.964417e-08 -9.6288294e-08 -8.1500867e-08 -438.33102 0 Loop time of 0.37837 on 1 procs for 779 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 = -438.330577151 -438.331015628 -438.331015628 Force two-norm initial, final = 0.378763 1.69841e-10 Force max component initial, final = 0.363665 1.1867e-10 Final line search alpha, max atom move = 1 1.1867e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29638 | 0.29638 | 0.29638 | 0.0 | 78.33 Neigh | 0.022061 | 0.022061 | 0.022061 | 0.0 | 5.83 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 3.90 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.20 Other | | 0.04426 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1055271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055271 -438.35059 -438.35059 -174.80069 -3.0681664 -57.706384 -463.62751 -438.35059 0 1055300 -438.3515 -438.3515 60.21731 93.962478 48.786428 37.903023 -438.3515 0 1055400 -438.35158 -438.35158 -12.093108 -16.023917 -11.154059 -9.1013479 -438.35158 0 1055500 -438.35159 -438.35159 0.37960902 -0.11516102 0.3141939 0.93979417 -438.35159 0 1055600 -438.35159 -438.35159 -0.21689754 -0.083400613 -0.11492567 -0.45236634 -438.35159 0 1055700 -438.35159 -438.35159 0.02860854 0.07223423 0.062134917 -0.048543527 -438.35159 0 1055800 -438.35159 -438.35159 0.0011297763 -0.007894707 0.0010128521 0.010271184 -438.35159 0 1055900 -438.35159 -438.35159 0.0056309621 0.004670031 0.0059260822 0.006296773 -438.35159 0 1056000 -438.35159 -438.35159 0.00045019764 4.3783978e-05 0.00016290233 0.0011439066 -438.35159 0 1056100 -438.35159 -438.35159 -6.4983791e-09 -1.7142532e-09 -1.0929856e-08 -6.851028e-09 -438.35159 0 1056200 -438.35159 -438.35159 -1.3674821e-08 -4.5599069e-08 2.7329221e-08 -2.2754614e-08 -438.35159 0 1056300 -438.35159 -438.35159 -1.892021e-08 2.1234796e-08 -9.4262792e-08 1.6267367e-08 -438.35159 0 1056400 -438.35159 -438.35159 9.2507014e-10 -5.5581703e-09 -1.0480943e-08 1.8814323e-08 -438.35159 0 1056500 -438.35159 -438.35159 1.1617234e-09 4.0349841e-09 3.9779643e-09 -4.5277783e-09 -438.35159 0 1056519 -438.35159 -438.35159 2.4810593e-10 5.0210374e-10 1.1791546e-09 -9.3694052e-10 -438.35159 0 Loop time of 0.619978 on 1 procs for 1248 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 = -438.350585474 -438.35159019 -438.35159019 Force two-norm initial, final = 0.591147 2.9007e-12 Force max component initial, final = 0.571392 1.45309e-12 Final line search alpha, max atom move = 1 1.45309e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49176 | 0.49176 | 0.49176 | 0.0 | 79.32 Neigh | 0.028557 | 0.028557 | 0.028557 | 0.0 | 4.61 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 3.88 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.06 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.19 Other | | 0.07408 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 109 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 : 1056519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056519 -438.3818 -438.3818 -196.13694 64.359681 -64.434473 -588.33602 -438.3818 0 1056600 -438.38338 -438.38338 -21.283357 -31.042677 -43.116631 10.309236 -438.38338 0 1056700 -438.38343 -438.38343 -11.397111 -5.5017405 -6.5572861 -22.132307 -438.38343 0 1056800 -438.38344 -438.38344 -0.12479811 -0.49782881 0.56618632 -0.44275185 -438.38344 0 1056900 -438.38344 -438.38344 0.030336423 0.027351649 0.03343436 0.03022326 -438.38344 0 1056982 -438.38344 -438.38344 -0.0024331582 -0.0043023602 0.00041668977 -0.0034138043 -438.38344 0 Loop time of 0.281774 on 1 procs for 463 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 = -438.381803928 -438.383438126 -438.383438126 Force two-norm initial, final = 0.752224 6.90392e-06 Force max component initial, final = 0.725005 5.30041e-06 Final line search alpha, max atom move = 1 5.30041e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19188 | 0.19188 | 0.19188 | 0.0 | 68.10 Neigh | 0.047726 | 0.047726 | 0.047726 | 0.0 | 16.94 Comm | 0.012364 | 0.012364 | 0.012364 | 0.0 | 4.39 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.15 Other | | 0.0293 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 176 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 : 1056982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056982 -438.42771 -438.42771 -194.96954 166.71224 -66.024581 -685.59626 -438.42771 0 1057000 -438.4296 -438.4296 -428.4401 -439.85265 -366.47919 -478.98845 -438.4296 0 1057100 -438.43001 -438.43001 -13.727231 -0.7879543 -12.653259 -27.740481 -438.43001 0 1057200 -438.43002 -438.43002 -0.26159178 -0.063822896 -0.16241015 -0.55854228 -438.43002 0 1057300 -438.43002 -438.43002 0.53916596 -0.044039822 0.16945829 1.4920794 -438.43002 0 1057400 -438.43002 -438.43002 -0.017620225 0.25426823 -0.46486155 0.15773264 -438.43002 0 1057500 -438.43002 -438.43002 0.019368654 0.024942646 0.016974561 0.016188755 -438.43002 0 1057600 -438.43002 -438.43002 -2.1068937e-05 0.00035015794 -0.00059739768 0.00018403292 -438.43002 0 1057669 -438.43002 -438.43002 0.00038301396 0.0003270643 0.00022838144 0.00059359613 -438.43002 0 Loop time of 0.376244 on 1 procs for 687 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 = -438.427710467 -438.430023115 -438.430023115 Force two-norm initial, final = 0.893828 1.00801e-06 Force max component initial, final = 0.844744 7.31502e-07 Final line search alpha, max atom move = 1 7.31502e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2771 | 0.2771 | 0.2771 | 0.0 | 73.65 Neigh | 0.040904 | 0.040904 | 0.040904 | 0.0 | 10.87 Comm | 0.015541 | 0.015541 | 0.015541 | 0.0 | 4.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.18 Other | | 0.04188 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 153 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 : 1057669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057669 -438.49194 -438.49194 -176.77092 292.27235 -63.819807 -758.7653 -438.49194 0 1057700 -438.49447 -438.49447 -25.79026 -19.808162 16.849917 -74.412535 -438.49447 0 1057800 -438.49487 -438.49487 23.2873 14.131685 29.277323 26.452892 -438.49487 0 1057900 -438.4949 -438.4949 -6.0462029 -0.056617683 -13.743768 -4.3382226 -438.4949 0 1058000 -438.49491 -438.49491 1.5139325 2.9916432 0.55299128 0.99716312 -438.49491 0 1058100 -438.49491 -438.49491 0.16933794 -0.020637059 -0.1035696 0.63222048 -438.49491 0 1058200 -438.49491 -438.49491 -0.010259397 -0.011929739 -0.0072825126 -0.011565939 -438.49491 0 1058300 -438.49491 -438.49491 -0.014455278 -0.02236839 -0.001773313 -0.019224133 -438.49491 0 1058400 -438.49491 -438.49491 -9.0796357e-05 -0.00027475996 8.7521693e-05 -8.5150806e-05 -438.49491 0 1058500 -438.49491 -438.49491 -1.7637628e-08 -3.6649098e-08 -1.3958301e-08 -2.3054867e-09 -438.49491 0 1058593 -438.49491 -438.49491 -1.3194274e-08 -1.8820814e-08 -4.4819782e-09 -1.628003e-08 -438.49491 0 Loop time of 0.484044 on 1 procs for 924 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 = -438.491936965 -438.49490636 -438.49490636 Force two-norm initial, final = 1.02626 3.63232e-11 Force max component initial, final = 0.93476 2.3175e-11 Final line search alpha, max atom move = 1 2.3175e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35962 | 0.35962 | 0.35962 | 0.0 | 74.29 Neigh | 0.048324 | 0.048324 | 0.048324 | 0.0 | 9.98 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 4.27 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.19 Other | | 0.05433 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 182 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 : 1058593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058593 -438.57711 -438.57711 -126.98589 453.26392 -50.641833 -783.57975 -438.57711 0 1058600 -438.57814 -438.57814 423.46152 424.38313 305.02798 540.97346 -438.57814 0 1058700 -438.58039 -438.58039 59.062803 -10.319265 66.266565 121.24111 -438.58039 0 1058800 -438.58043 -438.58043 -1.7418571 -7.3904078 1.0835607 1.0812758 -438.58043 0 1058900 -438.58044 -438.58044 -0.53054555 0.0059832818 -0.86675289 -0.73086706 -438.58044 0 1059000 -438.58044 -438.58044 0.025355311 0.013096947 -0.078237918 0.1412069 -438.58044 0 1059038 -438.58044 -438.58044 0.077441361 0.043161666 0.096109009 0.09305341 -438.58044 0 Loop time of 0.269936 on 1 procs for 445 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 = -438.577108797 -438.580437072 -438.580437072 Force two-norm initial, final = 1.13675 0.000188922 Force max component initial, final = 0.965186 0.000118388 Final line search alpha, max atom move = 1 0.000118388 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18772 | 0.18772 | 0.18772 | 0.0 | 69.54 Neigh | 0.040462 | 0.040462 | 0.040462 | 0.0 | 14.99 Comm | 0.012921 | 0.012921 | 0.012921 | 0.0 | 4.79 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.14 Other | | 0.02837 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 1059038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059038 -438.68249 -438.68249 2.5792699 737.0987 -20.161076 -709.19981 -438.68249 0 1059100 -438.68538 -438.68538 -62.342906 -75.520835 -110.70647 -0.80141818 -438.68538 0 1059200 -438.6855 -438.6855 -9.4291591 2.7787815 -27.55184 -3.514419 -438.6855 0 1059300 -438.68551 -438.68551 -0.41025345 0.075332961 -0.27391197 -1.0321813 -438.68551 0 1059400 -438.68551 -438.68551 0.12929581 -1.3808768 0.21399768 1.5547665 -438.68551 0 1059500 -438.68551 -438.68551 -0.13108782 -0.070629725 -0.19524835 -0.12738539 -438.68551 0 1059600 -438.68551 -438.68551 0.0066286853 0.018903662 0.008500806 -0.0075184122 -438.68551 0 1059700 -438.68551 -438.68551 -0.0031300845 0.0030344941 -0.011196645 -0.0012281027 -438.68551 0 1059800 -438.68551 -438.68551 -0.00019412579 -0.0050702809 0.0035332775 0.00095462609 -438.68551 0 1059900 -438.68551 -438.68551 4.8586289e-05 0.00010966396 2.6305971e-05 9.7889388e-06 -438.68551 0 1060000 -438.68551 -438.68551 8.7784794e-08 4.4782865e-07 2.7326711e-07 -4.5774138e-07 -438.68551 0 1060091 -438.68551 -438.68551 2.7778634e-08 1.3565356e-08 7.1678308e-08 -1.9077624e-09 -438.68551 0 Loop time of 0.525635 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 = -438.682491903 -438.685511764 -438.685511764 Force two-norm initial, final = 1.27379 9.11384e-11 Force max component initial, final = 0.907819 8.8299e-11 Final line search alpha, max atom move = 1 8.8299e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40077 | 0.40077 | 0.40077 | 0.0 | 76.24 Neigh | 0.039459 | 0.039459 | 0.039459 | 0.0 | 7.51 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 4.03 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.05 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.19 Other | | 0.063 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 151 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 : 1060091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060091 -438.80277 -438.80277 205.20728 1129.4191 21.893407 -535.69067 -438.80277 0 1060100 -438.80437 -438.80437 -144.22636 -152.72704 -101.59693 -178.3551 -438.80437 0 1060200 -438.80506 -438.80506 -6.3878024 -3.4567555 25.600539 -41.307191 -438.80506 0 1060300 -438.80509 -438.80509 -0.035696526 2.9728397 -1.7678747 -1.3120546 -438.80509 0 1060400 -438.8051 -438.8051 -11.634714 -11.943202 -4.0342123 -18.926726 -438.8051 0 1060500 -438.8051 -438.8051 -0.31893447 -0.17324856 -0.2185709 -0.56498394 -438.8051 0 1060508 -438.8051 -438.8051 0.040066646 0.028144806 0.053086061 0.038969069 -438.8051 0 Loop time of 0.428235 on 1 procs for 417 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 = -438.802765758 -438.805096928 -438.805096928 Force two-norm initial, final = 1.54544 9.10955e-05 Force max component initial, final = 1.39095 6.54116e-05 Final line search alpha, max atom move = 1 6.54116e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32068 | 0.32068 | 0.32068 | 0.0 | 74.88 Neigh | 0.059566 | 0.059566 | 0.059566 | 0.0 | 13.91 Comm | 0.0099478 | 0.0099478 | 0.0099478 | 0.0 | 2.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.0375 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 124 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 : 1060508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060508 -438.92798 -438.92798 292.14292 1275.4634 23.65847 -422.69313 -438.92798 0 1060600 -438.92989 -438.92989 -36.783862 -42.521835 -45.775154 -22.054596 -438.92989 0 1060700 -438.9299 -438.9299 1.090012 1.1693517 1.5994077 0.50127657 -438.9299 0 1060800 -438.92991 -438.92991 0.75506625 0.90291036 0.588642 0.7736464 -438.92991 0 1060900 -438.92991 -438.92991 0.081091537 0.12680476 -0.021339674 0.13780953 -438.92991 0 1060988 -438.92991 -438.92991 0.062340869 0.016451089 0.067283532 0.10328798 -438.92991 0 Loop time of 0.54007 on 1 procs for 480 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.927977811 -438.929905404 -438.929905404 Force two-norm initial, final = 1.6578 0.000158563 Force max component initial, final = 1.57098 0.000127323 Final line search alpha, max atom move = 1 0.000127323 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41935 | 0.41935 | 0.41935 | 0.0 | 77.65 Neigh | 0.027695 | 0.027695 | 0.027695 | 0.0 | 5.13 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 4.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.06834 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1060988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060988 -439.04056 -439.04056 -104.97535 439.61176 -62.175816 -692.362 -439.04056 0 1061000 -439.04351 -439.04351 -113.69771 -109.5788 -71.606999 -159.90733 -439.04351 0 1061100 -439.04477 -439.04477 -95.524924 -56.215931 -138.68788 -91.670962 -439.04477 0 1061200 -439.04482 -439.04482 11.354801 -0.55471482 8.654539 25.964579 -439.04482 0 1061300 -439.04483 -439.04483 -2.3947997 3.0580968 -4.2770049 -5.9654911 -439.04483 0 1061400 -439.04484 -439.04484 -0.016879215 0.019636203 -0.10795822 0.037684368 -439.04484 0 1061500 -439.04484 -439.04484 -0.074867506 -0.068325557 -0.071492814 -0.084784148 -439.04484 0 1061600 -439.04484 -439.04484 -0.0013388776 0.00037409289 0.002306179 -0.0066969049 -439.04484 0 1061649 -439.04484 -439.04484 0.0030390105 -0.00027394319 0.0042546864 0.0051362882 -439.04484 0 Loop time of 0.507986 on 1 procs for 661 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 = -439.040557106 -439.044836692 -439.044836692 Force two-norm initial, final = 1.03561 1.81753e-05 Force max component initial, final = 0.852934 6.33065e-06 Final line search alpha, max atom move = 1 6.33065e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28557 | 0.28557 | 0.28557 | 0.0 | 56.22 Neigh | 0.15386 | 0.15386 | 0.15386 | 0.0 | 30.29 Comm | 0.01378 | 0.01378 | 0.01378 | 0.0 | 2.71 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.11 Other | | 0.0541 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 180 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 : 1061649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061649 -439.13359 -439.13359 -770.09131 -977.68886 -145.65552 -1186.9295 -439.13359 0 1061700 -439.14486 -439.14486 -2.8770612 -78.366519 20.766379 48.968956 -439.14486 0 1061800 -439.14547 -439.14547 -14.838774 -16.482809 -27.27495 -0.75856207 -439.14547 0 1061900 -439.14554 -439.14554 -3.5752994 -9.5903583 7.2942271 -8.4297671 -439.14554 0 1062000 -439.14556 -439.14556 -0.81774389 -0.27647553 -1.3516972 -0.82505896 -439.14556 0 1062100 -439.14556 -439.14556 1.0272478 1.2394356 0.84517459 0.99713328 -439.14556 0 1062200 -439.14556 -439.14556 0.00095467627 0.022167709 0.054362859 -0.073666539 -439.14556 0 1062300 -439.14556 -439.14556 -0.0083787663 0.00028470029 -0.035738592 0.010317593 -439.14556 0 1062400 -439.14556 -439.14556 -6.9006616e-05 -0.030459259 0.026193847 0.0040583921 -439.14556 0 1062500 -439.14556 -439.14556 0.00022950979 0.00026009224 0.00019969374 0.00022874338 -439.14556 0 1062519 -439.14556 -439.14556 -3.0826592e-06 -2.8873169e-06 -5.000255e-06 -1.3604056e-06 -439.14556 0 Loop time of 0.446597 on 1 procs for 870 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 = -439.133586212 -439.145561991 -439.145561991 Force two-norm initial, final = 1.94022 1.64127e-08 Force max component initial, final = 1.46209 6.15424e-09 Final line search alpha, max atom move = 1 6.15424e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33138 | 0.33138 | 0.33138 | 0.0 | 74.20 Neigh | 0.051893 | 0.051893 | 0.051893 | 0.0 | 11.62 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 3.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.16 Other | | 0.04499 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 234 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 : 1062519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062519 -439.22124 -439.22124 -1070.2623 -1695.9547 -133.8219 -1381.0103 -439.22124 0 1062600 -439.23731 -439.23731 61.951524 35.286673 5.9064316 144.66147 -439.23731 0 1062700 -439.2378 -439.2378 -1.197531 -2.1787864 -2.3021365 0.88832999 -439.2378 0 1062800 -439.23784 -439.23784 0.40627597 -0.14050383 1.3097502 0.04958152 -439.23784 0 1062900 -439.23784 -439.23784 -1.2286931 -0.31320204 -1.353856 -2.0190214 -439.23784 0 1063000 -439.23784 -439.23784 -0.033430553 0.020315861 -0.13182834 0.011220821 -439.23784 0 1063100 -439.23784 -439.23784 -0.0048646638 -0.034865349 0.021947786 -0.0016764281 -439.23784 0 1063200 -439.23784 -439.23784 0.0004358896 0.00054196134 0.00053855121 0.00022715625 -439.23784 0 1063300 -439.23784 -439.23784 -5.5862132e-09 6.7750898e-10 -3.0649578e-08 1.3213429e-08 -439.23784 0 1063400 -439.23784 -439.23784 1.8919102e-08 5.7993607e-08 -2.5472865e-08 2.4236562e-08 -439.23784 0 1063440 -439.23784 -439.23784 4.4193265e-09 5.857494e-09 3.8148374e-09 3.5856482e-09 -439.23784 0 Loop time of 0.516809 on 1 procs for 921 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 = -439.221238904 -439.237840274 -439.237840274 Force two-norm initial, final = 2.73448 1.32839e-11 Force max component initial, final = 2.08807 7.21375e-12 Final line search alpha, max atom move = 1 7.21375e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3775 | 0.3775 | 0.3775 | 0.0 | 73.04 Neigh | 0.052169 | 0.052169 | 0.052169 | 0.0 | 10.09 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 3.80 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.04 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.16 Other | | 0.06646 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 224 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 : 1063440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063440 -439.30352 -439.30352 -912.47536 -1512.998 -52.285317 -1172.1427 -439.30352 0 1063500 -439.31565 -439.31565 52.152169 9.3038365 -34.656373 181.80905 -439.31565 0 1063600 -439.31597 -439.31597 69.004617 148.05293 -19.831276 78.792197 -439.31597 0 1063700 -439.31609 -439.31609 10.824664 10.218388 9.7500114 12.505594 -439.31609 0 1063800 -439.31609 -439.31609 -1.503111 -3.949701 -0.3560622 -0.2035697 -439.31609 0 1063900 -439.31609 -439.31609 0.039585966 0.054721899 0.14848192 -0.084445923 -439.31609 0 1064000 -439.31609 -439.31609 -0.00053998432 -0.0039965433 0.0011752718 0.0012013186 -439.31609 0 1064100 -439.31609 -439.31609 3.0632705e-06 2.3225114e-05 -4.4231643e-06 -9.6121379e-06 -439.31609 0 1064140 -439.31609 -439.31609 -1.6336382e-06 -3.6151821e-07 3.4473854e-06 -7.9867817e-06 -439.31609 0 Loop time of 0.341521 on 1 procs for 700 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 = -439.303518486 -439.316089607 -439.316089607 Force two-norm initial, final = 2.38821 1.12113e-08 Force max component initial, final = 1.86156 9.82485e-09 Final line search alpha, max atom move = 1 9.82485e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23893 | 0.23893 | 0.23893 | 0.0 | 69.96 Neigh | 0.051688 | 0.051688 | 0.051688 | 0.0 | 15.13 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 4.29 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.06 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.17 Other | | 0.03547 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 224 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 : 1064140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064140 -439.36177 -439.36177 -630.92937 -1123.7581 56.799479 -825.82948 -439.36177 0 1064200 -439.36834 -439.36834 33.885357 10.338521 28.504057 62.813494 -439.36834 0 1064300 -439.36864 -439.36864 12.426449 19.951614 9.6021792 7.725555 -439.36864 0 1064400 -439.36866 -439.36866 -0.20611529 -0.08070146 0.0031171849 -0.54076161 -439.36866 0 1064500 -439.36866 -439.36866 0.77081564 0.36001488 1.1326678 0.81976428 -439.36866 0 1064600 -439.36866 -439.36866 0.45326397 0.036552636 0.65256009 0.67067919 -439.36866 0 1064700 -439.36866 -439.36866 0.011182984 0.016490234 0.019425057 -0.0023663401 -439.36866 0 1064800 -439.36866 -439.36866 0.025906752 0.02252801 0.02091693 0.034275318 -439.36866 0 1064900 -439.36866 -439.36866 -0.0064734883 -0.012643605 -0.015255394 0.0084785349 -439.36866 0 1065000 -439.36866 -439.36866 -6.5487036e-05 -6.0206263e-05 -6.2257826e-05 -7.399702e-05 -439.36866 0 1065100 -439.36866 -439.36866 8.2477437e-10 -3.6460301e-07 2.261888e-07 1.4088853e-07 -439.36866 0 1065129 -439.36866 -439.36866 3.5405297e-07 8.0152344e-07 -1.6498269e-07 4.2561815e-07 -439.36866 0 Loop time of 0.442327 on 1 procs for 989 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 = -439.361767636 -439.368660615 -439.368660615 Force two-norm initial, final = 1.74031 1.14489e-09 Force max component initial, final = 1.3819 9.86032e-10 Final line search alpha, max atom move = 1 9.86032e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33271 | 0.33271 | 0.33271 | 0.0 | 75.22 Neigh | 0.040191 | 0.040191 | 0.040191 | 0.0 | 9.09 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 4.06 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.04 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.19 Other | | 0.05046 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 169 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 : 1065129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065129 -439.38901 -439.38901 -267.45334 -647.2342 196.79384 -351.91967 -439.38901 0 1065200 -439.39123 -439.39123 -2.2371586 -4.649922 -5.8996642 3.8381105 -439.39123 0 1065300 -439.39128 -439.39128 -12.708831 -14.826243 -0.014425552 -23.285825 -439.39128 0 1065400 -439.3913 -439.3913 -2.3958865 -4.2879499 -5.125947 2.2262375 -439.3913 0 1065500 -439.39131 -439.39131 -0.04775848 -0.39642001 0.34241408 -0.08926951 -439.39131 0 1065600 -439.39131 -439.39131 0.0014236698 0.010222366 -0.029357877 0.02340652 -439.39131 0 1065700 -439.39131 -439.39131 0.074012552 0.13852216 0.011872956 0.071642537 -439.39131 0 1065800 -439.39131 -439.39131 0.0059937687 0.013578101 -0.0024260055 0.0068292111 -439.39131 0 1065900 -439.39131 -439.39131 -7.9677667e-06 0.00012222079 -7.9056477e-05 -6.7067613e-05 -439.39131 0 1065999 -439.39131 -439.39131 5.7780665e-07 -8.1496014e-07 2.449748e-06 9.8632096e-08 -439.39131 0 Loop time of 0.508985 on 1 procs for 870 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 = -439.389005003 -439.391306515 -439.391306515 Force two-norm initial, final = 0.950803 1.17892e-08 Force max component initial, final = 0.795624 3.92866e-09 Final line search alpha, max atom move = 1 3.92866e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38691 | 0.38691 | 0.38691 | 0.0 | 76.02 Neigh | 0.0416 | 0.0416 | 0.0416 | 0.0 | 8.17 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 3.51 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.15 Other | | 0.06165 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 178 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 : 1065999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065999 -439.38644 -439.38644 83.718677 -231.07434 352.16909 130.06128 -439.38644 0 1066000 -439.38654 -439.38654 -315.7476 -414.72986 -214.03884 -318.47411 -439.38654 0 1066100 -439.38711 -439.38711 0.084879012 0.40421092 -0.23418097 0.084607084 -439.38711 0 1066200 -439.38712 -439.38712 -0.22301663 2.2743466 -0.80014251 -2.143254 -439.38712 0 1066300 -439.38712 -439.38712 -0.14548765 -0.22875008 -0.026520848 -0.18119202 -439.38712 0 1066400 -439.38712 -439.38712 -0.2006888 -0.10154469 -0.67520581 0.17468409 -439.38712 0 1066500 -439.38712 -439.38712 0.012567688 0.015578241 -0.00047886269 0.022603686 -439.38712 0 1066598 -439.38712 -439.38712 0.00040517659 0.0014849279 0.00015237165 -0.00042176978 -439.38712 0 Loop time of 0.283519 on 1 procs for 599 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 = -439.386436542 -439.387120372 -439.387120372 Force two-norm initial, final = 0.548897 1.92949e-06 Force max component initial, final = 0.432846 1.8259e-06 Final line search alpha, max atom move = 1 1.8259e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21626 | 0.21626 | 0.21626 | 0.0 | 76.28 Neigh | 0.022926 | 0.022926 | 0.022926 | 0.0 | 8.09 Comm | 0.011247 | 0.011247 | 0.011247 | 0.0 | 3.97 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.19 Other | | 0.03246 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1066598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066598 -439.35951 -439.35951 316.9312 1.6207086 513.23854 435.93434 -439.35951 0 1066600 -439.35969 -439.35969 -111.65289 -114.75675 -78.748313 -141.45362 -439.35969 0 1066700 -439.36096 -439.36096 -1.3947003 -1.2332521 -0.95108992 -1.999759 -439.36096 0 1066800 -439.36097 -439.36097 -1.8835252 -1.6406947 -1.3032438 -2.7066372 -439.36097 0 1066900 -439.36097 -439.36097 -0.022557343 -0.079842487 0.01889114 -0.0067206832 -439.36097 0 1067000 -439.36097 -439.36097 0.17390412 0.085491682 0.20318337 0.23303729 -439.36097 0 1067100 -439.36097 -439.36097 0.012423101 0.0145268 0.0076990422 0.015043461 -439.36097 0 1067200 -439.36097 -439.36097 0.028692974 0.042985657 0.022867261 0.020226004 -439.36097 0 1067300 -439.36097 -439.36097 0.0062958311 0.0080472514 0.0062235734 0.0046166686 -439.36097 0 1067400 -439.36097 -439.36097 0.0032503651 0.0027551849 0.0030851965 0.0039107139 -439.36097 0 1067499 -439.36097 -439.36097 -0.00026562828 0.00061344229 -0.00036763514 -0.001042692 -439.36097 0 Loop time of 0.446929 on 1 procs for 901 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 = -439.359513446 -439.360972226 -439.360972226 Force two-norm initial, final = 0.839835 1.57243e-06 Force max component initial, final = 0.630842 1.28165e-06 Final line search alpha, max atom move = 1 1.28165e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3471 | 0.3471 | 0.3471 | 0.0 | 77.66 Neigh | 0.032776 | 0.032776 | 0.032776 | 0.0 | 7.33 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 3.75 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.04 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.18 Other | | 0.0493 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 106 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 : 1067499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067499 -439.31355 -439.31355 470.13835 120.46347 670.03313 619.91844 -439.31355 0 1067500 -439.31367 -439.31367 -171.44674 -447.11841 13.50961 -80.731423 -439.31367 0 1067600 -439.31606 -439.31606 -2.7785524 3.7957274 3.8486795 -15.980064 -439.31606 0 1067700 -439.31609 -439.31609 -0.86422327 -4.7201304 2.7957163 -0.66825574 -439.31609 0 1067800 -439.31609 -439.31609 1.0529547 1.7805818 1.9481422 -0.56986 -439.31609 0 1067900 -439.31609 -439.31609 -0.03700137 0.020519157 -0.060276526 -0.07124674 -439.31609 0 1068000 -439.31609 -439.31609 -0.006100122 -0.014134524 0.0079139615 -0.012079804 -439.31609 0 1068100 -439.31609 -439.31609 -0.019209353 -0.039450869 0.0046539617 -0.022831151 -439.31609 0 1068200 -439.31609 -439.31609 -0.0084639628 -0.01352324 0.004914004 -0.016782653 -439.31609 0 1068300 -439.31609 -439.31609 -0.0018181456 0.00041755815 -0.001173483 -0.0046985121 -439.31609 0 1068400 -439.31609 -439.31609 -0.0005230873 -0.00046160719 -0.00067815344 -0.00042950126 -439.31609 0 1068500 -439.31609 -439.31609 -1.6024395e-05 -1.8601585e-05 1.2364972e-05 -4.1836571e-05 -439.31609 0 1068600 -439.31609 -439.31609 2.5116221e-07 5.7764055e-06 -3.4168956e-06 -1.6060233e-06 -439.31609 0 1068700 -439.31609 -439.31609 7.8696571e-09 8.2520685e-09 7.1781284e-10 1.463909e-08 -439.31609 0 1068800 -439.31609 -439.31609 2.4351261e-09 5.2748273e-09 4.7239109e-09 -2.6933599e-09 -439.31609 0 1068819 -439.31609 -439.31609 5.2101256e-10 1.3110112e-09 1.1039128e-09 -8.5188635e-10 -439.31609 0 Loop time of 0.595993 on 1 procs for 1320 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 = -439.313547552 -439.316087352 -439.316087352 Force two-norm initial, final = 1.14784 2.83386e-12 Force max component initial, final = 0.8237 1.61253e-12 Final line search alpha, max atom move = 1 1.61253e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48053 | 0.48053 | 0.48053 | 0.0 | 80.63 Neigh | 0.022788 | 0.022788 | 0.022788 | 0.0 | 3.82 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 3.74 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.05 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.20 Other | | 0.06886 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 104 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 : 1068819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068819 -439.25233 -439.25233 605.9342 240.261 816.55107 760.99054 -439.25233 0 1068900 -439.25594 -439.25594 -6.4027591 -6.1543378 -5.6241147 -7.4298249 -439.25594 0 1069000 -439.25601 -439.25601 -6.0045011 -21.702515 10.644499 -6.9554869 -439.25601 0 1069100 -439.25603 -439.25603 0.19203324 0.56618298 -0.024225656 0.034142386 -439.25603 0 1069200 -439.25603 -439.25603 -0.53386485 -0.29663683 -0.47510235 -0.82985536 -439.25603 0 1069300 -439.25603 -439.25603 0.021571687 -0.11486611 0.019976499 0.15960467 -439.25603 0 1069400 -439.25603 -439.25603 -0.0010869267 0.037703287 -0.0013496441 -0.039614423 -439.25603 0 1069433 -439.25603 -439.25603 0.0021217615 -0.013672731 -0.001282447 0.021320463 -439.25603 0 Loop time of 0.297117 on 1 procs for 614 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 = -439.252326262 -439.256025982 -439.256025982 Force two-norm initial, final = 1.42247 3.39338e-05 Force max component initial, final = 1.00407 2.62207e-05 Final line search alpha, max atom move = 1 2.62207e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21411 | 0.21411 | 0.21411 | 0.0 | 72.06 Neigh | 0.037943 | 0.037943 | 0.037943 | 0.0 | 12.77 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 4.22 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.16 Other | | 0.03194 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 164 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 : 1069433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069433 -439.18229 -439.18229 655.0538 288.51907 871.54761 805.09472 -439.18229 0 1069500 -439.18642 -439.18642 -3.9060018 -12.708971 -3.204327 4.1952928 -439.18642 0 1069600 -439.18656 -439.18656 -8.5610853 -19.24639 -19.748098 13.311231 -439.18656 0 1069700 -439.18658 -439.18658 -0.26612484 -0.60835346 -0.23847886 0.048457809 -439.18658 0 1069800 -439.18658 -439.18658 0.053333326 0.14666425 -0.087177599 0.10051333 -439.18658 0 1069900 -439.18658 -439.18658 0.01558569 0.037283557 0.027402501 -0.017928988 -439.18658 0 1070000 -439.18658 -439.18658 0.010719866 0.014619904 0.014400148 0.0031395472 -439.18658 0 1070100 -439.18658 -439.18658 0.053253395 0.066991557 0.084217756 0.0085508726 -439.18658 0 1070200 -439.18658 -439.18658 0.00066294557 0.0013627194 0.00027107724 0.00035504002 -439.18658 0 1070300 -439.18658 -439.18658 2.5021109e-07 -1.4465275e-05 1.3561914e-05 1.6539948e-06 -439.18658 0 1070400 -439.18658 -439.18658 -5.2590908e-07 -4.0900552e-07 5.108866e-07 -1.6796083e-06 -439.18658 0 1070486 -439.18658 -439.18658 1.8781027e-08 -5.1597685e-08 -3.8343279e-08 1.4628405e-07 -439.18658 0 Loop time of 0.512276 on 1 procs for 1053 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 = -439.182293512 -439.186583783 -439.186583783 Force two-norm initial, final = 1.52071 2.16288e-10 Force max component initial, final = 1.07205 1.79974e-10 Final line search alpha, max atom move = 1 1.79974e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38312 | 0.38312 | 0.38312 | 0.0 | 74.79 Neigh | 0.044871 | 0.044871 | 0.044871 | 0.0 | 8.76 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 4.26 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.04 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.20 Other | | 0.06127 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 Neighbor list builds = 181 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 : 1070486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070486 -439.11307 -439.11307 604.34552 257.7354 811.2111 744.09005 -439.11307 0 1070500 -439.11618 -439.11618 -10.229749 58.278959 -126.80736 37.839159 -439.11618 0 1070600 -439.11707 -439.11707 -21.473052 -55.387349 -17.700164 8.6683569 -439.11707 0 1070700 -439.11711 -439.11711 -5.9578704 -0.40482147 -12.130088 -5.3387019 -439.11711 0 1070800 -439.11712 -439.11712 -0.25313112 -0.55405325 0.40185515 -0.60719527 -439.11712 0 1070900 -439.11712 -439.11712 0.072078216 0.5038758 -0.14659479 -0.14104636 -439.11712 0 1071000 -439.11712 -439.11712 0.017212048 0.048853071 -0.023006284 0.025789357 -439.11712 0 1071046 -439.11712 -439.11712 0.011159806 0.034834542 -0.01546066 0.014105535 -439.11712 0 Loop time of 0.272858 on 1 procs for 560 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 = -439.11307493 -439.11711582 -439.11711582 Force two-norm initial, final = 1.40785 6.83981e-05 Force max component initial, final = 0.998213 4.28887e-05 Final line search alpha, max atom move = 1 4.28887e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18966 | 0.18966 | 0.18966 | 0.0 | 69.51 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 14.95 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 4.61 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.17 Other | | 0.02924 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1071046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071046 -439.05658 -439.05658 492.50247 202.13371 664.28076 611.09293 -439.05658 0 1071100 -439.05964 -439.05964 -13.725632 13.850118 -9.4244279 -45.602585 -439.05964 0 1071200 -439.05978 -439.05978 2.6784686 -7.6214157 -7.881675 23.538496 -439.05978 0 1071300 -439.0598 -439.0598 -2.2274983 -1.9906288 -1.8952674 -2.7965988 -439.0598 0 1071400 -439.0598 -439.0598 -0.13902512 -0.069597307 -0.23977496 -0.10770308 -439.0598 0 1071500 -439.0598 -439.0598 -0.027217685 -0.035779211 -0.031126735 -0.014747108 -439.0598 0 1071600 -439.0598 -439.0598 -0.0067040556 -0.031979008 0.0095562297 0.0023106117 -439.0598 0 1071700 -439.0598 -439.0598 -0.026799922 -0.030490487 -0.0098166313 -0.040092646 -439.0598 0 1071800 -439.0598 -439.0598 -8.9202591e-06 0.0002584107 0.00025694286 -0.00054211433 -439.0598 0 1071803 -439.0598 -439.0598 -3.584111e-05 0.00024978395 -0.00015331994 -0.00020398734 -439.0598 0 Loop time of 0.345478 on 1 procs for 757 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 = -439.056581682 -439.059798223 -439.059798223 Force two-norm initial, final = 1.1518 8.63715e-07 Force max component initial, final = 0.817741 3.07642e-07 Final line search alpha, max atom move = 1 3.07642e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24975 | 0.24975 | 0.24975 | 0.0 | 72.29 Neigh | 0.041402 | 0.041402 | 0.041402 | 0.0 | 11.98 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 4.35 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.17 Other | | 0.03855 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1071803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071803 -439.02472 -439.02472 305.80529 123.66786 397.19186 396.55615 -439.02472 0 1071900 -439.02637 -439.02637 41.501927 27.596503 40.435963 56.473314 -439.02637 0 1072000 -439.02639 -439.02639 0.60582433 -0.16954045 0.6318897 1.3551238 -439.02639 0 1072100 -439.0264 -439.0264 -0.42842917 -0.034604546 -0.58604902 -0.66463393 -439.0264 0 1072200 -439.0264 -439.0264 -0.44249282 -0.17499668 -0.51008217 -0.64239963 -439.0264 0 1072300 -439.0264 -439.0264 -0.044590529 -0.12585742 0.0070099894 -0.014924153 -439.0264 0 1072391 -439.0264 -439.0264 0.10303705 0.030454262 0.10059912 0.17805778 -439.0264 0 Loop time of 0.302733 on 1 procs for 588 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 = -439.024720677 -439.026400148 -439.026400148 Force two-norm initial, final = 0.716814 0.000275036 Force max component initial, final = 0.489145 0.00021931 Final line search alpha, max atom move = 1 0.00021931 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22108 | 0.22108 | 0.22108 | 0.0 | 73.03 Neigh | 0.037277 | 0.037277 | 0.037277 | 0.0 | 12.31 Comm | 0.012253 | 0.012253 | 0.012253 | 0.0 | 4.05 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.18 Other | | 0.03147 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 145 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 : 1072391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072391 -439.02292 -439.02292 45.647129 2.1910163 24.979312 109.77106 -439.02292 0 1072400 -439.02322 -439.02322 34.880904 19.665479 19.85943 65.117803 -439.02322 0 1072500 -439.02336 -439.02336 -6.9113887 -9.8981871 0.87560504 -11.711584 -439.02336 0 1072600 -439.02338 -439.02338 -5.7214125 -1.309202 -5.6132797 -10.241756 -439.02338 0 1072700 -439.02338 -439.02338 -0.11398974 -0.21631708 -0.26597844 0.1403263 -439.02338 0 1072800 -439.02338 -439.02338 -0.11424434 -0.28949625 -0.13784196 0.084605207 -439.02338 0 1072900 -439.02338 -439.02338 -0.009297023 -0.010663149 -0.048492871 0.031264951 -439.02338 0 1073000 -439.02338 -439.02338 -0.020941132 -0.023281766 -0.011876514 -0.027665116 -439.02338 0 1073100 -439.02338 -439.02338 0.0026198443 -0.010277497 0.041553101 -0.023416071 -439.02338 0 1073200 -439.02338 -439.02338 0.00067004733 -0.0021646453 0.0010635398 0.0031112475 -439.02338 0 1073281 -439.02338 -439.02338 -5.3952786e-05 -5.8793967e-05 -5.1584758e-05 -5.1479634e-05 -439.02338 0 Loop time of 0.371479 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 = -439.02292148 -439.023384304 -439.023384304 Force two-norm initial, final = 0.149884 1.15566e-07 Force max component initial, final = 0.135223 7.24299e-08 Final line search alpha, max atom move = 1 7.24299e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2786 | 0.2786 | 0.2786 | 0.0 | 75.00 Neigh | 0.032513 | 0.032513 | 0.032513 | 0.0 | 8.75 Comm | 0.01567 | 0.01567 | 0.01567 | 0.0 | 4.22 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.20 Other | | 0.04378 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 140 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 : 1073281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073281 -439.04909 -439.04909 -261.28967 -170.88147 -404.97284 -208.01471 -439.04909 0 1073300 -439.05018 -439.05018 -11.879291 -8.3411685 -4.126121 -23.170583 -439.05018 0 1073400 -439.0503 -439.0503 -0.83340365 -0.58295611 -1.8652758 -0.051979016 -439.0503 0 1073500 -439.0503 -439.0503 1.4380835 3.1596247 -2.2860003 3.4406261 -439.0503 0 1073600 -439.05031 -439.05031 -0.12616036 -0.037429402 -0.099178466 -0.24187322 -439.05031 0 1073700 -439.05031 -439.05031 1.0564934e-05 0.0020166156 0.00054020699 -0.0025251277 -439.05031 0 1073720 -439.05031 -439.05031 -0.00089533809 -0.0028434188 -0.00072143885 0.0008788434 -439.05031 0 Loop time of 0.216033 on 1 procs for 439 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 = -439.049094635 -439.050306387 -439.050306387 Force two-norm initial, final = 0.608715 4.40239e-06 Force max component initial, final = 0.498895 3.50206e-06 Final line search alpha, max atom move = 1 3.50206e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14943 | 0.14943 | 0.14943 | 0.0 | 69.17 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 9.15 Comm | 0.023985 | 0.023985 | 0.023985 | 0.0 | 11.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.18 Other | | 0.02235 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1073720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073720 -439.09801 -439.09801 -472.09045 -290.7028 -703.32011 -422.24846 -439.09801 0 1073800 -439.10046 -439.10046 -9.0417056 -15.973528 -5.8972187 -5.2543706 -439.10046 0 1073900 -439.1005 -439.1005 9.1766973 4.6167339 19.166208 3.7471498 -439.1005 0 1074000 -439.10051 -439.10051 0.39068126 0.33021642 0.25213581 0.58969154 -439.10051 0 1074097 -439.10051 -439.10051 0.0068537533 0.083267741 -0.079022132 0.01631565 -439.10051 0 Loop time of 0.177234 on 1 procs for 377 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 = -439.098011429 -439.100505695 -439.100505695 Force two-norm initial, final = 1.08424 0.000144302 Force max component initial, final = 0.866244 0.000102516 Final line search alpha, max atom move = 1 0.000102516 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12516 | 0.12516 | 0.12516 | 0.0 | 70.62 Neigh | 0.025024 | 0.025024 | 0.025024 | 0.0 | 14.12 Comm | 0.0077507 | 0.0077507 | 0.0077507 | 0.0 | 4.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.17 Other | | 0.01897 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1074097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074097 -439.15921 -439.15921 -565.74237 -343.24553 -834.3969 -519.58469 -439.15921 0 1074100 -439.1595 -439.1595 118.7867 109.95903 133.79225 112.60882 -439.1595 0 1074200 -439.16229 -439.16229 -81.638384 -89.208532 -109.8625 -45.844125 -439.16229 0 1074300 -439.16233 -439.16233 1.2982831 1.2151771 -0.96428154 3.6439537 -439.16233 0 1074400 -439.16233 -439.16233 -0.062572984 0.081067154 -0.053160293 -0.21562581 -439.16233 0 1074500 -439.16233 -439.16233 -0.012441219 -0.1585165 -0.027370324 0.14856317 -439.16233 0 1074593 -439.16233 -439.16233 0.0089584271 0.01853664 0.0086748492 -0.00033620816 -439.16233 0 Loop time of 0.259581 on 1 procs for 496 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 = -439.159207317 -439.162329446 -439.162329446 Force two-norm initial, final = 1.29672 2.55923e-05 Force max component initial, final = 1.02733 2.28124e-05 Final line search alpha, max atom move = 1 2.28124e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18457 | 0.18457 | 0.18457 | 0.0 | 71.10 Neigh | 0.033654 | 0.033654 | 0.033654 | 0.0 | 12.96 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 4.52 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.05 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.17 Other | | 0.02906 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 136 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 : 1074593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074593 -439.22074 -439.22074 -582.15655 -343.95804 -857.97455 -544.53706 -439.22074 0 1074600 -439.22287 -439.22287 -199.80985 -334.14805 -72.575312 -192.70617 -439.22287 0 1074700 -439.22382 -439.22382 -1.2394362 -4.0801749 3.2731769 -2.9113106 -439.22382 0 1074800 -439.22384 -439.22384 0.44541716 0.48445047 0.37256699 0.47923402 -439.22384 0 1074900 -439.22384 -439.22384 1.1679429 1.0863025 1.5292942 0.88823189 -439.22384 0 1075000 -439.22384 -439.22384 -0.0012595398 0.0016265999 -0.0041197123 -0.0012855072 -439.22384 0 1075100 -439.22384 -439.22384 1.0308505e-06 5.5750691e-07 -2.5822979e-07 2.7932744e-06 -439.22384 0 1075200 -439.22384 -439.22384 -6.9578963e-08 -1.2606123e-07 -8.9485521e-08 6.8098652e-09 -439.22384 0 1075300 -439.22384 -439.22384 5.5565101e-10 4.4804581e-10 -2.8926309e-09 4.1115381e-09 -439.22384 0 1075400 -439.22384 -439.22384 -6.0473316e-09 -7.2628571e-09 -2.5022171e-09 -8.3769207e-09 -439.22384 0 1075471 -439.22384 -439.22384 1.6232486e-09 1.9493041e-09 1.7137189e-09 1.2067229e-09 -439.22384 0 Loop time of 0.43641 on 1 procs for 878 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 = -439.220738027 -439.223843528 -439.223843528 Force two-norm initial, final = 1.33593 3.63107e-12 Force max component initial, final = 1.05597 2.39805e-12 Final line search alpha, max atom move = 1 2.39805e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34593 | 0.34593 | 0.34593 | 0.0 | 79.27 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 6.06 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 3.65 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.04 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.19 Other | | 0.04712 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1075471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075471 -439.27389 -439.27389 -508.43809 -264.44882 -771.60595 -489.25949 -439.27389 0 1075500 -439.27622 -439.27622 -7.8241295 -43.461623 -53.156039 73.145273 -439.27622 0 1075600 -439.27633 -439.27633 -31.009864 -20.014991 -31.345956 -41.668647 -439.27633 0 1075700 -439.27634 -439.27634 -0.26474067 0.14478143 -5.3620428 4.4230394 -439.27634 0 1075800 -439.27634 -439.27634 -0.023264892 0.0080177213 -0.063758024 -0.014054373 -439.27634 0 1075900 -439.27634 -439.27634 -0.0059949157 0.015475336 -0.067926487 0.034466404 -439.27634 0 1076000 -439.27634 -439.27634 -5.7657948e-05 -2.8089883e-05 5.7725788e-05 -0.00020260975 -439.27634 0 1076100 -439.27634 -439.27634 -2.147362e-05 -1.8674497e-05 -2.6130624e-05 -1.9615739e-05 -439.27634 0 1076200 -439.27634 -439.27634 7.9229982e-08 1.1403311e-06 8.8177819e-07 -1.7844194e-06 -439.27634 0 1076300 -439.27634 -439.27634 1.4435769e-08 6.5054968e-08 -3.5823412e-08 1.4075752e-08 -439.27634 0 1076400 -439.27634 -439.27634 -5.5527357e-11 -8.3529305e-10 -8.0901243e-11 7.4961223e-10 -439.27634 0 1076413 -439.27634 -439.27634 1.2485453e-09 4.1239139e-10 2.0263002e-09 1.3069441e-09 -439.27634 0 Loop time of 0.484821 on 1 procs for 942 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 = -439.273890032 -439.276343199 -439.276343199 Force two-norm initial, final = 1.18452 3.47697e-12 Force max component initial, final = 0.949344 2.49352e-12 Final line search alpha, max atom move = 1 2.49352e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38935 | 0.38935 | 0.38935 | 0.0 | 80.31 Neigh | 0.027853 | 0.027853 | 0.027853 | 0.0 | 5.75 Comm | 0.017 | 0.017 | 0.017 | 0.0 | 3.51 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.04 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.16 Other | | 0.04962 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1076413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076413 -439.31348 -439.31348 -377.39105 -133.6811 -617.71426 -380.77781 -439.31348 0 1076500 -439.31499 -439.31499 1.0189607 1.2024469 -0.24704661 2.1014819 -439.31499 0 1076600 -439.31499 -439.31499 -0.57068484 -0.20463377 -0.55112539 -0.95629535 -439.31499 0 1076700 -439.315 -439.315 -0.65826263 -0.94837783 -0.61712849 -0.40928156 -439.315 0 1076800 -439.315 -439.315 -0.0018684071 0.0081735482 -0.010141061 -0.0036377084 -439.315 0 1076900 -439.315 -439.315 -3.7542597e-06 6.9121543e-05 3.9748184e-05 -0.00012013251 -439.315 0 1077000 -439.315 -439.315 2.6052433e-06 2.9786383e-06 2.0906034e-06 2.7464884e-06 -439.315 0 1077100 -439.315 -439.315 -9.6998161e-09 -1.5634543e-08 -8.4644691e-09 -5.0004364e-09 -439.315 0 1077200 -439.315 -439.315 8.0085432e-10 -1.4047418e-09 1.1257299e-09 2.6815749e-09 -439.315 0 1077207 -439.315 -439.315 -3.5478749e-10 -8.3639986e-10 1.0860033e-09 -1.3139659e-09 -439.315 0 Loop time of 0.383609 on 1 procs for 794 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 = -439.313477777 -439.314995574 -439.314995574 Force two-norm initial, final = 0.918871 4.22683e-12 Force max component initial, final = 0.759786 1.6158e-12 Final line search alpha, max atom move = 1 1.6158e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30307 | 0.30307 | 0.30307 | 0.0 | 79.00 Neigh | 0.017546 | 0.017546 | 0.017546 | 0.0 | 4.57 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 4.02 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.06 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.20 Other | | 0.04656 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1077207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077207 -439.33648 -439.33648 -241.34255 -10.81076 -457.81731 -255.39957 -439.33648 0 1077300 -439.33723 -439.33723 -6.3297755 -7.3480074 -7.1718561 -4.469463 -439.33723 0 1077400 -439.33724 -439.33724 0.18121017 -0.88609822 1.3674188 0.062309926 -439.33724 0 1077500 -439.33724 -439.33724 0.10873604 0.092060504 0.064949663 0.16919797 -439.33724 0 1077600 -439.33724 -439.33724 -0.006400952 -0.0099816632 -0.04292423 0.033703037 -439.33724 0 1077700 -439.33724 -439.33724 -0.061515846 0.040907785 -0.097886153 -0.12756917 -439.33724 0 1077800 -439.33724 -439.33724 -0.095980892 -0.18864176 0.018611972 -0.11791289 -439.33724 0 1077900 -439.33724 -439.33724 -0.034748122 -0.033102236 -0.032017984 -0.039124146 -439.33724 0 1078000 -439.33724 -439.33724 -0.0029877167 0.0086183629 -0.003674465 -0.013907048 -439.33724 0 1078100 -439.33724 -439.33724 0.00015679292 0.00021859714 7.904929e-05 0.00017273234 -439.33724 0 1078174 -439.33724 -439.33724 -2.3295859e-07 -1.0947221e-05 1.0360655e-05 -1.123095e-07 -439.33724 0 Loop time of 0.433995 on 1 procs for 967 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 = -439.33648292 -439.337235304 -439.337235304 Force two-norm initial, final = 0.652221 1.90191e-08 Force max component initial, final = 0.562997 1.34576e-08 Final line search alpha, max atom move = 1 1.34576e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35078 | 0.35078 | 0.35078 | 0.0 | 80.83 Neigh | 0.011161 | 0.011161 | 0.011161 | 0.0 | 2.57 Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 3.85 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.05 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.20 Other | | 0.05426 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 51 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 : 1078174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078174 -439.34187 -439.34187 -76.189897 171.34163 -310.51943 -89.391892 -439.34187 0 1078200 -439.34213 -439.34213 18.610305 14.561403 27.777546 13.491967 -439.34213 0 1078300 -439.34213 -439.34213 -0.77569562 -1.6270381 0.80162096 -1.5016697 -439.34213 0 1078400 -439.34214 -439.34214 0.34653043 0.93548457 -0.39307805 0.49718475 -439.34214 0 1078500 -439.34214 -439.34214 0.13188761 -0.11181888 0.14161767 0.36586405 -439.34214 0 1078600 -439.34214 -439.34214 1.0639771e-05 -0.00013800104 0.00036261372 -0.00019269337 -439.34214 0 1078700 -439.34214 -439.34214 2.780909e-06 3.6754639e-05 1.622967e-05 -4.4641582e-05 -439.34214 0 1078800 -439.34214 -439.34214 3.4041256e-06 1.7869638e-05 -4.9852944e-06 -2.6719667e-06 -439.34214 0 1078868 -439.34214 -439.34214 -1.8010421e-05 -7.0669152e-06 -3.2266072e-05 -1.4698275e-05 -439.34214 0 Loop time of 0.294399 on 1 procs for 694 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 = -439.341867264 -439.342135083 -439.342135083 Force two-norm initial, final = 0.452486 4.49056e-08 Force max component initial, final = 0.381809 3.96851e-08 Final line search alpha, max atom move = 1 3.96851e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23636 | 0.23636 | 0.23636 | 0.0 | 80.28 Neigh | 0.0099595 | 0.0099595 | 0.0099595 | 0.0 | 3.38 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 3.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.05 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.19 Other | | 0.03612 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1078868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078868 -439.32656 -439.32656 201.48532 553.64943 -184.08135 234.88787 -439.32656 0 1078900 -439.32767 -439.32767 -8.450707 2.8428545 -25.194035 -3.0009409 -439.32767 0 1079000 -439.32769 -439.32769 -2.4441222 -0.70953175 -4.4840689 -2.1387661 -439.32769 0 1079100 -439.32769 -439.32769 -6.087119 -4.6641356 0.39272601 -13.989947 -439.32769 0 1079200 -439.32769 -439.32769 -0.070638956 -0.1406604 -0.072704555 0.0014480843 -439.32769 0 1079300 -439.32769 -439.32769 -0.00018208906 -0.0017463341 0.0013395896 -0.00013952264 -439.32769 0 1079363 -439.32769 -439.32769 -0.00042832867 -3.94589e-07 -0.0002367362 -0.0010478552 -439.32769 0 Loop time of 0.219999 on 1 procs for 495 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 = -439.326555341 -439.327694589 -439.327694589 Force two-norm initial, final = 0.783278 1.32471e-06 Force max component initial, final = 0.680727 1.28851e-06 Final line search alpha, max atom move = 1 1.28851e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16944 | 0.16944 | 0.16944 | 0.0 | 77.02 Neigh | 0.016178 | 0.016178 | 0.016178 | 0.0 | 7.35 Comm | 0.0087738 | 0.0087738 | 0.0087738 | 0.0 | 3.99 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.05 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.18 Other | | 0.02509 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1079363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079363 -439.28516 -439.28516 565.89311 1068.4784 -64.264069 693.46498 -439.28516 0 1079400 -439.28958 -439.28958 30.387331 54.913378 57.876847 -21.628231 -439.28958 0 1079500 -439.2897 -439.2897 11.770487 3.6739729 13.985279 17.652211 -439.2897 0 1079600 -439.28972 -439.28972 0.77625894 0.79591163 0.36049544 1.1723698 -439.28972 0 1079700 -439.28972 -439.28972 -0.72546914 -0.23810736 -1.282432 -0.65586805 -439.28972 0 1079800 -439.28972 -439.28972 -0.27408911 -0.15061182 -0.59199007 -0.07966544 -439.28972 0 1079900 -439.28972 -439.28972 -0.058543624 -0.055144079 -0.088512119 -0.031974675 -439.28972 0 1079993 -439.28972 -439.28972 0.10092043 0.17210866 0.16820328 -0.037550662 -439.28972 0 Loop time of 0.274266 on 1 procs for 630 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 = -439.285156359 -439.289724081 -439.289724081 Force two-norm initial, final = 1.59129 0.000305092 Force max component initial, final = 1.31385 0.000211521 Final line search alpha, max atom move = 1 0.000211521 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20195 | 0.20195 | 0.20195 | 0.0 | 73.63 Neigh | 0.030581 | 0.030581 | 0.030581 | 0.0 | 11.15 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 4.23 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.17 Other | | 0.02958 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1079993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079993 -439.21692 -439.21692 896.54441 1514.0443 44.808534 1130.7804 -439.21692 0 1080000 -439.2243 -439.2243 -613.90951 -623.45301 506.84679 -1725.1223 -439.2243 0 1080100 -439.22685 -439.22685 15.484151 9.7281215 2.4294308 34.294901 -439.22685 0 1080200 -439.22689 -439.22689 3.3487989 11.688801 -8.0964457 6.4540417 -439.22689 0 1080300 -439.2269 -439.2269 -0.062466801 0.11442132 0.028959704 -0.33078142 -439.2269 0 1080400 -439.2269 -439.2269 0.32698076 0.27116506 0.42046554 0.28931169 -439.2269 0 1080500 -439.2269 -439.2269 0.092740122 0.14790013 -0.051695368 0.1820156 -439.2269 0 1080600 -439.2269 -439.2269 0.081867763 0.080217496 0.11955093 0.045834862 -439.2269 0 1080700 -439.2269 -439.2269 0.020270552 0.034565826 0.038045298 -0.011799468 -439.2269 0 1080768 -439.2269 -439.2269 -5.6025267e-05 -0.00019912112 -0.00058310571 0.00061415103 -439.2269 0 Loop time of 0.369573 on 1 procs for 775 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 = -439.216917773 -439.226899107 -439.226899107 Force two-norm initial, final = 2.36076 1.13672e-06 Force max component initial, final = 1.86224 7.55707e-07 Final line search alpha, max atom move = 1 7.55707e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27814 | 0.27814 | 0.27814 | 0.0 | 75.26 Neigh | 0.035426 | 0.035426 | 0.035426 | 0.0 | 9.59 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 4.05 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.18 Other | | 0.04022 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 149 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 : 1080768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080768 -439.13181 -439.13181 1074.3334 1701.8945 118.02422 1403.0815 -439.13181 0 1080800 -439.14574 -439.14574 -293.67564 -325.48461 -360.32211 -195.2202 -439.14574 0 1080900 -439.14627 -439.14627 20.428559 1.1542424 48.569928 11.561507 -439.14627 0 1081000 -439.14632 -439.14632 -2.5048311 2.8083307 -7.4640892 -2.8587348 -439.14632 0 1081100 -439.14632 -439.14632 -0.17839901 -0.089679436 0.0088486971 -0.45436628 -439.14632 0 1081200 -439.14632 -439.14632 -0.042662927 0.42372604 0.70563445 -1.2573493 -439.14632 0 1081300 -439.14632 -439.14632 -0.18471727 -0.26091849 -0.27038064 -0.02285268 -439.14632 0 1081400 -439.14632 -439.14632 -0.081929499 0.041668276 0.0089809662 -0.29643774 -439.14632 0 1081500 -439.14632 -439.14632 0.00039402704 0.00022160132 0.00019383751 0.00076664228 -439.14632 0 1081566 -439.14632 -439.14632 6.1055769e-06 -3.9168925e-05 4.1919635e-05 1.556602e-05 -439.14632 0 Loop time of 0.467153 on 1 procs for 798 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.131811087 -439.146323094 -439.146323094 Force two-norm initial, final = 2.76161 8.62253e-08 Force max component initial, final = 2.09423 5.16459e-08 Final line search alpha, max atom move = 1 5.16459e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3482 | 0.3482 | 0.3482 | 0.0 | 74.54 Neigh | 0.053575 | 0.053575 | 0.053575 | 0.0 | 11.47 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 3.92 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.05 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.16 Other | | 0.04607 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 208 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 : 1081566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081566 -439.04197 -439.04197 809.35888 1056.9372 122.01421 1249.1252 -439.04197 0 1081600 -439.05276 -439.05276 61.718134 139.59272 112.12599 -66.564305 -439.05276 0 1081700 -439.05324 -439.05324 -42.172126 27.72744 -117.62614 -36.617678 -439.05324 0 1081800 -439.05329 -439.05329 -2.4688971 4.5377259 -3.0990778 -8.8453396 -439.05329 0 1081900 -439.05329 -439.05329 2.9733003 1.051009 11.143642 -3.2747499 -439.05329 0 1082000 -439.05329 -439.05329 0.00069768816 0.00097623402 0.0006776297 0.00043920075 -439.05329 0 1082100 -439.05329 -439.05329 -3.0271325e-06 2.6697702e-06 5.55566e-05 -6.7307768e-05 -439.05329 0 1082200 -439.05329 -439.05329 -4.6420385e-09 8.4484228e-08 -1.4983824e-07 5.1427898e-08 -439.05329 0 1082239 -439.05329 -439.05329 -5.7790144e-07 -5.8109857e-07 -2.5043348e-07 -9.0217227e-07 -439.05329 0 Loop time of 0.341709 on 1 procs for 673 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 = -439.041967063 -439.05329487 -439.05329487 Force two-norm initial, final = 2.06545 1.3673e-09 Force max component initial, final = 1.538 1.11109e-09 Final line search alpha, max atom move = 1 1.11109e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24665 | 0.24665 | 0.24665 | 0.0 | 72.18 Neigh | 0.043757 | 0.043757 | 0.043757 | 0.0 | 12.81 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 4.24 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.05 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.18 Other | | 0.03602 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 181 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 : 1082239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082239 -438.93836 -438.93836 151.06136 -332.22748 53.225888 732.18567 -438.93836 0 1082300 -438.94262 -438.94262 -5.1846856 -4.4584157 -1.5826367 -9.5130043 -438.94262 0 1082400 -438.94269 -438.94269 -0.27117898 0.5543624 -0.35420778 -1.0136916 -438.94269 0 1082500 -438.9427 -438.9427 2.6297513 -1.6387724 7.3929505 2.1350758 -438.9427 0 1082600 -438.94271 -438.94271 -1.9254848 1.1108566 -6.002354 -0.88495693 -438.94271 0 1082700 -438.94272 -438.94272 -0.06602183 -0.014257041 -0.082540763 -0.10126769 -438.94272 0 1082800 -438.94272 -438.94272 -0.13030617 -0.057885812 -0.34682523 0.013792518 -438.94272 0 1082900 -438.94272 -438.94272 -0.025945507 -0.043103883 -0.027730127 -0.0070025116 -438.94272 0 1082989 -438.94272 -438.94272 -0.0090601033 0.01518782 0.0080261345 -0.050394264 -438.94272 0 Loop time of 0.430421 on 1 procs for 750 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.938357185 -438.942715921 -438.942715921 Force two-norm initial, final = 1.02519 6.61151e-05 Force max component initial, final = 0.901951 6.20573e-05 Final line search alpha, max atom move = 1 6.20573e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31279 | 0.31279 | 0.31279 | 0.0 | 72.67 Neigh | 0.057767 | 0.057767 | 0.057767 | 0.0 | 13.42 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.98 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.04 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.17 Other | | 0.04183 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 210 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 : 1082989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082989 -438.81734 -438.81734 -285.77826 -1254.7019 -20.852458 418.21955 -438.81734 0 1083000 -438.81893 -438.81893 -31.735231 -16.875662 -53.050024 -25.280007 -438.81893 0 1083100 -438.81913 -438.81913 7.5046597 18.797366 8.6293973 -4.9127842 -438.81913 0 1083200 -438.81913 -438.81913 0.23570673 -1.4314453 0.99166914 1.1468964 -438.81913 0 1083300 -438.81914 -438.81914 -0.02001714 -0.048030867 -0.0051095945 -0.0069109583 -438.81914 0 1083400 -438.81914 -438.81914 0.0043690423 -0.018837573 0.03196638 -2.1679796e-05 -438.81914 0 1083500 -438.81914 -438.81914 0.0004403699 0.0016413316 -7.7874092e-05 -0.00024234779 -438.81914 0 1083600 -438.81914 -438.81914 0.00064060708 0.00053009618 0.0007487973 0.00064292776 -438.81914 0 1083700 -438.81914 -438.81914 -0.00051845146 -0.00050095 -0.00052817838 -0.00052622602 -438.81914 0 1083800 -438.81914 -438.81914 3.7787795e-07 4.9455843e-07 3.4095699e-07 2.9811843e-07 -438.81914 0 1083900 -438.81914 -438.81914 4.9358296e-09 9.6991704e-09 2.7055943e-09 2.4027242e-09 -438.81914 0 1084000 -438.81914 -438.81914 1.4126295e-09 2.3194485e-09 -3.9915841e-09 5.9100242e-09 -438.81914 0 1084043 -438.81914 -438.81914 -1.0112968e-09 -8.4213297e-10 -4.324263e-10 -1.759331e-09 -438.81914 0 Loop time of 0.525882 on 1 procs for 1054 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.817336578 -438.819135298 -438.819135298 Force two-norm initial, final = 1.63283 2.82811e-12 Force max component initial, final = 1.54575 2.1658e-12 Final line search alpha, max atom move = 1 2.1658e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4158 | 0.4158 | 0.4158 | 0.0 | 79.07 Neigh | 0.032083 | 0.032083 | 0.032083 | 0.0 | 6.10 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.66 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.05 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.19 Other | | 0.05751 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1084043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084043 -438.69637 -438.69637 -217.51894 -1176.0088 -24.994375 548.44632 -438.69637 0 1084100 -438.69863 -438.69863 4.6930221 8.4571469 3.4679132 2.1540062 -438.69863 0 1084200 -438.6987 -438.6987 -1.2557769 0.8123014 0.23020616 -4.8098383 -438.6987 0 1084300 -438.69871 -438.69871 -0.71311114 -0.062985143 -0.69890813 -1.3774401 -438.69871 0 1084400 -438.69871 -438.69871 -0.03029441 -0.020081704 -0.033353583 -0.037447943 -438.69871 0 1084500 -438.69871 -438.69871 0.13472304 0.078102955 0.086355652 0.23971052 -438.69871 0 1084600 -438.69871 -438.69871 0.044725343 0.081371451 0.033035687 0.019768891 -438.69871 0 1084700 -438.69871 -438.69871 0.0044748594 -0.00057836017 0.013053429 0.00094950933 -438.69871 0 1084800 -438.69871 -438.69871 0.00041768012 0.00085009748 -0.00019827695 0.00060121984 -438.69871 0 1084900 -438.69871 -438.69871 -7.7020489e-05 -7.5053456e-05 -0.00012084164 -3.516637e-05 -438.69871 0 1084936 -438.69871 -438.69871 -2.3511417e-06 -5.412074e-09 -6.5103136e-06 -5.3769951e-07 -438.69871 0 Loop time of 0.420486 on 1 procs for 893 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 = -438.696371695 -438.69871083 -438.69871083 Force two-norm initial, final = 1.60529 1.34071e-08 Force max component initial, final = 1.44853 8.01462e-09 Final line search alpha, max atom move = 1 8.01462e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32115 | 0.32115 | 0.32115 | 0.0 | 76.38 Neigh | 0.031487 | 0.031487 | 0.031487 | 0.0 | 7.49 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 4.14 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.05 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.20 Other | | 0.04935 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 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 : 1084936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084936 -438.70613 -438.70613 -11.397049 19.075939 16.146097 -69.413183 -438.70613 0 1085000 -438.70616 -438.70616 -0.65842767 1.02898 -2.1799334 -0.82432959 -438.70616 0 1085100 -438.70616 -438.70616 -0.055028059 -0.058332167 -0.018969122 -0.087782888 -438.70616 0 1085200 -438.70616 -438.70616 -0.0094317318 0.0092126936 -0.0070405284 -0.03046736 -438.70616 0 1085235 -438.70616 -438.70616 0.0006180481 0.017643386 -0.0071822493 -0.0086069926 -438.70616 0 Loop time of 0.128169 on 1 procs for 299 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 = -438.706130164 -438.706157109 -438.706157109 Force two-norm initial, final = 0.09299 3.79165e-05 Force max component initial, final = 0.0854875 2.17285e-05 Final line search alpha, max atom move = 1 2.17285e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10162 | 0.10162 | 0.10162 | 0.0 | 79.28 Neigh | 0.0062146 | 0.0062146 | 0.0062146 | 0.0 | 4.85 Comm | 0.0049562 | 0.0049562 | 0.0049562 | 0.0 | 3.87 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.07 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.18 Other | | 0.01506 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 1085235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085235 -438.59666 -438.59666 -2.9436901 -780.88495 16.750638 755.30324 -438.59666 0 1085300 -438.59967 -438.59967 -5.4369187 -3.8999317 -3.1355994 -9.2752249 -438.59967 0 1085400 -438.59976 -438.59976 4.5261328 6.5965852 3.097339 3.884474 -438.59976 0 1085500 -438.59977 -438.59977 -1.0149562 -3.3019699 -1.0264567 1.2835581 -438.59977 0 1085600 -438.59977 -438.59977 -0.0037969884 0.01125216 0.0086143238 -0.031257449 -438.59977 0 1085700 -438.59977 -438.59977 0.27318435 0.31290145 0.32964168 0.17700993 -438.59977 0 1085800 -438.59977 -438.59977 0.060083903 0.05153087 0.10825106 0.020469774 -438.59977 0 1085879 -438.59977 -438.59977 -0.0054120424 -0.007028237 -0.0066223407 -0.0025855496 -438.59977 0 Loop time of 0.315874 on 1 procs for 644 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 = -438.59665589 -438.599769925 -438.599769925 Force two-norm initial, final = 1.35411 1.37941e-05 Force max component initial, final = 0.961707 8.66275e-06 Final line search alpha, max atom move = 1 8.66275e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22784 | 0.22784 | 0.22784 | 0.0 | 72.13 Neigh | 0.03909 | 0.03909 | 0.03909 | 0.0 | 12.38 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 4.34 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.18 Other | | 0.03454 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8519 Ave neighs/atom = 73.4397 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 : 1085879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085879 -438.5085 -438.5085 143.71241 -478.46429 49.921927 859.67959 -438.5085 0 1085900 -438.51157 -438.51157 -96.191109 -116.3996 142.79456 -314.96828 -438.51157 0 1086000 -438.512 -438.512 -17.516364 -30.966747 -10.07665 -11.505697 -438.512 0 1086100 -438.51205 -438.51205 2.3566189 4.006241 1.9133763 1.1502395 -438.51205 0 1086200 -438.51205 -438.51205 -0.88455476 0.36320906 -0.79143666 -2.2254367 -438.51205 0 1086265 -438.51205 -438.51205 0.14051585 0.1951236 0.16080393 0.065620016 -438.51205 0 Loop time of 0.228415 on 1 procs for 386 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 = -438.50850382 -438.512048248 -438.512048248 Force two-norm initial, final = 1.23639 0.000343184 Force max component initial, final = 1.05877 0.000240464 Final line search alpha, max atom move = 1 0.000240464 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15986 | 0.15986 | 0.15986 | 0.0 | 69.99 Neigh | 0.033871 | 0.033871 | 0.033871 | 0.0 | 14.83 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 4.43 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.17 Other | | 0.0241 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 138 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 : 1086265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086265 -438.44121 -438.44121 203.6043 -299.54372 67.709332 842.64728 -438.44121 0 1086300 -438.44426 -438.44426 28.539211 43.921262 12.888135 28.808237 -438.44426 0 1086400 -438.44441 -438.44441 -15.294234 -24.773453 -22.905803 1.7965538 -438.44441 0 1086500 -438.44445 -438.44445 -0.89068902 -0.82280646 -3.4070234 1.5577628 -438.44445 0 1086600 -438.44445 -438.44445 0.10437377 0.05490363 0.07309153 0.18512614 -438.44445 0 1086683 -438.44445 -438.44445 -0.081774794 -0.119126 -0.078114647 -0.04808373 -438.44445 0 Loop time of 0.212639 on 1 procs for 418 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 = -438.441210202 -438.444452155 -438.444452155 Force two-norm initial, final = 1.1297 0.000198464 Force max component initial, final = 1.03791 0.000146803 Final line search alpha, max atom move = 1 0.000146803 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14695 | 0.14695 | 0.14695 | 0.0 | 69.11 Neigh | 0.035017 | 0.035017 | 0.035017 | 0.0 | 16.47 Comm | 0.0095043 | 0.0095043 | 0.0095043 | 0.0 | 4.47 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.05 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.16 Other | | 0.02074 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 154 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 : 1086683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086683 -438.39251 -438.39251 223.56409 -167.36385 72.351595 765.70454 -438.39251 0 1086700 -438.39472 -438.39472 -17.041275 -22.132284 -26.401717 -2.5898223 -438.39472 0 1086800 -438.39505 -438.39505 -13.367917 -24.881475 -9.6448261 -5.5774498 -438.39505 0 1086900 -438.39511 -438.39511 -0.068707433 0.26206669 -0.3880463 -0.080142698 -438.39511 0 1087000 -438.39511 -438.39511 1.8542514 2.8613348 5.4362183 -2.734799 -438.39511 0 1087100 -438.39511 -438.39511 -0.0047678142 -0.19522309 -0.037344792 0.21826444 -438.39511 0 1087200 -438.39511 -438.39511 -0.038692341 -0.1764084 0.11304158 -0.052710206 -438.39511 0 1087300 -438.39511 -438.39511 -0.067320306 -0.11807717 0.017819925 -0.10170367 -438.39511 0 1087400 -438.39511 -438.39511 -0.024466692 -0.021986887 0.0078740928 -0.059287281 -438.39511 0 1087462 -438.39511 -438.39511 -0.029672235 0.017338361 -0.041824463 -0.064530602 -438.39511 0 Loop time of 0.398456 on 1 procs for 779 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 = -438.392509148 -438.395109087 -438.395109087 Force two-norm initial, final = 0.993663 0.000124131 Force max component initial, final = 0.943268 7.94818e-05 Final line search alpha, max atom move = 1 7.94818e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29301 | 0.29301 | 0.29301 | 0.0 | 73.54 Neigh | 0.044862 | 0.044862 | 0.044862 | 0.0 | 11.26 Comm | 0.016468 | 0.016468 | 0.016468 | 0.0 | 4.13 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.05 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.17 Other | | 0.04322 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 172 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 : 1087462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087462 -438.35907 -438.35907 216.25937 -67.988889 68.667081 648.09991 -438.35907 0 1087500 -438.36078 -438.36078 -63.798285 -59.325114 -115.88236 -16.18738 -438.36078 0 1087600 -438.36088 -438.36088 -2.4595942 -3.8745631 -4.2908951 0.78667556 -438.36088 0 1087700 -438.3609 -438.3609 0.67039671 2.8352307 -1.9815376 1.157497 -438.3609 0 1087800 -438.3609 -438.3609 7.6928405 6.9396015 8.1610188 7.9779011 -438.3609 0 1087900 -438.3609 -438.3609 -0.055858612 -0.10000688 0.0098398136 -0.077408771 -438.3609 0 1088000 -438.3609 -438.3609 -0.0069592298 -0.0063096176 -0.00043572745 -0.014132344 -438.3609 0 1088100 -438.3609 -438.3609 -0.00027219527 -0.0004697127 -0.00040200358 5.5130462e-05 -438.3609 0 1088200 -438.3609 -438.3609 7.0367592e-07 7.7441458e-05 2.579987e-05 -0.0001011303 -438.3609 0 1088300 -438.3609 -438.3609 -5.4274304e-09 -4.9973702e-09 -2.8438812e-09 -8.4410398e-09 -438.3609 0 1088400 -438.3609 -438.3609 8.0195889e-10 -3.1943255e-10 -2.3144066e-09 5.0397158e-09 -438.3609 0 1088500 -438.3609 -438.3609 4.6310389e-09 6.9084535e-09 4.5751016e-09 2.4095616e-09 -438.3609 0 1088587 -438.3609 -438.3609 4.3155272e-09 6.340401e-09 4.2956499e-09 2.3105307e-09 -438.3609 0 Loop time of 0.580797 on 1 procs for 1125 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 = -438.359071231 -438.360901887 -438.360901887 Force two-norm initial, final = 0.828411 9.91641e-12 Force max component initial, final = 0.798509 7.81399e-12 Final line search alpha, max atom move = 1 7.81399e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45462 | 0.45462 | 0.45462 | 0.0 | 78.28 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 6.80 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 3.78 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.05 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.18 Other | | 0.06341 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 162 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 : 1088587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088587 -438.33747 -438.33747 183.96344 -6.9982745 59.015374 499.87323 -438.33747 0 1088600 -438.33824 -438.33824 28.786332 106.10802 -43.105117 23.356094 -438.33824 0 1088700 -438.33857 -438.33857 -6.9121542 -3.72866 -6.5876634 -10.420139 -438.33857 0 1088800 -438.33857 -438.33857 0.64435181 0.48993688 0.49412535 0.94899321 -438.33857 0 1088900 -438.33857 -438.33857 0.13508979 0.47355391 0.26949953 -0.33778408 -438.33857 0 1089000 -438.33857 -438.33857 -0.06121925 -0.022461176 -0.173593 0.012396432 -438.33857 0 1089100 -438.33857 -438.33857 0.00014169736 0.0029191063 -0.0014740896 -0.0010199245 -438.33857 0 1089200 -438.33857 -438.33857 7.4879907e-06 1.3756669e-05 6.0639826e-06 2.6433202e-06 -438.33857 0 1089300 -438.33857 -438.33857 2.8163896e-07 1.0898114e-06 -1.2985397e-06 1.0536452e-06 -438.33857 0 1089391 -438.33857 -438.33857 1.2089612e-08 1.0570973e-08 9.9081614e-09 1.5789703e-08 -438.33857 0 Loop time of 0.363561 on 1 procs for 804 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 = -438.337472169 -438.338572984 -438.338572984 Force two-norm initial, final = 0.637145 2.6632e-11 Force max component initial, final = 0.615966 1.94557e-11 Final line search alpha, max atom move = 1 1.94557e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28052 | 0.28052 | 0.28052 | 0.0 | 77.16 Neigh | 0.025819 | 0.025819 | 0.025819 | 0.0 | 7.10 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 3.98 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.04 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.18 Other | | 0.04193 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1089391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089391 -438.32527 -438.32527 125.8532 14.968469 41.576221 321.0149 -438.32527 0 1089400 -438.32563 -438.32563 3.0100657 -70.674231 15.874007 63.830421 -438.32563 0 1089500 -438.32575 -438.32575 -1.4143873 -2.0946135 -4.9736598 2.8251115 -438.32575 0 1089600 -438.32576 -438.32576 -0.77637896 -1.2341061 -0.24425479 -0.85077598 -438.32576 0 1089700 -438.32576 -438.32576 -0.11241148 -0.028079256 -0.23938176 -0.069773427 -438.32576 0 1089800 -438.32576 -438.32576 0.0019231701 0.00011594704 -0.017431023 0.023084586 -438.32576 0 1089900 -438.32576 -438.32576 -0.00050809694 -0.00063840572 -0.0020499465 0.0011640614 -438.32576 0 1090000 -438.32576 -438.32576 -6.1040842e-07 -3.2669006e-06 2.6743149e-07 1.1682439e-06 -438.32576 0 1090091 -438.32576 -438.32576 -2.2698089e-07 -6.6488778e-08 -4.235817e-07 -1.908722e-07 -438.32576 0 Loop time of 0.329789 on 1 procs for 700 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 = -438.325270931 -438.325756839 -438.325756839 Force two-norm initial, final = 0.410967 5.88028e-10 Force max component initial, final = 0.395613 5.22052e-10 Final line search alpha, max atom move = 1 5.22052e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25728 | 0.25728 | 0.25728 | 0.0 | 78.01 Neigh | 0.019451 | 0.019451 | 0.019451 | 0.0 | 5.90 Comm | 0.013007 | 0.013007 | 0.013007 | 0.0 | 3.94 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.05 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.19 Other | | 0.03928 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 81 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 : 1090091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090091 -438.32113 -438.32113 49.207502 10.58222 16.655466 120.38482 -438.32113 0 1090100 -438.32123 -438.32123 -18.963254 -17.55337 -19.556035 -19.780358 -438.32123 0 1090200 -438.32125 -438.32125 6.101919 5.3425895 8.8930694 4.0700982 -438.32125 0 1090300 -438.32125 -438.32125 0.19217443 -0.31101522 0.42288902 0.46464951 -438.32125 0 1090400 -438.32125 -438.32125 1.0853464 1.2754569 1.1297822 0.85080012 -438.32125 0 1090500 -438.32125 -438.32125 0.25118134 0.28386354 0.2159646 0.25371587 -438.32125 0 1090546 -438.32125 -438.32125 -0.0011664975 0.010360241 -0.010929378 -0.0029303557 -438.32125 0 Loop time of 0.200256 on 1 procs for 455 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 = -438.321129376 -438.32125191 -438.32125191 Force two-norm initial, final = 0.158046 2.03764e-05 Force max component initial, final = 0.148371 1.34706e-05 Final line search alpha, max atom move = 1 1.34706e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15574 | 0.15574 | 0.15574 | 0.0 | 77.77 Neigh | 0.012669 | 0.012669 | 0.012669 | 0.0 | 6.33 Comm | 0.0081565 | 0.0081565 | 0.0081565 | 0.0 | 4.07 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.07 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.19 Other | | 0.02317 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 58 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 : 1090546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090546 -438.32463 -438.32463 -37.590109 -8.3882064 -12.946702 -91.435419 -438.32463 0 1090600 -438.32472 -438.32472 -0.65859171 3.6910171 -5.7784486 0.11165637 -438.32472 0 1090700 -438.32473 -438.32473 -0.55053095 0.56491362 -1.0747703 -1.1417362 -438.32473 0 1090800 -438.32473 -438.32473 -1.5597049 -0.047348038 -4.0961085 -0.53565813 -438.32473 0 1090900 -438.32473 -438.32473 -0.080769148 -0.078568028 -0.21866172 0.054922308 -438.32473 0 1091000 -438.32473 -438.32473 -0.028744877 -0.043008297 -0.027266532 -0.0159598 -438.32473 0 1091100 -438.32473 -438.32473 -0.003930326 0.0088843979 -0.0014610872 -0.019214289 -438.32473 0 1091200 -438.32473 -438.32473 -0.0041010756 -0.010844498 0.0043783289 -0.0058370572 -438.32473 0 1091300 -438.32473 -438.32473 5.2137096e-06 -0.0010451004 0.00060304638 0.00045769511 -438.32473 0 1091400 -438.32473 -438.32473 4.7628727e-09 2.6442339e-08 -3.2248128e-08 2.0094406e-08 -438.32473 0 1091500 -438.32473 -438.32473 2.9645789e-09 2.5262108e-10 7.628663e-09 1.0124527e-09 -438.32473 0 1091567 -438.32473 -438.32473 -1.6516947e-09 -1.2508334e-09 -2.4698987e-09 -1.2343519e-09 -438.32473 0 Loop time of 0.470046 on 1 procs for 1021 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 = -438.324632758 -438.3247294 -438.3247294 Force two-norm initial, final = 0.121995 4.5355e-12 Force max component initial, final = 0.112695 3.04411e-12 Final line search alpha, max atom move = 1 3.04411e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37741 | 0.37741 | 0.37741 | 0.0 | 80.29 Neigh | 0.016014 | 0.016014 | 0.016014 | 0.0 | 3.41 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 3.86 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.05 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.20 Other | | 0.05732 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1091567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091567 -438.33602 -438.33602 -112.70938 -14.275994 -37.603422 -286.24871 -438.33602 0 1091600 -438.3364 -438.3364 -3.704183 -2.8818494 -3.0392253 -5.1914743 -438.3364 0 1091700 -438.33643 -438.33643 -0.59446551 -1.4640965 -0.35990656 0.040606571 -438.33643 0 1091800 -438.33643 -438.33643 0.0077054146 0.13308174 0.012509405 -0.1224749 -438.33643 0 1091900 -438.33643 -438.33643 -0.014032182 -0.014565112 0.070343365 -0.097874797 -438.33643 0 1092000 -438.33643 -438.33643 0.006050256 0.004750647 0.003650001 0.0097501199 -438.33643 0 1092100 -438.33643 -438.33643 0.002100694 0.004508226 0.0053678092 -0.0035739533 -438.33643 0 1092200 -438.33643 -438.33643 0.0055053173 0.00088566448 0.014209212 0.0014210753 -438.33643 0 1092300 -438.33643 -438.33643 -4.6661416e-07 6.8067451e-05 -7.3946255e-05 4.4789615e-06 -438.33643 0 1092367 -438.33643 -438.33643 8.9961679e-08 1.1703604e-06 1.2213015e-06 -2.1217768e-06 -438.33643 0 Loop time of 0.430593 on 1 procs for 800 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 = -438.336020241 -438.336430021 -438.336430021 Force two-norm initial, final = 0.366665 3.60593e-09 Force max component initial, final = 0.352797 2.61511e-09 Final line search alpha, max atom move = 1 2.61511e-09 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34214 | 0.34214 | 0.34214 | 0.0 | 79.46 Neigh | 0.017974 | 0.017974 | 0.017974 | 0.0 | 4.17 Comm | 0.01659 | 0.01659 | 0.01659 | 0.0 | 3.85 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.04 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.19 Other | | 0.05289 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1092367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092367 -438.35647 -438.35647 -167.14356 6.0486572 -54.195478 -453.28387 -438.35647 0 1092400 -438.35736 -438.35736 -8.4865654 -11.362474 -10.045671 -4.0515509 -438.35736 0 1092500 -438.35743 -438.35743 -13.151675 -16.35692 -16.840573 -6.2575318 -438.35743 0 1092600 -438.35743 -438.35743 1.4185326 4.2546783 1.4154549 -1.4145355 -438.35743 0 1092700 -438.35743 -438.35743 -0.3876678 -0.67419399 -0.10435386 -0.38445555 -438.35743 0 1092800 -438.35743 -438.35743 -0.065996675 0.12144262 -0.2794105 -0.040022138 -438.35743 0 1092900 -438.35743 -438.35743 -0.005404508 -0.015435851 0.012254332 -0.013032006 -438.35743 0 1092957 -438.35743 -438.35743 0.019178125 0.023514666 0.015038214 0.018981494 -438.35743 0 Loop time of 0.293186 on 1 procs for 590 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 = -438.356465774 -438.357431926 -438.357431926 Force two-norm initial, final = 0.577673 4.62217e-05 Force max component initial, final = 0.558626 2.89745e-05 Final line search alpha, max atom move = 1 2.89745e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22337 | 0.22337 | 0.22337 | 0.0 | 76.19 Neigh | 0.023919 | 0.023919 | 0.023919 | 0.0 | 8.16 Comm | 0.011963 | 0.011963 | 0.011963 | 0.0 | 4.08 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.05 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.19 Other | | 0.03321 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 88 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 : 1092957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092957 -438.38834 -438.38834 -192.9693 67.188144 -62.136498 -583.95954 -438.38834 0 1093000 -438.38987 -438.38987 -64.478158 -45.909795 -100.03242 -47.492257 -438.38987 0 1093100 -438.38994 -438.38994 -26.833126 -29.74381 -25.009547 -25.74602 -438.38994 0 1093200 -438.38995 -438.38995 -0.049424273 -0.056912023 0.182988 -0.27434879 -438.38995 0 1093300 -438.38995 -438.38995 0.014851974 0.026663425 0.0067301542 0.011162342 -438.38995 0 1093400 -438.38995 -438.38995 -0.00027549587 -0.00046540395 0.00040115471 -0.00076223836 -438.38995 0 1093445 -438.38995 -438.38995 3.2285224e-05 -0.00010538935 -1.0793444e-05 0.00021303847 -438.38995 0 Loop time of 0.259728 on 1 procs for 488 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 = -438.388335836 -438.389952733 -438.389952733 Force two-norm initial, final = 0.746854 5.37576e-07 Force max component initial, final = 0.719592 2.62544e-07 Final line search alpha, max atom move = 1 2.62544e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19167 | 0.19167 | 0.19167 | 0.0 | 73.80 Neigh | 0.028568 | 0.028568 | 0.028568 | 0.0 | 11.00 Comm | 0.010707 | 0.010707 | 0.010707 | 0.0 | 4.12 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.04 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.16 Other | | 0.02827 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1093445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093445 -438.43486 -438.43486 -194.64077 165.28931 -64.779291 -684.43233 -438.43486 0 1093500 -438.43708 -438.43708 -12.930692 -16.867507 -33.950501 12.02593 -438.43708 0 1093600 -438.43717 -438.43717 -1.9446018 -1.0878624 -2.6149556 -2.1309874 -438.43717 0 1093700 -438.43717 -438.43717 -0.90777892 -5.8428996 4.951519 -1.8319562 -438.43717 0 1093800 -438.43717 -438.43717 -0.3752362 -0.51245079 -0.18834058 -0.42491722 -438.43717 0 1093900 -438.43717 -438.43717 -0.009045802 -0.038340863 0.01719584 -0.0059923837 -438.43717 0 1094000 -438.43717 -438.43717 -0.075702241 -0.13642149 -0.077302469 -0.013382763 -438.43717 0 1094100 -438.43717 -438.43717 -0.019911452 -0.018046684 -0.013143083 -0.028544588 -438.43717 0 1094200 -438.43717 -438.43717 -0.0054969241 -0.0079283426 -0.0035460202 -0.0050164095 -438.43717 0 1094300 -438.43717 -438.43717 -2.8380797e-06 -7.5924984e-07 -1.6673661e-06 -6.0876232e-06 -438.43717 0 1094361 -438.43717 -438.43717 -1.3573051e-06 6.2016215e-07 1.0159463e-06 -5.7080237e-06 -438.43717 0 Loop time of 0.447897 on 1 procs for 916 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 = -438.434864252 -438.437170276 -438.437170276 Force two-norm initial, final = 0.891883 7.32179e-09 Force max component initial, final = 0.843288 7.03395e-09 Final line search alpha, max atom move = 1 7.03395e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34295 | 0.34295 | 0.34295 | 0.0 | 76.57 Neigh | 0.039523 | 0.039523 | 0.039523 | 0.0 | 8.82 Comm | 0.017141 | 0.017141 | 0.017141 | 0.0 | 3.83 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.04 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.16 Other | | 0.04738 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1094361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094361 -438.49943 -438.49943 -171.793 294.7211 -60.658212 -749.44189 -438.49943 0 1094400 -438.50203 -438.50203 -156.55993 -244.77285 -99.510937 -125.39599 -438.50203 0 1094500 -438.50231 -438.50231 8.9738872 22.451939 9.1916048 -4.7218823 -438.50231 0 1094600 -438.50232 -438.50232 -0.36705741 -0.0960234 -0.32354707 -0.68160176 -438.50232 0 1094700 -438.50232 -438.50232 0.089511389 0.25714585 -0.10061608 0.1120044 -438.50232 0 1094800 -438.50232 -438.50232 -0.058628539 -0.075880631 -0.034219035 -0.065785952 -438.50232 0 1094900 -438.50232 -438.50232 5.702304e-06 5.0540061e-06 -5.3949741e-06 1.744788e-05 -438.50232 0 1095000 -438.50232 -438.50232 -5.3660953e-07 -2.8072714e-06 7.4090768e-07 4.5653513e-07 -438.50232 0 1095051 -438.50232 -438.50232 -8.8478767e-08 -8.7478706e-08 2.4736425e-08 -2.0269402e-07 -438.50232 0 Loop time of 0.325608 on 1 procs for 690 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 = -438.499430525 -438.502318173 -438.502318173 Force two-norm initial, final = 1.01601 2.74087e-10 Force max component initial, final = 0.923251 2.49762e-10 Final line search alpha, max atom move = 1 2.49762e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24559 | 0.24559 | 0.24559 | 0.0 | 75.42 Neigh | 0.033122 | 0.033122 | 0.033122 | 0.0 | 10.17 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 3.92 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.05 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.17 Other | | 0.03343 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 155 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 : 1095051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095051 -438.58429 -438.58429 -119.7225 457.05828 -46.882907 -769.34287 -438.58429 0 1095100 -438.58729 -438.58729 14.181607 -19.271993 17.706566 44.110248 -438.58729 0 1095200 -438.58745 -438.58745 -2.2823101 -1.307983 1.6619041 -7.2008514 -438.58745 0 1095300 -438.5875 -438.5875 -0.34749192 -0.97409335 0.58964791 -0.65803032 -438.5875 0 1095400 -438.5875 -438.5875 0.26557279 0.48059111 0.039151482 0.27697576 -438.5875 0 1095500 -438.5875 -438.5875 -0.17186028 -0.083403233 -0.35237646 -0.07980114 -438.5875 0 1095541 -438.5875 -438.5875 -0.0079415865 0.037040984 -0.054341905 -0.0065238386 -438.5875 0 Loop time of 0.278472 on 1 procs for 490 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 = -438.58428516 -438.587500237 -438.587500237 Force two-norm initial, final = 1.12323 0.000101691 Force max component initial, final = 0.947631 6.69377e-05 Final line search alpha, max atom move = 1 6.69377e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19556 | 0.19556 | 0.19556 | 0.0 | 70.23 Neigh | 0.039404 | 0.039404 | 0.039404 | 0.0 | 14.15 Comm | 0.012169 | 0.012169 | 0.012169 | 0.0 | 4.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.17 Other | | 0.03077 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1095541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095541 -438.6889 -438.6889 6.5429542 736.81921 -18.179728 -699.01062 -438.6889 0 1095600 -438.69178 -438.69178 -50.589245 -19.184397 -16.477511 -116.10583 -438.69178 0 1095700 -438.69185 -438.69185 -9.7700663 -14.442272 -8.8090203 -6.0589071 -438.69185 0 1095800 -438.69186 -438.69186 -0.63899008 1.7987294 -0.58015358 -3.1355461 -438.69186 0 1095900 -438.69186 -438.69186 -0.043362189 -0.48058631 -0.21658651 0.56708625 -438.69186 0 1096000 -438.69186 -438.69186 0.0017330583 0.0016467574 0.00015815413 0.0033942635 -438.69186 0 1096100 -438.69186 -438.69186 0.00054913226 0.0004853947 0.00074515399 0.00041684807 -438.69186 0 1096200 -438.69186 -438.69186 4.6626615e-07 6.1941351e-06 -1.3257119e-06 -3.4696247e-06 -438.69186 0 1096300 -438.69186 -438.69186 -1.0824596e-09 8.5864585e-08 1.2125571e-08 -1.0123753e-07 -438.69186 0 1096400 -438.69186 -438.69186 -2.1114862e-09 -5.6503235e-09 -2.5644645e-09 1.8803294e-09 -438.69186 0 1096474 -438.69186 -438.69186 -2.5575432e-09 -2.7095212e-09 -3.8840879e-09 -1.0790203e-09 -438.69186 0 Loop time of 0.464338 on 1 procs for 933 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 = -438.688901241 -438.691856381 -438.691856381 Force two-norm initial, final = 1.26454 6.1242e-12 Force max component initial, final = 0.907462 4.78466e-12 Final line search alpha, max atom move = 1 4.78466e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35363 | 0.35363 | 0.35363 | 0.0 | 76.16 Neigh | 0.039922 | 0.039922 | 0.039922 | 0.0 | 8.60 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 4.02 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.05 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.19 Other | | 0.05105 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1096474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096474 -438.80822 -438.80822 189.9417 1097.0425 17.020625 -544.23804 -438.80822 0 1096500 -438.81035 -438.81035 35.716452 11.972842 50.787438 44.389075 -438.81035 0 1096600 -438.81054 -438.81054 -3.8933266 -2.9423871 -5.9178438 -2.8197488 -438.81054 0 1096700 -438.81056 -438.81056 -3.893113 -1.5415257 -3.0528584 -7.0849548 -438.81056 0 1096800 -438.81056 -438.81056 -0.034837262 -0.12123451 -0.04798917 0.06471189 -438.81056 0 1096900 -438.81056 -438.81056 -0.03522447 0.0088828628 0.026061533 -0.14061781 -438.81056 0 1096933 -438.81056 -438.81056 -0.068747159 -0.14914737 -0.11955204 0.062457929 -438.81056 0 Loop time of 0.246136 on 1 procs for 459 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 = -438.808222624 -438.810563584 -438.810563584 Force two-norm initial, final = 1.51437 0.000250708 Force max component initial, final = 1.35106 0.000183499 Final line search alpha, max atom move = 1 0.000183499 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16958 | 0.16958 | 0.16958 | 0.0 | 68.90 Neigh | 0.039963 | 0.039963 | 0.039963 | 0.0 | 16.24 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 4.38 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.06 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.16 Other | | 0.02526 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 162 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 : 1096933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096933 -438.93064 -438.93064 254.7568 1205.9329 8.5872767 -450.24981 -438.93064 0 1097000 -438.93259 -438.93259 -2.614259 -1.2038302 1.5540508 -8.1929975 -438.93259 0 1097100 -438.93264 -438.93264 0.76322754 -0.078077344 1.2395866 1.1281733 -438.93264 0 1097200 -438.93264 -438.93264 -1.4078369 -1.8843328 -2.9130794 0.57390155 -438.93264 0 1097300 -438.93264 -438.93264 0.069494589 0.045703655 0.068548117 0.094231994 -438.93264 0 1097400 -438.93264 -438.93264 0.0010640025 -0.0023838653 0.001104382 0.0044714909 -438.93264 0 1097500 -438.93264 -438.93264 0.00055296925 -9.531075e-05 0.00026790746 0.001486311 -438.93264 0 1097600 -438.93264 -438.93264 0.00068601979 0.0010375966 0.0052904624 -0.0042699996 -438.93264 0 1097647 -438.93264 -438.93264 -3.7977769e-05 8.1038986e-05 0.00041423536 -0.00060920766 -438.93264 0 Loop time of 0.380835 on 1 procs for 714 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -438.930638884 -438.932638562 -438.932638562 Force two-norm initial, final = 1.58877 1.58802e-06 Force max component initial, final = 1.48531 7.5093e-07 Final line search alpha, max atom move = 0.5 3.75465e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29761 | 0.29761 | 0.29761 | 0.0 | 78.15 Neigh | 0.027169 | 0.027169 | 0.027169 | 0.0 | 7.13 Comm | 0.014304 | 0.014304 | 0.014304 | 0.0 | 3.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.18 Other | | 0.04092 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1097647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097647 -439.03887 -439.03887 -105.42206 437.03116 -67.268535 -686.02879 -439.03887 0 1097700 -439.04258 -439.04258 -4.276853 -6.6794208 -11.732564 5.5814256 -439.04258 0 1097800 -439.04288 -439.04288 2.4079896 1.8261266 0.89276673 4.5050756 -439.04288 0 1097900 -439.0429 -439.0429 -5.5837421 -13.041742 5.6017123 -9.3111969 -439.0429 0 1098000 -439.04291 -439.04291 0.18147217 0.3298723 -0.22307357 0.43761778 -439.04291 0 1098100 -439.04292 -439.04292 -1.2505387 -1.4493126 -0.76272823 -1.5395754 -439.04292 0 1098200 -439.04292 -439.04292 0.0016151605 0.0015072963 0.0020171141 0.001321071 -439.04292 0 1098300 -439.04292 -439.04292 -0.00064520321 -0.00099590344 3.3338939e-06 -0.00094304007 -439.04292 0 1098400 -439.04292 -439.04292 -2.848755e-08 3.948533e-07 1.7223734e-06 -2.2026893e-06 -439.04292 0 1098500 -439.04292 -439.04292 -5.3153659e-10 4.255722e-10 -1.7397085e-09 -2.804735e-10 -439.04292 0 1098574 -439.04292 -439.04292 -4.0258678e-09 -3.5026287e-09 -4.5694162e-09 -4.0055587e-09 -439.04292 0 Loop time of 0.471186 on 1 procs for 927 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 = -439.038870002 -439.042915457 -439.042915457 Force two-norm initial, final = 1.02623 8.74573e-12 Force max component initial, final = 0.845093 5.62947e-12 Final line search alpha, max atom move = 1 5.62947e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34719 | 0.34719 | 0.34719 | 0.0 | 73.68 Neigh | 0.052384 | 0.052384 | 0.052384 | 0.0 | 11.12 Comm | 0.019837 | 0.019837 | 0.019837 | 0.0 | 4.21 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.05 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.18 Other | | 0.05071 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1098574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098574 -439.12878 -439.12878 -702.20928 -861.58221 -124.57738 -1120.4682 -439.12878 0 1098600 -439.13847 -439.13847 165.26764 311.80495 108.64819 75.349797 -439.13847 0 1098700 -439.13945 -439.13945 75.407147 107.50788 50.941291 67.772275 -439.13945 0 1098800 -439.13953 -439.13953 -25.136753 -11.153594 -42.664206 -21.592458 -439.13953 0 1098900 -439.13955 -439.13955 -0.21726485 0.064263185 -0.39836084 -0.3176969 -439.13955 0 1099000 -439.13955 -439.13955 0.43381828 0.48354646 0.28483733 0.53307105 -439.13955 0 1099100 -439.13955 -439.13955 0.032827028 0.041250378 0.039257925 0.01797278 -439.13955 0 1099200 -439.13955 -439.13955 0.018256469 0.011332014 0.04407385 -0.00063645717 -439.13955 0 1099300 -439.13955 -439.13955 -0.020074543 -0.060925962 0.0029449901 -0.0022426578 -439.13955 0 1099400 -439.13955 -439.13955 -0.0013579111 -0.00046466521 -0.0018092506 -0.0017998176 -439.13955 0 1099427 -439.13955 -439.13955 0.0001101161 0.00047170001 0.0022977468 -0.0024390985 -439.13955 0 Loop time of 0.439701 on 1 procs for 853 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 = -439.128781302 -439.139548144 -439.139548144 Force two-norm initial, final = 1.78389 4.17366e-06 Force max component initial, final = 1.38015 3.0044e-06 Final line search alpha, max atom move = 1 3.0044e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31824 | 0.31824 | 0.31824 | 0.0 | 72.38 Neigh | 0.043556 | 0.043556 | 0.043556 | 0.0 | 9.91 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 3.76 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.04 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.17 Other | | 0.06045 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 192 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 : 1099427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099427 -439.21395 -439.21395 -1006.1258 -1602.0746 -100.45116 -1315.8517 -439.21395 0 1099500 -439.22861 -439.22861 -1.3007345 -6.1267364 -10.406441 12.630974 -439.22861 0 1099600 -439.22906 -439.22906 0.027859435 -32.386408 11.726387 20.743599 -439.22906 0 1099700 -439.22917 -439.22917 -32.651009 -61.323569 -24.976725 -11.652732 -439.22917 0 1099800 -439.22918 -439.22918 -0.021569827 0.029806245 0.03447444 -0.12899017 -439.22918 0 1099900 -439.22918 -439.22918 0.23761416 -0.35954796 0.84523296 0.2271575 -439.22918 0 1100000 -439.22918 -439.22918 0.051642466 0.056814641 0.040925114 0.057187643 -439.22918 0 1100100 -439.22918 -439.22918 0.074398093 0.09906578 0.097194603 0.026933896 -439.22918 0 1100200 -439.22918 -439.22918 0.04042581 0.027873631 0.065528502 0.027875297 -439.22918 0 1100300 -439.22918 -439.22918 0.004093935 0.0017737605 -0.0092381346 0.019746179 -439.22918 0 1100400 -439.22918 -439.22918 0.0029763558 0.0072532751 0.000271655 0.0014041372 -439.22918 0 1100500 -439.22918 -439.22918 3.1261319e-05 -1.2091884e-05 -0.00038757334 0.00049344918 -439.22918 0 1100600 -439.22918 -439.22918 2.5054335e-05 2.2162016e-05 2.1251196e-05 3.1749793e-05 -439.22918 0 1100700 -439.22918 -439.22918 -9.0065391e-08 -8.2641219e-08 -1.0255102e-07 -8.5003938e-08 -439.22918 0 1100786 -439.22918 -439.22918 3.1894621e-10 2.3215424e-11 3.6689091e-10 5.6673229e-10 -439.22918 0 Loop time of 0.637091 on 1 procs for 1359 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 = -439.213949766 -439.229182415 -439.229182415 Force two-norm initial, final = 2.59052 1.76283e-12 Force max component initial, final = 1.97244 6.97582e-13 Final line search alpha, max atom move = 1 6.97582e-13 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47472 | 0.47472 | 0.47472 | 0.0 | 74.51 Neigh | 0.058045 | 0.058045 | 0.058045 | 0.0 | 9.11 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 3.92 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.05 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.17 Other | | 0.07798 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1100786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100786 -439.2936 -439.2936 -876.50046 -1486.984 -10.595722 -1131.9216 -439.2936 0 1100800 -439.30157 -439.30157 -596.01573 -830.83412 -20.660819 -936.55224 -439.30157 0 1100900 -439.3053 -439.3053 2.8659067 -3.3160756 5.3543896 6.559406 -439.3053 0 1101000 -439.30543 -439.30543 -19.415721 -46.927838 -3.7219161 -7.5974096 -439.30543 0 1101100 -439.30544 -439.30544 2.1209274 1.7712329 2.4124969 2.1790524 -439.30544 0 1101200 -439.30544 -439.30544 -0.17666538 -0.49915382 -0.19042595 0.15958362 -439.30544 0 1101300 -439.30544 -439.30544 -0.16388766 0.045208448 -0.11611786 -0.42075358 -439.30544 0 1101400 -439.30544 -439.30544 -0.065368575 -0.065223565 -0.11427399 -0.016608168 -439.30544 0 1101500 -439.30544 -439.30544 -0.030795804 -0.025170909 -0.038140484 -0.029076018 -439.30544 0 1101600 -439.30544 -439.30544 -0.0061941777 -0.0079599399 0.0011021649 -0.011724758 -439.30544 0 1101700 -439.30544 -439.30544 0.00053594683 0.00055262232 0.0006133745 0.00044184366 -439.30544 0 1101800 -439.30544 -439.30544 -6.0561664e-05 -7.3362837e-05 -0.00016905123 6.0729077e-05 -439.30544 0 1101900 -439.30544 -439.30544 -4.9127499e-07 -1.4056826e-06 -3.7853176e-07 3.1038936e-07 -439.30544 0 1102000 -439.30544 -439.30544 -3.7143324e-08 -2.8580399e-08 -1.5581983e-08 -6.7267589e-08 -439.30544 0 1102033 -439.30544 -439.30544 5.9343586e-09 -2.0261888e-08 1.0743507e-08 2.7321457e-08 -439.30544 0 Loop time of 0.583672 on 1 procs for 1247 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 = -439.293604679 -439.305439027 -439.305439027 Force two-norm initial, final = 2.33027 4.39417e-11 Force max component initial, final = 1.82957 3.36097e-11 Final line search alpha, max atom move = 1 3.36097e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44524 | 0.44524 | 0.44524 | 0.0 | 76.28 Neigh | 0.046375 | 0.046375 | 0.046375 | 0.0 | 7.95 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 4.06 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.04 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.18 Other | | 0.06709 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 182 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 : 1102033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102033 -439.34962 -439.34962 -591.29541 -1105.3056 112.47563 -781.05626 -439.34962 0 1102100 -439.35558 -439.35558 -90.933437 -113.67609 -72.261336 -86.862883 -439.35558 0 1102200 -439.35575 -439.35575 1.2199975 -0.62664488 0.58075612 3.7058813 -439.35575 0 1102300 -439.35575 -439.35575 -1.1855376 -2.6472819 0.3076527 -1.2169837 -439.35575 0 1102400 -439.35576 -439.35576 0.14772409 0.24957661 -0.04913737 0.24273304 -439.35576 0 1102500 -439.35576 -439.35576 0.071223011 0.21226723 -0.1250796 0.1264814 -439.35576 0 1102600 -439.35576 -439.35576 0.011521587 -0.00058770748 0.028791221 0.006361247 -439.35576 0 1102700 -439.35576 -439.35576 0.024427924 0.056307487 -0.0089134618 0.025889746 -439.35576 0 1102800 -439.35576 -439.35576 -3.1685743e-05 -0.0014834444 0.00084599209 0.00054239512 -439.35576 0 1102900 -439.35576 -439.35576 6.0897853e-07 1.2520151e-05 -1.4201839e-05 3.5086236e-06 -439.35576 0 1103000 -439.35576 -439.35576 1.773636e-08 8.3026449e-09 2.0404684e-08 2.4501753e-08 -439.35576 0 1103100 -439.35576 -439.35576 8.8891634e-09 1.0796907e-08 1.257058e-08 3.3000031e-09 -439.35576 0 1103152 -439.35576 -439.35576 -2.7790995e-09 -1.2439271e-09 -2.586836e-09 -4.5065355e-09 -439.35576 0 Loop time of 0.512277 on 1 procs for 1119 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 = -439.349619206 -439.355757615 -439.355757615 Force two-norm initial, final = 1.69189 6.95019e-12 Force max component initial, final = 1.35925 5.54136e-12 Final line search alpha, max atom move = 1 5.54136e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3917 | 0.3917 | 0.3917 | 0.0 | 76.46 Neigh | 0.042823 | 0.042823 | 0.042823 | 0.0 | 8.36 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 3.92 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.17 Other | | 0.0566 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 184 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 : 1103152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103152 -439.37363 -439.37363 -203.01817 -615.02419 270.63478 -264.66511 -439.37363 0 1103200 -439.37555 -439.37555 -108.86649 -119.97454 -71.541734 -135.08318 -439.37555 0 1103300 -439.3756 -439.3756 -10.763469 -14.980344 -4.2569075 -13.053155 -439.3756 0 1103400 -439.37562 -439.37562 3.8354004 0.73182376 3.209686 7.5646914 -439.37562 0 1103500 -439.37562 -439.37562 0.16723898 0.4426585 -0.1991946 0.25825303 -439.37562 0 1103600 -439.37562 -439.37562 -0.1061766 -0.059646189 -0.15797868 -0.10090493 -439.37562 0 1103700 -439.37562 -439.37562 -0.023602075 -0.049112789 -0.020935691 -0.00075774553 -439.37562 0 1103800 -439.37562 -439.37562 -0.049049674 -0.14313848 -0.011595914 0.0075853765 -439.37562 0 1103900 -439.37562 -439.37562 -0.0011705921 -0.0014362764 0.0010133568 -0.0030888566 -439.37562 0 1104000 -439.37562 -439.37562 -0.00036533256 -2.7082743e-05 0.00026771503 -0.00133663 -439.37562 0 1104093 -439.37562 -439.37562 0.0002660881 8.975526e-05 -6.1812343e-05 0.00077032138 -439.37562 0 Loop time of 0.410684 on 1 procs for 941 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 = -439.373631929 -439.375622404 -439.375622404 Force two-norm initial, final = 0.90014 9.63299e-07 Force max component initial, final = 0.756074 9.46949e-07 Final line search alpha, max atom move = 1 9.46949e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32374 | 0.32374 | 0.32374 | 0.0 | 78.83 Neigh | 0.023969 | 0.023969 | 0.023969 | 0.0 | 5.84 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 3.83 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.05 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.18 Other | | 0.04635 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1104093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104093 -439.36704 -439.36704 164.6234 -184.34475 437.12623 241.08872 -439.36704 0 1104100 -439.36778 -439.36778 -178.45236 -4.1797639 -203.32658 -327.85072 -439.36778 0 1104200 -439.36797 -439.36797 -3.394918 -11.287718 0.85033908 0.25262552 -439.36797 0 1104300 -439.36797 -439.36797 7.3829191 7.1883716 4.9909923 9.9693933 -439.36797 0 1104400 -439.36797 -439.36797 2.2754328 5.0056159 -0.34089136 2.1615738 -439.36797 0 1104500 -439.36798 -439.36798 0.060537979 0.22324116 -0.18304845 0.14142123 -439.36798 0 1104600 -439.36798 -439.36798 0.00097819855 -0.092911738 0.039704603 0.056141731 -439.36798 0 1104700 -439.36798 -439.36798 0.00019856504 0.00029669938 -0.00028095905 0.00057995478 -439.36798 0 1104800 -439.36798 -439.36798 -3.572804e-08 -1.4400954e-06 -1.6636504e-06 2.9965617e-06 -439.36798 0 1104900 -439.36798 -439.36798 -7.7036113e-09 -2.6908433e-09 -1.3655826e-08 -6.7641646e-09 -439.36798 0 1105000 -439.36798 -439.36798 4.1276279e-10 1.0856524e-09 -3.8949392e-10 5.4212988e-10 -439.36798 0 1105039 -439.36798 -439.36798 4.3403746e-09 3.5126116e-09 3.3746687e-09 6.1338436e-09 -439.36798 0 Loop time of 0.438886 on 1 procs for 946 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 = -439.367036031 -439.367976254 -439.367976254 Force two-norm initial, final = 0.663429 9.6764e-12 Force max component initial, final = 0.537319 7.53974e-12 Final line search alpha, max atom move = 1 7.53974e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33805 | 0.33805 | 0.33805 | 0.0 | 77.02 Neigh | 0.030771 | 0.030771 | 0.030771 | 0.0 | 7.01 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 4.18 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.04 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.19 Other | | 0.05073 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1105039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105039 -439.33664 -439.33664 366.49735 27.262317 564.01389 508.21584 -439.33664 0 1105100 -439.33852 -439.33852 -6.3855948 -5.9108919 -4.1783078 -9.0675848 -439.33852 0 1105200 -439.33857 -439.33857 -4.0005756 1.2761578 -3.9092863 -9.3685983 -439.33857 0 1105300 -439.33858 -439.33858 1.0593532 1.0750087 1.778884 0.32416699 -439.33858 0 1105400 -439.33858 -439.33858 0.00062473747 -0.10512577 0.2306635 -0.12366351 -439.33858 0 1105500 -439.33858 -439.33858 -0.0051306814 -0.0057033112 -0.0033388022 -0.0063499309 -439.33858 0 1105600 -439.33858 -439.33858 -0.00015355972 -0.00026130599 0.00032032502 -0.00051969818 -439.33858 0 1105679 -439.33858 -439.33858 4.3339255e-06 -2.4707091e-05 3.7394868e-05 3.1399928e-07 -439.33858 0 Loop time of 0.328399 on 1 procs for 640 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 = -439.336638895 -439.338582641 -439.338582641 Force two-norm initial, final = 0.94929 5.52555e-08 Force max component initial, final = 0.69335 4.59631e-08 Final line search alpha, max atom move = 1 4.59631e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24355 | 0.24355 | 0.24355 | 0.0 | 74.16 Neigh | 0.034542 | 0.034542 | 0.034542 | 0.0 | 10.52 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 4.14 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.17 Other | | 0.03601 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1105679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105679 -439.28877 -439.28877 490.08209 125.14935 686.54419 658.55273 -439.28877 0 1105700 -439.29136 -439.29136 -1.2197492 -6.6827835 -14.249563 17.273099 -439.29136 0 1105800 -439.29165 -439.29165 15.84751 41.662847 -7.3443927 13.224075 -439.29165 0 1105900 -439.29167 -439.29167 -0.58194894 -0.1485922 -0.058454166 -1.5388004 -439.29167 0 1106000 -439.29167 -439.29167 -0.19911179 -0.22280737 -0.14700366 -0.22752435 -439.29167 0 1106100 -439.29167 -439.29167 0.56240476 0.72078473 0.26226858 0.70416097 -439.29167 0 1106200 -439.29167 -439.29167 0.070583705 0.047016249 0.13008028 0.03465459 -439.29167 0 1106300 -439.29167 -439.29167 0.082344856 0.085684686 0.037696385 0.1236535 -439.29167 0 1106400 -439.29167 -439.29167 -0.0078979379 -0.013143353 -0.007960421 -0.0025900401 -439.29167 0 1106500 -439.29167 -439.29167 -0.0085510019 -0.0099688161 -0.0054811737 -0.010203016 -439.29167 0 1106600 -439.29167 -439.29167 -0.043207478 -0.060664557 -0.028282506 -0.040675372 -439.29167 0 1106700 -439.29167 -439.29167 -0.0061090853 -0.003694937 -0.0065134844 -0.0081188345 -439.29167 0 1106800 -439.29167 -439.29167 -6.6226825e-05 -6.7488998e-05 -7.2225552e-05 -5.8965927e-05 -439.29167 0 1106861 -439.29167 -439.29167 2.7248926e-06 3.2546939e-06 2.6048266e-06 2.3151571e-06 -439.29167 0 Loop time of 0.549858 on 1 procs for 1182 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 = -439.288767547 -439.291670217 -439.291670217 Force two-norm initial, final = 1.19816 1.5864e-08 Force max component initial, final = 0.844139 4.00396e-09 Final line search alpha, max atom move = 1 4.00396e-09 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43921 | 0.43921 | 0.43921 | 0.0 | 79.88 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 4.69 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 3.69 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.04 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.18 Other | | 0.06335 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 110 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 : 1106861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106861 -439.22764 -439.22764 588.17273 211.11696 792.82182 760.57942 -439.22764 0 1106900 -439.23121 -439.23121 -25.651713 -46.474187 -1.579789 -28.901162 -439.23121 0 1107000 -439.23138 -439.23138 -22.382099 -17.217461 -11.350215 -38.578622 -439.23138 0 1107100 -439.2314 -439.2314 1.5871506 4.4928789 0.25922789 0.0093449276 -439.2314 0 1107200 -439.2314 -439.2314 0.16375054 -0.54176757 -1.1450975 2.1781167 -439.2314 0 1107300 -439.2314 -439.2314 0.14670694 0.52228868 0.27120401 -0.35337188 -439.2314 0 1107400 -439.2314 -439.2314 0.0091425872 0.064722221 0.0083128148 -0.045607274 -439.2314 0 1107403 -439.2314 -439.2314 -0.0026491504 -0.019066383 0.00043583887 0.010683093 -439.2314 0 Loop time of 0.274761 on 1 procs for 542 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 = -439.227638672 -439.231403228 -439.231403228 Force two-norm initial, final = 1.39567 3.19245e-05 Force max component initial, final = 0.975064 2.34624e-05 Final line search alpha, max atom move = 1 2.34624e-05 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20164 | 0.20164 | 0.20164 | 0.0 | 73.39 Neigh | 0.029918 | 0.029918 | 0.029918 | 0.0 | 10.89 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 4.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.06 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.16 Other | | 0.03124 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1107403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107403 -439.16105 -439.16105 583.12558 204.59056 791.27868 753.5075 -439.16105 0 1107500 -439.1648 -439.1648 10.733692 18.700098 -11.244258 24.745235 -439.1648 0 1107600 -439.16485 -439.16485 -2.0463798 -7.2896222 -0.85912559 2.0096085 -439.16485 0 1107700 -439.16485 -439.16485 2.4841294 3.3897432 2.1150033 1.9476418 -439.16485 0 1107800 -439.16485 -439.16485 0.0051410922 -0.018865602 -0.038520399 0.072809278 -439.16485 0 1107877 -439.16485 -439.16485 0.0040286 -0.042306573 0.060038535 -0.0056461615 -439.16485 0 Loop time of 0.237978 on 1 procs for 474 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 = -439.161047454 -439.164852211 -439.164852211 Force two-norm initial, final = 1.38611 9.66836e-05 Force max component initial, final = 0.973484 7.38611e-05 Final line search alpha, max atom move = 1 7.38611e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1623 | 0.1623 | 0.1623 | 0.0 | 68.20 Neigh | 0.040057 | 0.040057 | 0.040057 | 0.0 | 16.83 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 4.50 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.16 Other | | 0.02442 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1107877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107877 -439.09971 -439.09971 494.77354 139.77816 692.23784 652.30462 -439.09971 0 1107900 -439.10235 -439.10235 16.539987 24.291308 22.46517 2.8634818 -439.10235 0 1108000 -439.10275 -439.10275 2.7405363 -0.89400795 5.586821 3.528796 -439.10275 0 1108100 -439.10277 -439.10277 -5.3094134 -4.2743718 -6.2733045 -5.3805639 -439.10277 0 1108200 -439.10277 -439.10277 0.14058919 0.36292725 0.47876099 -0.41992067 -439.10277 0 1108300 -439.10277 -439.10277 -0.096892588 -0.033309199 -0.15882563 -0.098542937 -439.10277 0 1108400 -439.10277 -439.10277 -0.023413851 -0.013464903 0.046287299 -0.10306395 -439.10277 0 1108500 -439.10277 -439.10277 -0.11106627 -0.13894745 -0.18993828 -0.0043130667 -439.10277 0 1108600 -439.10277 -439.10277 -0.023553538 -0.022521014 -0.015639874 -0.032499726 -439.10277 0 1108626 -439.10277 -439.10277 -0.010262844 -0.024125896 -0.013094131 0.0064314942 -439.10277 0 Loop time of 0.351892 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 = -439.099711255 -439.102765962 -439.102765962 Force two-norm initial, final = 1.19812 3.54705e-05 Force max component initial, final = 0.851939 2.97075e-05 Final line search alpha, max atom move = 1 2.97075e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25931 | 0.25931 | 0.25931 | 0.0 | 73.69 Neigh | 0.035538 | 0.035538 | 0.035538 | 0.0 | 10.10 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 4.34 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.05 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.19 Other | | 0.04094 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 150 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 : 1108626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108626 -439.05465 -439.05465 409.04504 121.54935 573.32701 532.25876 -439.05465 0 1108700 -439.05676 -439.05676 -2.0768589 1.7722558 -63.916744 55.913912 -439.05676 0 1108800 -439.0568 -439.0568 -1.430788 -2.6812818 -1.1039982 -0.50708403 -439.0568 0 1108900 -439.0568 -439.0568 -0.072493699 -0.0012778729 -0.062009598 -0.15419363 -439.0568 0 1109000 -439.0568 -439.0568 -0.11179961 -0.0089642195 -0.33884541 0.012410783 -439.0568 0 1109038 -439.0568 -439.0568 -0.018843393 0.0048738482 -0.031245435 -0.030158592 -439.0568 0 Loop time of 0.216227 on 1 procs for 412 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 = -439.054648392 -439.056802009 -439.056802009 Force two-norm initial, final = 0.985991 5.4155e-05 Force max component initial, final = 0.705836 3.84678e-05 Final line search alpha, max atom move = 1 3.84678e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14941 | 0.14941 | 0.14941 | 0.0 | 69.10 Neigh | 0.032166 | 0.032166 | 0.032166 | 0.0 | 14.88 Comm | 0.0099785 | 0.0099785 | 0.0099785 | 0.0 | 4.61 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.18 Other | | 0.02419 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1109038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109038 -439.03162 -439.03162 280.98745 105.66531 370.31953 366.97752 -439.03162 0 1109100 -439.03266 -439.03266 27.955517 -41.345905 16.323949 108.88851 -439.03266 0 1109200 -439.03271 -439.03271 -0.71877431 -1.0501505 -1.0420507 -0.064121646 -439.03271 0 1109300 -439.03272 -439.03272 -0.24203006 -0.14960213 -0.26752879 -0.30895926 -439.03272 0 1109400 -439.03272 -439.03272 0.29215419 0.27752708 0.32544652 0.27348897 -439.03272 0 1109500 -439.03272 -439.03272 -0.052813466 -0.13123709 0.036076478 -0.063279791 -439.03272 0 1109600 -439.03272 -439.03272 -0.019991853 -0.028331538 -0.047554933 0.015910911 -439.03272 0 1109700 -439.03272 -439.03272 -0.020869834 0.0064551629 -0.0048748526 -0.064189812 -439.03272 0 1109800 -439.03272 -439.03272 -0.00024252488 -0.00048835441 -0.00070704555 0.00046782531 -439.03272 0 1109900 -439.03272 -439.03272 -6.8147459e-05 -0.00010267654 -6.9608869e-05 -3.2156963e-05 -439.03272 0 1110000 -439.03272 -439.03272 2.3316387e-07 2.0707432e-07 2.673598e-07 2.2505748e-07 -439.03272 0 1110100 -439.03272 -439.03272 -8.8079822e-09 -3.8529812e-09 -3.995813e-09 -1.8575152e-08 -439.03272 0 1110103 -439.03272 -439.03272 4.260854e-09 3.9398936e-09 2.2290499e-09 6.6136185e-09 -439.03272 0 Loop time of 0.481237 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 = -439.03162257 -439.032719024 -439.032719024 Force two-norm initial, final = 0.663007 1.01882e-11 Force max component initial, final = 0.456048 8.14547e-12 Final line search alpha, max atom move = 1 8.14547e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36507 | 0.36507 | 0.36507 | 0.0 | 75.86 Neigh | 0.033428 | 0.033428 | 0.033428 | 0.0 | 6.95 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 4.30 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.07 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.21 Other | | 0.06072 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1110103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110103 -439.02993 -439.02993 50.203772 7.8555227 29.971582 112.78421 -439.02993 0 1110200 -439.03024 -439.03024 5.1589944 7.1482622 15.6743 -7.3455793 -439.03024 0 1110300 -439.03025 -439.03025 9.4835322 8.7459706 4.036532 15.668094 -439.03025 0 1110400 -439.03026 -439.03026 -7.9477577 -4.2792931 -1.5412526 -18.022727 -439.03026 0 1110500 -439.03026 -439.03026 -0.146369 -0.11525503 -0.16256808 -0.16128389 -439.03026 0 1110600 -439.03026 -439.03026 0.072244909 0.06270992 0.13702996 0.016994842 -439.03026 0 1110638 -439.03026 -439.03026 0.0069503689 0.023975169 0.042423342 -0.045547405 -439.03026 0 Loop time of 0.247425 on 1 procs for 535 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 = -439.02993366 -439.030260573 -439.030260573 Force two-norm initial, final = 0.154419 9.16975e-05 Force max component initial, final = 0.138923 5.61018e-05 Final line search alpha, max atom move = 1 5.61018e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18307 | 0.18307 | 0.18307 | 0.0 | 73.99 Neigh | 0.02361 | 0.02361 | 0.02361 | 0.0 | 9.54 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 4.57 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.18 Other | | 0.02889 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1110638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110638 -439.04822 -439.04822 -179.99451 -97.485331 -308.52651 -133.97168 -439.04822 0 1110700 -439.0487 -439.0487 -1.1636232 0.27753591 1.0362171 -4.8046225 -439.0487 0 1110800 -439.04872 -439.04872 1.601761 0.32238903 1.433507 3.0493871 -439.04872 0 1110900 -439.04872 -439.04872 -0.39918823 -0.59523885 -0.34122578 -0.26110007 -439.04872 0 1111000 -439.04872 -439.04872 0.78897283 0.99803383 0.57936627 0.78951838 -439.04872 0 1111100 -439.04872 -439.04872 0.13497907 0.12728428 0.12510326 0.15254966 -439.04872 0 1111200 -439.04872 -439.04872 -0.06763269 -0.074868999 -0.056544633 -0.071484436 -439.04872 0 1111300 -439.04872 -439.04872 -0.00042113849 -0.0068729953 0.00098235429 0.0046272256 -439.04872 0 1111400 -439.04872 -439.04872 0.00063799154 -0.00091791156 0.0021959441 0.00063594208 -439.04872 0 1111500 -439.04872 -439.04872 4.5243364e-07 2.4413935e-06 -1.3595996e-06 2.7550706e-07 -439.04872 0 1111550 -439.04872 -439.04872 8.4162705e-08 -2.1178933e-06 -1.6827047e-06 4.0530862e-06 -439.04872 0 Loop time of 0.378528 on 1 procs for 912 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 = -439.048224409 -439.048717615 -439.048717615 Force two-norm initial, final = 0.437515 6.01278e-09 Force max component initial, final = 0.380045 4.99175e-09 Final line search alpha, max atom move = 1 4.99175e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29278 | 0.29278 | 0.29278 | 0.0 | 77.35 Neigh | 0.022784 | 0.022784 | 0.022784 | 0.0 | 6.02 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 4.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.20 Other | | 0.04662 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1111550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111550 -439.08663 -439.08663 -342.89334 -159.52571 -552.45546 -316.69884 -439.08663 0 1111600 -439.08799 -439.08799 35.055846 41.095694 29.334302 34.737544 -439.08799 0 1111700 -439.08803 -439.08803 -1.7846581 -2.1108888 6.534379 -9.7774646 -439.08803 0 1111800 -439.08803 -439.08803 -0.30683957 -0.1330531 -0.27975126 -0.50771434 -439.08803 0 1111900 -439.08803 -439.08803 -0.13257592 -0.2035417 -0.20088643 0.0067003611 -439.08803 0 1112000 -439.08803 -439.08803 -0.16236162 -0.22222587 -0.27010315 0.0052441711 -439.08803 0 1112100 -439.08803 -439.08803 -0.014636022 -0.0066389831 0.075717343 -0.11298643 -439.08803 0 1112200 -439.08803 -439.08803 -0.14171713 -0.18822265 -0.22033963 -0.016589116 -439.08803 0 1112300 -439.08803 -439.08803 0.041953903 -0.049392877 0.26574023 -0.090485642 -439.08803 0 1112400 -439.08803 -439.08803 0.00076773034 0.0010716021 0.00028984543 0.00094174346 -439.08803 0 1112500 -439.08803 -439.08803 4.7262781e-05 8.5878688e-05 8.1141642e-05 -2.5231986e-05 -439.08803 0 1112600 -439.08803 -439.08803 2.9712322e-08 9.0086002e-08 1.3024952e-07 -1.3119855e-07 -439.08803 0 1112700 -439.08803 -439.08803 1.358106e-08 3.2036502e-09 3.8927696e-08 -1.3881669e-09 -439.08803 0 1112746 -439.08803 -439.08803 2.3913617e-08 1.6122869e-08 5.3849842e-08 1.7681415e-09 -439.08803 0 Loop time of 0.506826 on 1 procs for 1196 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 = -439.086627292 -439.088033526 -439.088033526 Force two-norm initial, final = 0.818448 6.96485e-11 Force max component initial, final = 0.680418 6.63292e-11 Final line search alpha, max atom move = 1 6.63292e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39872 | 0.39872 | 0.39872 | 0.0 | 78.67 Neigh | 0.023196 | 0.023196 | 0.023196 | 0.0 | 4.58 Comm | 0.020548 | 0.020548 | 0.020548 | 0.0 | 4.05 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.05 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.21 Other | | 0.06305 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1112746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112746 -439.1408 -439.1408 -461.25102 -217.82953 -712.47962 -453.44391 -439.1408 0 1112800 -439.14298 -439.14298 -55.80801 -53.636102 -21.635517 -92.15241 -439.14298 0 1112900 -439.14307 -439.14307 -3.6284519 3.1572508 -0.47122693 -13.57138 -439.14307 0 1113000 -439.14308 -439.14308 -0.26554044 -0.39160026 0.65157472 -1.0565958 -439.14308 0 1113100 -439.14308 -439.14308 -0.29323478 -0.24191795 -0.13277507 -0.50501133 -439.14308 0 1113200 -439.14308 -439.14308 -0.0003351406 0.00068144333 -0.001036876 -0.00064998911 -439.14308 0 1113300 -439.14308 -439.14308 -5.6028899e-05 -8.5666301e-05 1.8019395e-05 -0.00010043979 -439.14308 0 1113400 -439.14308 -439.14308 -2.6325429e-07 -2.2291822e-07 -3.1493208e-07 -2.5191256e-07 -439.14308 0 1113456 -439.14308 -439.14308 1.6750884e-08 2.8668999e-08 -1.3197489e-08 3.4781143e-08 -439.14308 0 Loop time of 0.344925 on 1 procs for 710 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 = -439.140800079 -439.143076658 -439.143076658 Force two-norm initial, final = 1.08732 5.87921e-11 Force max component initial, final = 0.877283 4.28128e-11 Final line search alpha, max atom move = 1 4.28128e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25629 | 0.25629 | 0.25629 | 0.0 | 74.30 Neigh | 0.030966 | 0.030966 | 0.030966 | 0.0 | 8.98 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 4.37 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.05 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.20 Other | | 0.04172 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1113456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113456 -439.19976 -439.19976 -533.36661 -271.72974 -791.96691 -536.40319 -439.19976 0 1113500 -439.20251 -439.20251 -77.955788 -23.865015 -140.56369 -69.438657 -439.20251 0 1113600 -439.20257 -439.20257 -1.081053 12.855574 -15.593175 -0.50555753 -439.20257 0 1113700 -439.20258 -439.20258 -0.040924486 0.031303524 -0.099798961 -0.054278021 -439.20258 0 1113800 -439.20258 -439.20258 -0.022851945 0.0027550661 -0.03745765 -0.033853251 -439.20258 0 1113900 -439.20258 -439.20258 0.024552786 0.051981761 -0.03778319 0.059459787 -439.20258 0 1114000 -439.20258 -439.20258 0.0020517097 0.0045176385 0.0011777757 0.00045971478 -439.20258 0 1114100 -439.20258 -439.20258 0.010360494 0.0072795175 0.013720365 0.010081601 -439.20258 0 1114200 -439.20258 -439.20258 -5.0754649e-05 0.00029642721 0.00043176607 -0.00088045723 -439.20258 0 1114300 -439.20258 -439.20258 -1.6110389e-07 -4.5827895e-07 -2.7076801e-07 2.4573528e-07 -439.20258 0 1114400 -439.20258 -439.20258 4.0781871e-08 1.7659358e-08 5.0076655e-08 5.4609599e-08 -439.20258 0 1114500 -439.20258 -439.20258 5.5323549e-10 5.165033e-09 -4.1216826e-09 6.1635603e-10 -439.20258 0 1114600 -439.20258 -439.20258 -6.9104399e-10 -1.3641692e-09 -7.3038899e-10 2.1426158e-11 -439.20258 0 1114604 -439.20258 -439.20258 -8.185794e-10 -5.1630538e-10 -1.0048082e-09 -9.3462464e-10 -439.20258 0 Loop time of 0.545955 on 1 procs for 1148 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 = -439.199762923 -439.202583604 -439.202583604 Force two-norm initial, final = 1.23979 2.12008e-12 Force max component initial, final = 0.974861 1.23705e-12 Final line search alpha, max atom move = 1 1.23705e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43096 | 0.43096 | 0.43096 | 0.0 | 78.94 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 5.13 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 4.01 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.05 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.19 Other | | 0.06382 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1114604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114604 -439.25349 -439.25349 -516.64997 -250.7157 -764.78255 -534.45166 -439.25349 0 1114700 -439.25614 -439.25614 -7.1679143 -3.6849526 -10.300568 -7.518222 -439.25614 0 1114800 -439.25616 -439.25616 -3.8411399 -4.799423 -0.13277655 -6.59122 -439.25616 0 1114900 -439.25616 -439.25616 -0.041295218 -0.097250087 -0.14252843 0.11589286 -439.25616 0 1115000 -439.25616 -439.25616 0.66517379 0.64192347 0.52215186 0.83144606 -439.25616 0 1115100 -439.25616 -439.25616 0.008930694 0.068494758 -0.11466314 0.072960461 -439.25616 0 1115200 -439.25616 -439.25616 0.015274965 0.010471935 0.0021840281 0.033168933 -439.25616 0 1115300 -439.25616 -439.25616 0.01161173 0.0051184234 0.021999334 0.0077174322 -439.25616 0 1115400 -439.25616 -439.25616 -0.0033347362 -0.0023444334 -0.0044449151 -0.0032148602 -439.25616 0 1115500 -439.25616 -439.25616 -5.7035933e-07 -5.2116588e-07 1.0001247e-06 -2.1900369e-06 -439.25616 0 1115600 -439.25616 -439.25616 1.9345326e-08 2.2320196e-08 8.9500459e-08 -5.3784677e-08 -439.25616 0 1115700 -439.25616 -439.25616 3.9326025e-09 4.2036387e-08 5.5940315e-08 -8.6178895e-08 -439.25616 0 1115758 -439.25616 -439.25616 -1.1493633e-09 -7.0869191e-09 -1.45885e-09 5.0976791e-09 -439.25616 0 Loop time of 0.519219 on 1 procs for 1154 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 = -439.253489137 -439.256158962 -439.256158962 Force two-norm initial, final = 1.20482 1.32066e-11 Force max component initial, final = 0.941099 8.71693e-12 Final line search alpha, max atom move = 1 8.71693e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41177 | 0.41177 | 0.41177 | 0.0 | 79.30 Neigh | 0.026901 | 0.026901 | 0.026901 | 0.0 | 5.18 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 3.81 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.05 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.18 Other | | 0.05959 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8646 ave 8646 max 8646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8646 Ave neighs/atom = 74.5345 Neighbor list builds = 115 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 : 1115758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115758 -439.29544 -439.29544 -410.78441 -144.09546 -639.11394 -449.14381 -439.29544 0 1115800 -439.29727 -439.29727 6.5523641 7.9155179 12.403158 -0.66158371 -439.29727 0 1115900 -439.29733 -439.29733 0.75020248 2.4839674 2.1698629 -2.4032229 -439.29733 0 1116000 -439.29733 -439.29733 -1.0766799 -1.1719452 -1.0167385 -1.041356 -439.29733 0 1116100 -439.29733 -439.29733 -0.20828011 -0.49480147 0.16543509 -0.29547394 -439.29733 0 1116200 -439.29733 -439.29733 0.0019732343 0.016314458 -0.0020163986 -0.0083783567 -439.29733 0 1116253 -439.29733 -439.29733 -0.0011884509 -0.0016881883 -0.00028351925 -0.0015936451 -439.29733 0 Loop time of 0.233436 on 1 procs for 495 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 = -439.295437512 -439.297328425 -439.297328425 Force two-norm initial, final = 0.99097 6.62876e-06 Force max component initial, final = 0.78623 2.07594e-06 Final line search alpha, max atom move = 1 2.07594e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17436 | 0.17436 | 0.17436 | 0.0 | 74.69 Neigh | 0.024508 | 0.024508 | 0.024508 | 0.0 | 10.50 Comm | 0.0093145 | 0.0093145 | 0.0093145 | 0.0 | 3.99 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.17 Other | | 0.02474 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1116253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116253 -439.32151 -439.32151 -301.92162 -44.721264 -512.67201 -348.3716 -439.32151 0 1116300 -439.32267 -439.32267 -2.3745257 -7.2461358 -10.493556 10.616115 -439.32267 0 1116400 -439.32268 -439.32268 -0.46019414 0.77974322 -1.6118274 -0.54849821 -439.32268 0 1116500 -439.32268 -439.32268 0.26244607 0.20324495 0.51970913 0.064384137 -439.32268 0 1116600 -439.32269 -439.32269 -0.15944078 -0.17453935 -0.10052197 -0.20326103 -439.32269 0 1116700 -439.32269 -439.32269 -0.00063641327 -0.00064509888 -0.00069548608 -0.00056865485 -439.32269 0 1116800 -439.32269 -439.32269 2.1343176e-06 8.952108e-06 3.0312332e-05 -3.2861488e-05 -439.32269 0 1116815 -439.32269 -439.32269 -2.1292343e-06 -4.3036027e-06 -5.5455314e-08 -2.0286448e-06 -439.32269 0 Loop time of 0.254962 on 1 procs for 562 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 = -439.321509479 -439.322685143 -439.322685143 Force two-norm initial, final = 0.774851 5.92973e-09 Force max component initial, final = 0.630543 5.29106e-09 Final line search alpha, max atom move = 1 5.29106e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20105 | 0.20105 | 0.20105 | 0.0 | 78.86 Neigh | 0.014844 | 0.014844 | 0.014844 | 0.0 | 5.82 Comm | 0.0097237 | 0.0097237 | 0.0097237 | 0.0 | 3.81 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.05 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.19 Other | | 0.02874 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 64 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 : 1116815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116815 -439.3295 -439.3295 -154.08873 128.64055 -393.69352 -197.21323 -439.3295 0 1116900 -439.33004 -439.33004 3.8877906 0.082609426 4.2289935 7.3517689 -439.33004 0 1117000 -439.33004 -439.33004 -0.14003428 -0.35372891 0.17535015 -0.24172409 -439.33004 0 1117100 -439.33004 -439.33004 -0.060094278 -0.049106388 -0.064661245 -0.0665152 -439.33004 0 1117154 -439.33004 -439.33004 -0.00062242459 -0.0011593679 0.00062518376 -0.0013330896 -439.33004 0 Loop time of 0.161958 on 1 procs for 339 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 = -439.329498385 -439.330044016 -439.330044016 Force two-norm initial, final = 0.569748 2.32116e-06 Force max component initial, final = 0.484132 1.63923e-06 Final line search alpha, max atom move = 1 1.63923e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12159 | 0.12159 | 0.12159 | 0.0 | 75.07 Neigh | 0.015461 | 0.015461 | 0.015461 | 0.0 | 9.55 Comm | 0.006788 | 0.006788 | 0.006788 | 0.0 | 4.19 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.06 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.18 Other | | 0.01774 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1117154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117154 -439.31631 -439.31631 136.68152 520.39655 -256.926 146.57401 -439.31631 0 1117200 -439.31727 -439.31727 -26.622678 -28.01302 -31.694017 -20.160996 -439.31727 0 1117300 -439.31728 -439.31728 -0.45572501 -0.23232856 -0.32438431 -0.81046217 -439.31728 0 1117400 -439.31729 -439.31729 3.2825123 -1.734191 5.922198 5.6595299 -439.31729 0 1117500 -439.31729 -439.31729 -0.63365497 -2.0397467 0.14480072 -0.0060189398 -439.31729 0 1117600 -439.31729 -439.31729 7.3955055 4.3784619 8.0233552 9.7846993 -439.31729 0 1117700 -439.31729 -439.31729 0.0029299058 0.0050142556 0.0031402179 0.00063524382 -439.31729 0 1117800 -439.31729 -439.31729 0.0024018809 0.0061236337 0.0010822919 -2.8284686e-07 -439.31729 0 1117900 -439.31729 -439.31729 1.8870158e-05 4.9643451e-06 3.2277445e-05 1.9368683e-05 -439.31729 0 1118000 -439.31729 -439.31729 4.9121269e-08 6.5470213e-08 4.2729088e-08 3.9164507e-08 -439.31729 0 1118007 -439.31729 -439.31729 -4.9458673e-08 -6.8738531e-08 -2.1630747e-08 -5.8006741e-08 -439.31729 0 Loop time of 0.429224 on 1 procs for 853 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 = -439.316309809 -439.31729112 -439.31729112 Force two-norm initial, final = 0.744216 1.14213e-10 Force max component initial, final = 0.639888 8.44821e-11 Final line search alpha, max atom move = 1 8.44821e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3343 | 0.3343 | 0.3343 | 0.0 | 77.89 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 5.27 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 4.57 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.07 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.19 Other | | 0.05154 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1118007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118007 -439.27691 -439.27691 513.04116 1036.2437 -121.98669 624.86646 -439.27691 0 1118100 -439.28091 -439.28091 -0.96055081 -3.480658 -3.4538226 4.0528282 -439.28091 0 1118200 -439.28092 -439.28092 9.3133709 2.7639552 13.339738 11.836419 -439.28092 0 1118300 -439.28093 -439.28093 13.133973 7.879043 11.342142 20.180735 -439.28093 0 1118400 -439.28093 -439.28093 -0.58625945 -0.70180732 -0.54388339 -0.51308764 -439.28093 0 1118500 -439.28093 -439.28093 -0.014486347 -0.010418615 -0.026617754 -0.0064226715 -439.28093 0 1118600 -439.28093 -439.28093 -0.017479836 -0.018549372 -0.0077710021 -0.026119134 -439.28093 0 1118700 -439.28093 -439.28093 -0.0055761088 -0.0051056434 -0.0077334912 -0.0038891919 -439.28093 0 1118800 -439.28093 -439.28093 -4.6661961e-08 -5.3115587e-05 8.0938101e-05 -2.79625e-05 -439.28093 0 1118900 -439.28093 -439.28093 -7.5190877e-09 -1.373674e-08 -1.3407209e-08 4.5866868e-09 -439.28093 0 1119000 -439.28093 -439.28093 -1.815402e-08 -2.7871781e-08 3.4426176e-09 -3.0032896e-08 -439.28093 0 1119100 -439.28093 -439.28093 8.3678835e-09 -3.63382e-08 3.9113388e-08 2.2328462e-08 -439.28093 0 1119200 -439.28093 -439.28093 3.1645576e-09 5.4417632e-09 4.5631518e-09 -5.1124234e-10 -439.28093 0 1119205 -439.28093 -439.28093 -1.4803295e-09 -1.9702124e-09 -6.9308146e-10 -1.7776947e-09 -439.28093 0 Loop time of 0.574243 on 1 procs for 1198 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 = -439.276911998 -439.280932383 -439.280932383 Force two-norm initial, final = 1.51609 3.51153e-12 Force max component initial, final = 1.27426 2.42139e-12 Final line search alpha, max atom move = 1 2.42139e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44679 | 0.44679 | 0.44679 | 0.0 | 77.80 Neigh | 0.031702 | 0.031702 | 0.031702 | 0.0 | 5.52 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 3.89 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.06 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.20 Other | | 0.07191 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1119205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119205 -439.21066 -439.21066 844.41748 1468.1237 -3.9786001 1069.1074 -439.21066 0 1119300 -439.21983 -439.21983 -19.830381 23.812368 21.218105 -104.52162 -439.21983 0 1119400 -439.2199 -439.2199 -7.3473694 -3.9218403 -17.885449 -0.23481909 -439.2199 0 1119500 -439.21992 -439.21992 5.8212165 3.7202962 7.7159208 6.0274324 -439.21992 0 1119600 -439.21992 -439.21992 -0.44168858 -0.60256365 -0.44691036 -0.27559172 -439.21992 0 1119700 -439.21992 -439.21992 0.01465384 0.066730408 -0.021081711 -0.0016871759 -439.21992 0 1119800 -439.21992 -439.21992 0.014040688 0.0089639455 0.019483761 0.013674358 -439.21992 0 1119900 -439.21992 -439.21992 1.268613e-05 4.4297678e-05 -7.2922855e-05 6.6683568e-05 -439.21992 0 1120000 -439.21992 -439.21992 5.8070954e-07 5.2322581e-07 6.259116e-07 5.929912e-07 -439.21992 0 1120100 -439.21992 -439.21992 -3.3115861e-07 -2.957077e-07 -2.5851602e-07 -4.3925212e-07 -439.21992 0 1120200 -439.21992 -439.21992 1.9413172e-08 1.3584134e-08 7.6419667e-09 3.7013414e-08 -439.21992 0 1120300 -439.21992 -439.21992 5.2279498e-09 1.1350134e-08 3.0440784e-09 1.2896364e-09 -439.21992 0 1120355 -439.21992 -439.21992 4.6984438e-09 4.0135494e-09 7.8920721e-09 2.1897099e-09 -439.21992 0 Loop time of 0.533477 on 1 procs for 1150 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 = -439.210657748 -439.219916335 -439.219916335 Force two-norm initial, final = 2.26742 1.13554e-11 Force max component initial, final = 1.80579 9.71755e-12 Final line search alpha, max atom move = 1 9.71755e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41424 | 0.41424 | 0.41424 | 0.0 | 77.65 Neigh | 0.038482 | 0.038482 | 0.038482 | 0.0 | 7.21 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 3.83 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.04 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.17 Other | | 0.05917 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 175 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 : 1120355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120355 -439.12846 -439.12846 1003.589 1599.7387 84.529234 1326.499 -439.12846 0 1120400 -439.14132 -439.14132 43.558248 27.381316 39.167361 64.126066 -439.14132 0 1120500 -439.14164 -439.14164 3.4129647 2.4032062 0.72344275 7.1122452 -439.14164 0 1120600 -439.14168 -439.14168 -1.3718543 -0.71829317 -3.1552659 -0.2420039 -439.14168 0 1120700 -439.14169 -439.14169 0.61499149 0.71769111 0.6909761 0.43630726 -439.14169 0 1120800 -439.14169 -439.14169 0.054331914 0.15153222 0.024859961 -0.013396435 -439.14169 0 1120873 -439.14169 -439.14169 -0.040554091 -0.039040664 -0.074150883 -0.0084707267 -439.14169 0 Loop time of 0.298888 on 1 procs for 518 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 = -439.128459717 -439.141691804 -439.141691804 Force two-norm initial, final = 2.6008 0.000121573 Force max component initial, final = 1.96853 9.13526e-05 Final line search alpha, max atom move = 1 9.13526e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20524 | 0.20524 | 0.20524 | 0.0 | 68.67 Neigh | 0.049115 | 0.049115 | 0.049115 | 0.0 | 16.43 Comm | 0.01351 | 0.01351 | 0.01351 | 0.0 | 4.52 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.16 Other | | 0.03042 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 204 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 : 1120873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120873 -439.04232 -439.04232 751.80598 960.6498 109.68583 1185.0823 -439.04232 0 1120900 -439.05204 -439.05204 2.2996327 8.8803009 0.62620725 -2.6076101 -439.05204 0 1121000 -439.05254 -439.05254 -6.8560224 -1.3172635 -3.500323 -15.750481 -439.05254 0 1121100 -439.05259 -439.05259 2.1739115 1.5763914 2.1683409 2.7770021 -439.05259 0 1121200 -439.0526 -439.0526 6.6285108 0.065986158 1.7888437 18.030702 -439.0526 0 1121300 -439.0526 -439.0526 -0.025619129 -0.017674357 -0.21621033 0.1570273 -439.0526 0 1121400 -439.0526 -439.0526 -0.0029990785 -0.0025287701 -0.0029731422 -0.0034953233 -439.0526 0 1121500 -439.0526 -439.0526 -1.2219089e-05 -0.00010526033 0.00037285332 -0.00030425025 -439.0526 0 1121600 -439.0526 -439.0526 -1.160905e-05 -9.4630246e-06 -7.1097275e-06 -1.8254398e-05 -439.0526 0 1121700 -439.0526 -439.0526 1.884097e-08 4.3945828e-08 3.3687252e-08 -2.1110169e-08 -439.0526 0 1121739 -439.0526 -439.0526 3.9127119e-10 3.2113388e-09 -7.7507098e-11 -1.9600182e-09 -439.0526 0 Loop time of 0.459536 on 1 procs for 866 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.042321893 -439.052602909 -439.052602909 Force two-norm initial, final = 1.92651 1.07988e-11 Force max component initial, final = 1.45911 3.95352e-12 Final line search alpha, max atom move = 1 3.95352e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33345 | 0.33345 | 0.33345 | 0.0 | 72.56 Neigh | 0.056963 | 0.056963 | 0.056963 | 0.0 | 12.40 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 4.68 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.05 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.16 Other | | 0.04665 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1121739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121739 -438.94295 -438.94295 162.01695 -310.12243 63.848011 732.32528 -438.94295 0 1121800 -438.94699 -438.94699 -21.118862 -30.749978 -23.856058 -8.7505492 -438.94699 0 1121900 -438.94709 -438.94709 1.2790948 -0.18532365 2.3191931 1.7034148 -438.94709 0 1122000 -438.94711 -438.94711 -7.7190864 -3.737655 -8.7846025 -10.635002 -438.94711 0 1122100 -438.94712 -438.94712 -1.4283743 -1.9953123 -1.7957312 -0.49407951 -438.94712 0 1122200 -438.94712 -438.94712 -0.310031 -0.35437851 -0.44294722 -0.13276727 -438.94712 0 1122300 -438.94712 -438.94712 0.0024094991 0.035042471 0.010289856 -0.03810383 -438.94712 0 1122400 -438.94712 -438.94712 -0.0002291228 0.00016238277 -0.00028023004 -0.00056952114 -438.94712 0 1122500 -438.94712 -438.94712 5.1970539e-06 4.3837304e-06 5.854574e-06 5.3528572e-06 -438.94712 0 1122600 -438.94712 -438.94712 9.8733409e-09 1.6424277e-08 -1.3091018e-08 2.6286763e-08 -438.94712 0 1122700 -438.94712 -438.94712 -8.1646073e-09 -1.5112629e-08 4.1020297e-09 -1.3483222e-08 -438.94712 0 1122800 -438.94712 -438.94712 -2.7052667e-09 -7.3030685e-10 -5.9767641e-09 -1.4087293e-09 -438.94712 0 1122824 -438.94712 -438.94712 -1.2449647e-09 -1.0361913e-09 -1.9168481e-09 -7.8185475e-10 -438.94712 0 Loop time of 0.503066 on 1 procs for 1085 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 = -438.942949323 -438.947121919 -438.947121919 Force two-norm initial, final = 1.01432 3.09816e-12 Force max component initial, final = 0.902076 2.36102e-12 Final line search alpha, max atom move = 1 2.36102e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38236 | 0.38236 | 0.38236 | 0.0 | 76.01 Neigh | 0.043215 | 0.043215 | 0.043215 | 0.0 | 8.59 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 4.11 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.05 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.18 Other | | 0.05565 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 188 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 : 1122824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122824 -438.82482 -438.82482 -247.82715 -1185.4926 -5.0521274 447.06323 -438.82482 0 1122900 -438.82666 -438.82666 12.144682 13.017223 0.088961128 23.327861 -438.82666 0 1123000 -438.82669 -438.82669 -0.33985093 0.01527289 -0.21443059 -0.82039509 -438.82669 0 1123100 -438.82669 -438.82669 -0.050665293 -0.18175453 0.026232568 0.0035260882 -438.82669 0 1123200 -438.82669 -438.82669 0.52270419 0.23463961 0.95886707 0.37460588 -438.82669 0 1123300 -438.82669 -438.82669 0.0093975813 0.009098047 0.0090343579 0.010060339 -438.82669 0 1123400 -438.82669 -438.82669 0.0041609126 0.016789426 -0.0010442505 -0.0032624375 -438.82669 0 1123500 -438.82669 -438.82669 0.00019663029 0.00050096356 -0.00012078413 0.00020971144 -438.82669 0 1123600 -438.82669 -438.82669 -1.9710698e-05 -1.6555838e-05 -2.2586694e-05 -1.9989561e-05 -438.82669 0 1123700 -438.82669 -438.82669 -7.4139636e-09 -9.0533739e-09 -1.9749109e-09 -1.1213606e-08 -438.82669 0 1123800 -438.82669 -438.82669 -1.6014081e-09 -1.9632502e-09 -1.8963908e-09 -9.4458339e-10 -438.82669 0 1123880 -438.82669 -438.82669 1.2493461e-09 -3.444356e-10 1.9120602e-09 2.1804138e-09 -438.82669 0 Loop time of 0.472209 on 1 procs for 1056 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 = -438.824821663 -438.826688934 -438.826688934 Force two-norm initial, final = 1.56502 3.7979e-12 Force max component initial, final = 1.46042 2.68414e-12 Final line search alpha, max atom move = 1 2.68414e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3774 | 0.3774 | 0.3774 | 0.0 | 79.92 Neigh | 0.021224 | 0.021224 | 0.021224 | 0.0 | 4.49 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 3.79 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.05 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.19 Other | | 0.05455 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1123880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123880 -438.70477 -438.70477 -201.51988 -1143.4493 -19.054849 557.94451 -438.70477 0 1123900 -438.70689 -438.70689 15.750534 51.438641 24.367842 -28.554882 -438.70689 0 1124000 -438.70709 -438.70709 2.2479912 4.1485225 -0.16386375 2.759315 -438.70709 0 1124100 -438.70711 -438.70711 -7.0836208 -2.6646504 -16.736774 -1.8494383 -438.70711 0 1124200 -438.70711 -438.70711 0.44448149 0.19954381 0.94215544 0.19174522 -438.70711 0 1124300 -438.70711 -438.70711 0.0045313247 0.018969417 0.012106085 -0.017481528 -438.70711 0 1124400 -438.70711 -438.70711 0.002166136 -0.0018768445 0.0028788531 0.0054963993 -438.70711 0 1124500 -438.70711 -438.70711 3.816878e-05 4.1057234e-05 1.7969932e-05 5.5479173e-05 -438.70711 0 1124600 -438.70711 -438.70711 -1.696239e-05 -1.9379824e-05 -1.5192054e-05 -1.6315293e-05 -438.70711 0 1124640 -438.70711 -438.70711 -1.2422666e-06 -7.3166065e-07 -1.5264898e-06 -1.4686494e-06 -438.70711 0 Loop time of 0.383936 on 1 procs for 760 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 = -438.70476896 -438.707108396 -438.707108396 Force two-norm initial, final = 1.57429 2.76113e-09 Force max component initial, final = 1.4084 1.87921e-09 Final line search alpha, max atom move = 1 1.87921e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29264 | 0.29264 | 0.29264 | 0.0 | 76.22 Neigh | 0.0308 | 0.0308 | 0.0308 | 0.0 | 8.02 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 4.07 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.05 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.17 Other | | 0.044 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 1124640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124640 -438.71818 -438.71818 -14.225188 28.711551 28.088399 -99.475514 -438.71818 0 1124700 -438.71824 -438.71824 -0.30627285 4.3622433 -0.32886018 -4.9522016 -438.71824 0 1124800 -438.71824 -438.71824 -0.032051187 -0.019506308 -0.060157535 -0.016489717 -438.71824 0 1124900 -438.71824 -438.71824 -0.008920973 0.015668734 0.02978266 -0.072214313 -438.71824 0 1125000 -438.71824 -438.71824 -0.0025517664 -0.0052447065 -0.020883556 0.018472964 -438.71824 0 1125100 -438.71824 -438.71824 0.0081619956 0.0057162105 0.015103903 0.0036658738 -438.71824 0 1125200 -438.71824 -438.71824 -0.00093362684 -0.0020336485 -0.00066784913 -9.9382926e-05 -438.71824 0 1125300 -438.71824 -438.71824 0.00012255804 0.00013398352 0.00022653773 7.1528856e-06 -438.71824 0 1125400 -438.71824 -438.71824 1.7657441e-07 4.1863203e-07 -5.018804e-08 1.6127922e-07 -438.71824 0 1125489 -438.71824 -438.71824 -3.1929568e-09 -1.2719909e-08 -7.5562687e-09 1.0697308e-08 -438.71824 0 Loop time of 0.391538 on 1 procs for 849 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 = -438.718183168 -438.718239059 -438.718239059 Force two-norm initial, final = 0.135094 2.30373e-11 Force max component initial, final = 0.12251 1.56647e-11 Final line search alpha, max atom move = 1 1.56647e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31069 | 0.31069 | 0.31069 | 0.0 | 79.35 Neigh | 0.010039 | 0.010039 | 0.010039 | 0.0 | 2.56 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 4.25 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.05 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.21 Other | | 0.05315 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 Neighbor list builds = 43 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 : 1125489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125489 -438.60951 -438.60951 -15.325009 -788.23037 9.5860758 732.66927 -438.60951 0 1125500 -438.61171 -438.61171 34.174135 136.14097 -148.00876 114.3902 -438.61171 0 1125600 -438.61245 -438.61245 23.571687 22.879749 9.0696756 38.765635 -438.61245 0 1125700 -438.61248 -438.61248 -0.096382849 -0.027464046 0.070636503 -0.33232101 -438.61248 0 1125800 -438.61249 -438.61249 0.065418208 -0.1668945 0.55260188 -0.18945276 -438.61249 0 1125900 -438.61249 -438.61249 0.099405368 0.25273009 0.083373246 -0.037887238 -438.61249 0 1126000 -438.61249 -438.61249 0.048513825 0.092144847 0.040488677 0.012907952 -438.61249 0 1126100 -438.61249 -438.61249 0.13630642 0.21566763 0.13146319 0.061788448 -438.61249 0 1126200 -438.61249 -438.61249 -0.0033611154 -0.003833127 -0.006949532 0.00069931294 -438.61249 0 1126300 -438.61249 -438.61249 -0.031152824 -0.046435644 -0.036432543 -0.010590285 -438.61249 0 1126400 -438.61249 -438.61249 -0.00096048222 0.0050336842 -0.0042217171 -0.0036934138 -438.61249 0 1126500 -438.61249 -438.61249 0.0010552006 0.0012538716 0.0010260679 0.0008856623 -438.61249 0 1126600 -438.61249 -438.61249 6.3308842e-06 1.0780485e-06 -7.7173586e-07 1.868634e-05 -438.61249 0 1126700 -438.61249 -438.61249 -5.5275822e-09 -8.5583397e-10 -8.271119e-09 -7.4557937e-09 -438.61249 0 1126800 -438.61249 -438.61249 -2.1367607e-08 -2.2948692e-08 -3.5708419e-08 -5.4457096e-09 -438.61249 0 1126900 -438.61249 -438.61249 7.2175343e-10 2.9939354e-10 5.6583933e-10 1.3000274e-09 -438.61249 0 1126944 -438.61249 -438.61249 2.378117e-09 1.8281958e-09 1.0859293e-09 4.2202258e-09 -438.61249 0 Loop time of 0.694371 on 1 procs for 1455 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 = -438.609507547 -438.612485392 -438.612485392 Force two-norm initial, final = 1.34061 6.14714e-12 Force max component initial, final = 0.97074 5.19464e-12 Final line search alpha, max atom move = 1 5.19464e-12 Iterations, force evaluations = 1455 2910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53927 | 0.53927 | 0.53927 | 0.0 | 77.66 Neigh | 0.036224 | 0.036224 | 0.036224 | 0.0 | 5.22 Comm | 0.028157 | 0.028157 | 0.028157 | 0.0 | 4.05 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.06 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.19 Other | | 0.08902 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1126944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126944 -438.52148 -438.52148 130.88265 -487.81436 43.36478 837.09754 -438.52148 0 1127000 -438.52471 -438.52471 -27.041256 -39.381105 -45.276136 3.5334715 -438.52471 0 1127100 -438.52483 -438.52483 -4.3846205 -21.792246 5.6703141 2.9680702 -438.52483 0 1127200 -438.52486 -438.52486 -1.2088168 -1.728831 -2.1903682 0.29274884 -438.52486 0 1127300 -438.52486 -438.52486 -1.5262396 -4.2221345 -0.077513386 -0.27907083 -438.52486 0 1127400 -438.52486 -438.52486 -0.072170004 0.10787486 -0.028420738 -0.29596414 -438.52486 0 1127500 -438.52486 -438.52486 0.04879922 0.063088328 0.057857016 0.025452316 -438.52486 0 1127600 -438.52486 -438.52486 0.0052396539 0.0015032878 0.005548815 0.0086668589 -438.52486 0 1127700 -438.52486 -438.52486 -7.5843212e-06 0.00017063633 -0.00019019106 -3.1982342e-06 -438.52486 0 1127787 -438.52486 -438.52486 2.2904959e-07 2.0798143e-07 5.0022514e-08 4.2914483e-07 -438.52486 0 Loop time of 0.435511 on 1 procs for 843 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 = -438.521482684 -438.524863976 -438.524863976 Force two-norm initial, final = 1.21668 1.93914e-09 Force max component initial, final = 1.03093 7.02789e-10 Final line search alpha, max atom move = 1 7.02789e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32376 | 0.32376 | 0.32376 | 0.0 | 74.34 Neigh | 0.045815 | 0.045815 | 0.045815 | 0.0 | 10.52 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 4.22 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.04 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.18 Other | | 0.04664 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 186 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 : 1127787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127787 -438.45343 -438.45343 192.26918 -308.83289 61.577039 824.06338 -438.45343 0 1127800 -438.45576 -438.45576 61.085994 69.449326 119.22827 -5.4196141 -438.45576 0 1127900 -438.45649 -438.45649 42.50571 65.831813 63.928769 -2.2434518 -438.45649 0 1128000 -438.45654 -438.45654 -2.8762475 -2.5137479 -2.4817522 -3.6332423 -438.45654 0 1128100 -438.45654 -438.45654 -0.84268534 -0.80622106 -0.47225689 -1.2495781 -438.45654 0 1128200 -438.45654 -438.45654 0.68008457 0.10910621 0.85870898 1.0724385 -438.45654 0 1128300 -438.45654 -438.45654 0.24910844 0.55472269 0.10357493 0.089027697 -438.45654 0 1128400 -438.45654 -438.45654 0.10007233 0.2554335 0.12644198 -0.081658496 -438.45654 0 1128500 -438.45654 -438.45654 -0.015518166 -0.058669104 -0.072782311 0.084896918 -438.45654 0 1128600 -438.45654 -438.45654 -0.0047534284 -0.014690561 -0.0092346362 0.0096649121 -438.45654 0 1128700 -438.45654 -438.45654 -0.01499736 -0.0037268152 -0.016299091 -0.024966174 -438.45654 0 1128800 -438.45654 -438.45654 -0.00056295434 0.00061004112 0.0011297731 -0.0034286772 -438.45654 0 1128900 -438.45654 -438.45654 -5.8681788e-06 -3.640906e-05 2.0901659e-05 -2.0971359e-06 -438.45654 0 1129000 -438.45654 -438.45654 -2.2821053e-08 -1.4098859e-07 3.4245242e-08 3.8280185e-08 -438.45654 0 1129100 -438.45654 -438.45654 -2.3393218e-10 -4.2983665e-10 -3.8292692e-10 1.1096704e-10 -438.45654 0 1129159 -438.45654 -438.45654 8.0468747e-10 1.0450822e-09 1.8529317e-10 1.1836871e-09 -438.45654 0 Loop time of 0.688928 on 1 procs for 1372 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 = -438.453433257 -438.456544425 -438.456544425 Force two-norm initial, final = 1.11084 2.45267e-12 Force max component initial, final = 1.01498 1.45755e-12 Final line search alpha, max atom move = 1 1.45755e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5315 | 0.5315 | 0.5315 | 0.0 | 77.15 Neigh | 0.040754 | 0.040754 | 0.040754 | 0.0 | 5.92 Comm | 0.027504 | 0.027504 | 0.027504 | 0.0 | 3.99 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.05 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.19 Other | | 0.08752 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 172 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 : 1129159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129159 -438.40339 -438.40339 218.75561 -171.49854 68.949426 758.81595 -438.40339 0 1129200 -438.40581 -438.40581 -29.91406 -28.354359 -41.112038 -20.275782 -438.40581 0 1129300 -438.40594 -438.40594 6.6221489 2.1462386 7.011871 10.708337 -438.40594 0 1129400 -438.40595 -438.40595 -2.6798047 -2.0325413 -3.6939254 -2.3129473 -438.40595 0 1129500 -438.40595 -438.40595 -1.2111101 2.3349977 0.74551227 -6.7138404 -438.40595 0 1129600 -438.40595 -438.40595 -0.032159935 0.019609033 -0.044652049 -0.071436789 -438.40595 0 1129700 -438.40596 -438.40596 -0.050437176 0.06938376 -0.16035345 -0.060341833 -438.40596 0 1129800 -438.40596 -438.40596 -0.12599894 -0.046299381 -0.17826985 -0.15342761 -438.40596 0 1129900 -438.40596 -438.40596 -0.086986971 -0.11158464 -0.075241951 -0.074134325 -438.40596 0 1129901 -438.40596 -438.40596 0.0029751503 -0.0059862622 -0.0051505677 0.020062281 -438.40596 0 Loop time of 0.359223 on 1 procs for 742 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 = -438.403394232 -438.405955013 -438.405955013 Force two-norm initial, final = 0.985822 4.02316e-05 Force max component initial, final = 0.934746 2.47095e-05 Final line search alpha, max atom move = 1 2.47095e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27034 | 0.27034 | 0.27034 | 0.0 | 75.26 Neigh | 0.034497 | 0.034497 | 0.034497 | 0.0 | 9.60 Comm | 0.014634 | 0.014634 | 0.014634 | 0.0 | 4.07 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.05 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.16 Other | | 0.039 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1129901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129901 -438.36864 -438.36864 211.46274 -74.722829 65.49252 643.61852 -438.36864 0 1130000 -438.37042 -438.37042 -11.744945 -17.905428 -3.5889901 -13.740416 -438.37042 0 1130100 -438.37045 -438.37045 -2.2104631 -2.2114321 -3.7355831 -0.68437419 -438.37045 0 1130200 -438.37046 -438.37046 -1.9428842 -3.3116417 -0.86771507 -1.6492959 -438.37046 0 1130300 -438.37046 -438.37046 0.41705957 0.59937971 0.191447 0.460352 -438.37046 0 1130400 -438.37046 -438.37046 -0.24149988 -0.081535525 -0.46612453 -0.17683958 -438.37046 0 1130500 -438.37046 -438.37046 -0.10895546 -0.08434626 -0.18195191 -0.060568214 -438.37046 0 1130600 -438.37046 -438.37046 -0.074377942 -0.058214975 -0.11284965 -0.052069199 -438.37046 0 1130700 -438.37046 -438.37046 -0.029143663 -0.021261137 -0.038048237 -0.028121614 -438.37046 0 1130800 -438.37046 -438.37046 0.017240769 0.016832685 0.010685999 0.024203623 -438.37046 0 1130805 -438.37046 -438.37046 -0.0045545255 -0.0029195262 -0.0070371892 -0.0037068611 -438.37046 0 Loop time of 0.431015 on 1 procs for 904 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 = -438.368638674 -438.370458088 -438.370458088 Force two-norm initial, final = 0.823311 1.08689e-05 Force max component initial, final = 0.792954 8.67086e-06 Final line search alpha, max atom move = 1 8.67086e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32988 | 0.32988 | 0.32988 | 0.0 | 76.53 Neigh | 0.031678 | 0.031678 | 0.031678 | 0.0 | 7.35 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 4.10 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.05 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.19 Other | | 0.05075 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1130805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130805 -438.34613 -438.34613 173.91089 -20.911031 54.279155 488.36455 -438.34613 0 1130900 -438.34718 -438.34718 -10.443765 -11.297734 -10.659 -9.3745607 -438.34718 0 1131000 -438.34719 -438.34719 -0.93365413 0.6766139 -3.0538516 -0.42372467 -438.34719 0 1131100 -438.34719 -438.34719 0.78235266 0.65647883 0.7682188 0.92236034 -438.34719 0 1131200 -438.34719 -438.34719 -0.053958603 -0.073994508 -0.10478872 0.016907421 -438.34719 0 1131296 -438.34719 -438.34719 -0.02182115 0.023480679 -0.094677211 0.0057330809 -438.34719 0 Loop time of 0.258992 on 1 procs for 491 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 = -438.346129595 -438.34718941 -438.34718941 Force two-norm initial, final = 0.622456 0.000120626 Force max component initial, final = 0.601758 0.000116671 Final line search alpha, max atom move = 1 0.000116671 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18935 | 0.18935 | 0.18935 | 0.0 | 73.11 Neigh | 0.027918 | 0.027918 | 0.027918 | 0.0 | 10.78 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 4.51 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.19 Other | | 0.02946 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 115 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 : 1131296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131296 -438.3335 -438.3335 118.82547 5.0853598 38.532799 312.85824 -438.3335 0 1131300 -438.3336 -438.3336 -196.25594 -226.10191 -352.12283 -10.54308 -438.3336 0 1131400 -438.33396 -438.33396 0.63186822 1.9287427 -0.49887854 0.46574054 -438.33396 0 1131500 -438.33396 -438.33396 -0.21203437 2.1107625 -1.2988192 -1.4480464 -438.33396 0 1131600 -438.33396 -438.33396 1.9467403 3.0661564 1.2794728 1.4945918 -438.33396 0 1131700 -438.33396 -438.33396 -0.030853274 -0.031312976 -0.026602298 -0.034644549 -438.33396 0 1131800 -438.33396 -438.33396 0.0040828294 0.0043214789 0.0035758476 0.0043511618 -438.33396 0 1131900 -438.33396 -438.33396 1.4214833e-06 3.5336708e-06 -3.8058278e-06 4.5366069e-06 -438.33396 0 1132000 -438.33396 -438.33396 9.5153582e-08 6.0413097e-06 -6.731673e-06 9.7582404e-07 -438.33396 0 1132046 -438.33396 -438.33396 -2.3735938e-08 -5.5892075e-08 1.5562569e-08 -3.0878309e-08 -438.33396 0 Loop time of 0.338118 on 1 procs for 750 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 = -438.333502915 -438.333962802 -438.333962802 Force two-norm initial, final = 0.39972 1.05262e-10 Force max component initial, final = 0.385542 6.88844e-11 Final line search alpha, max atom move = 1 6.88844e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2656 | 0.2656 | 0.2656 | 0.0 | 78.55 Neigh | 0.016981 | 0.016981 | 0.016981 | 0.0 | 5.02 Comm | 0.014363 | 0.014363 | 0.014363 | 0.0 | 4.25 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.05 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.23 Other | | 0.04021 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 74 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 : 1132046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132046 -438.32923 -438.32923 47.816316 8.0234082 16.129039 119.2965 -438.32923 0 1132100 -438.32934 -438.32934 -2.4626112 -15.075311 6.8226485 0.86482878 -438.32934 0 1132200 -438.32934 -438.32934 0.48110439 0.23907268 0.59685696 0.60738352 -438.32934 0 1132300 -438.32934 -438.32934 -0.087837908 -0.60544644 -0.011538538 0.35347126 -438.32934 0 1132400 -438.32934 -438.32934 -0.50458156 -1.2508054 0.14601299 -0.40895225 -438.32934 0 1132500 -438.32934 -438.32934 -0.073046567 -0.15958024 -0.065666159 0.0061066947 -438.32934 0 1132600 -438.32934 -438.32934 -0.025637801 -0.045656322 0.00019912699 -0.031456209 -438.32934 0 1132700 -438.32934 -438.32934 -0.22791473 -0.27460409 -0.23645459 -0.17268549 -438.32934 0 1132800 -438.32934 -438.32934 0.10601002 0.20291883 0.015107522 0.10000372 -438.32934 0 1132900 -438.32934 -438.32934 0.03323599 0.023264029 0.095453377 -0.019009435 -438.32934 0 1133000 -438.32934 -438.32934 0.056064935 0.063908655 0.02629651 0.077989641 -438.32934 0 1133100 -438.32934 -438.32934 0.017725031 0.029140216 0.059048409 -0.035013531 -438.32934 0 1133200 -438.32934 -438.32934 0.0028669207 0.0059103652 0.0055353143 -0.0028449174 -438.32934 0 1133300 -438.32934 -438.32934 0.0020079867 0.0042767763 0.00079450906 0.00095267477 -438.32934 0 1133400 -438.32934 -438.32934 3.3834657e-05 9.8159227e-05 4.8299989e-05 -4.4955244e-05 -438.32934 0 1133500 -438.32934 -438.32934 1.1190844e-07 -1.2228306e-05 -1.7379776e-05 2.9943807e-05 -438.32934 0 1133600 -438.32934 -438.32934 -1.1013739e-07 -6.0725844e-08 -1.1898778e-07 -1.5069855e-07 -438.32934 0 1133700 -438.32934 -438.32934 1.9528721e-08 2.1270855e-08 2.9656702e-08 7.6586071e-09 -438.32934 0 1133745 -438.32934 -438.32934 6.5232947e-11 6.0710537e-10 5.8075008e-10 -9.9215662e-10 -438.32934 0 Loop time of 0.737427 on 1 procs for 1699 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 = -438.329225857 -438.329344415 -438.329344415 Force two-norm initial, final = 0.156194 2.35801e-12 Force max component initial, final = 0.147022 1.22274e-12 Final line search alpha, max atom move = 1 1.22274e-12 Iterations, force evaluations = 1699 3398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60002 | 0.60002 | 0.60002 | 0.0 | 81.37 Neigh | 0.011888 | 0.011888 | 0.011888 | 0.0 | 1.61 Comm | 0.030046 | 0.030046 | 0.030046 | 0.0 | 4.07 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.06 Modify | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.20 Other | | 0.09358 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1133745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133745 -438.33269 -438.33269 -35.310171 -6.287084 -12.082705 -87.560723 -438.33269 0 1133800 -438.33278 -438.33278 -0.18481706 -2.2183326 0.66214018 1.0017412 -438.33278 0 1133900 -438.33278 -438.33278 0.72848836 0.070382101 0.41865303 1.6964299 -438.33278 0 1134000 -438.33278 -438.33278 -0.069403717 0.79826535 -0.26954 -0.7369365 -438.33278 0 1134100 -438.33278 -438.33278 -0.00087665804 0.00056201912 0.00025716715 -0.0034491604 -438.33278 0 1134200 -438.33278 -438.33278 -0.005141246 -0.0056723283 -0.0044231709 -0.0053282388 -438.33278 0 1134300 -438.33278 -438.33278 -5.2414726e-05 -4.9831525e-05 -5.0608148e-05 -5.6804506e-05 -438.33278 0 1134326 -438.33278 -438.33278 -8.4441472e-08 1.4577508e-09 8.3473423e-08 -3.3825559e-07 -438.33278 0 Loop time of 0.279962 on 1 procs for 581 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 = -438.332688817 -438.332780682 -438.332780682 Force two-norm initial, final = 0.116818 8.43052e-10 Force max component initial, final = 0.107914 4.16884e-10 Final line search alpha, max atom move = 1 4.16884e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21907 | 0.21907 | 0.21907 | 0.0 | 78.25 Neigh | 0.015398 | 0.015398 | 0.015398 | 0.0 | 5.50 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 4.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.05 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.22 Other | | 0.0335 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1134326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134326 -438.34431 -438.34431 -105.19981 -5.3761589 -34.33593 -275.88735 -438.34431 0 1134400 -438.34468 -438.34468 -0.97309861 -1.3470109 -2.3638638 0.79157881 -438.34468 0 1134500 -438.34469 -438.34469 4.5643898 3.7224327 6.1595002 3.8112366 -438.34469 0 1134600 -438.34469 -438.34469 0.10276949 0.16148805 0.051416428 0.09540398 -438.34469 0 1134700 -438.34469 -438.34469 -0.0018798128 0.24025853 -0.020787794 -0.22511017 -438.34469 0 1134770 -438.34469 -438.34469 -8.0788866e-05 0.0016526005 -0.0011891019 -0.00070586523 -438.34469 0 Loop time of 0.264431 on 1 procs for 444 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 = -438.344308372 -438.344688042 -438.344688042 Force two-norm initial, final = 0.352624 3.24502e-06 Force max component initial, final = 0.340009 2.0365e-06 Final line search alpha, max atom move = 1 2.0365e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19584 | 0.19584 | 0.19584 | 0.0 | 74.06 Neigh | 0.025651 | 0.025651 | 0.025651 | 0.0 | 9.70 Comm | 0.011322 | 0.011322 | 0.011322 | 0.0 | 4.28 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.05 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.19 Other | | 0.03098 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1134770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134770 -438.36547 -438.36547 -156.29719 19.117109 -48.695208 -439.31347 -438.36547 0 1134800 -438.36632 -438.36632 -49.404995 -55.376833 -29.444831 -63.39332 -438.36632 0 1134900 -438.36637 -438.36637 -0.89756472 -1.8473078 -2.4803033 1.634917 -438.36637 0 1135000 -438.36638 -438.36638 0.14372724 5.427009 0.98250174 -5.978329 -438.36638 0 1135100 -438.36638 -438.36638 0.21337193 -0.10948846 -0.26279767 1.0124019 -438.36638 0 1135200 -438.36638 -438.36638 0.0012745615 0.0015394642 -0.0016012968 0.0038855172 -438.36638 0 1135300 -438.36638 -438.36638 -0.00035743598 -0.00019028669 -0.00040382718 -0.00047819408 -438.36638 0 1135400 -438.36638 -438.36638 2.4087947e-05 -3.6346512e-06 1.6214266e-05 5.9684228e-05 -438.36638 0 1135402 -438.36638 -438.36638 -4.217083e-06 -2.3514982e-06 -7.8957702e-06 -2.4039806e-06 -438.36638 0 Loop time of 0.322125 on 1 procs for 632 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 = -438.365466627 -438.366380883 -438.366380883 Force two-norm initial, final = 0.559756 1.26214e-08 Force max component initial, final = 0.541383 9.72939e-09 Final line search alpha, max atom move = 1 9.72939e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23752 | 0.23752 | 0.23752 | 0.0 | 73.74 Neigh | 0.033205 | 0.033205 | 0.033205 | 0.0 | 10.31 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 4.37 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.05 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.17 Other | | 0.03661 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1135402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135402 -438.39835 -438.39835 -187.24526 72.707912 -57.693646 -576.75004 -438.39835 0 1135500 -438.39991 -438.39991 -3.8824594 -2.4977999 -4.0454106 -5.1041677 -438.39991 0 1135600 -438.39994 -438.39994 0.6861285 2.2326669 0.19113729 -0.36541868 -438.39994 0 1135700 -438.39994 -438.39994 0.21272126 0.4366852 -0.44102809 0.64250666 -438.39994 0 1135800 -438.39994 -438.39994 0.14576838 0.1364054 0.14206774 0.158832 -438.39994 0 1135882 -438.39994 -438.39994 -0.016887089 -0.013986239 -0.020650655 -0.016024372 -438.39994 0 Loop time of 0.239176 on 1 procs for 480 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 = -438.39834837 -438.399939356 -438.399939356 Force two-norm initial, final = 0.73811 4.09303e-05 Force max component initial, final = 0.710678 2.54434e-05 Final line search alpha, max atom move = 1 2.54434e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17062 | 0.17062 | 0.17062 | 0.0 | 71.34 Neigh | 0.03289 | 0.03289 | 0.03289 | 0.0 | 13.75 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 4.57 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.04 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.16 Other | | 0.02425 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1135882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135882 -438.44589 -438.44589 -191.41415 165.56027 -60.566159 -679.23656 -438.44589 0 1135900 -438.4477 -438.4477 -153.16572 -95.248494 -53.65181 -310.59687 -438.4477 0 1136000 -438.44814 -438.44814 -13.339471 -12.967571 -16.732336 -10.318507 -438.44814 0 1136100 -438.44817 -438.44817 -0.097601793 0.61638114 -0.15236877 -0.75681775 -438.44817 0 1136200 -438.44817 -438.44817 -0.4484535 -0.49991047 -0.27399894 -0.57145109 -438.44817 0 1136300 -438.44817 -438.44817 3.0552622e-05 8.029517e-05 -0.00016396086 0.00017532355 -438.44817 0 1136400 -438.44817 -438.44817 -8.6673025e-06 -5.8756377e-06 -2.2273905e-05 2.1476351e-06 -438.44817 0 1136500 -438.44817 -438.44817 8.2888646e-07 5.5185788e-09 1.5908199e-06 8.9032093e-07 -438.44817 0 1136600 -438.44817 -438.44817 -8.3448489e-08 -1.0140856e-07 -7.3355052e-08 -7.558186e-08 -438.44817 0 1136700 -438.44817 -438.44817 -4.1454802e-10 1.4206966e-09 5.1928222e-09 -7.8571629e-09 -438.44817 0 1136769 -438.44817 -438.44817 1.6801289e-09 -4.3029253e-09 3.1714183e-09 6.1718936e-09 -438.44817 0 Loop time of 0.427263 on 1 procs for 887 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 = -438.445893226 -438.448169087 -438.448169087 Force two-norm initial, final = 0.885117 1.0599e-11 Force max component initial, final = 0.836854 7.60529e-12 Final line search alpha, max atom move = 1 7.60529e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31983 | 0.31983 | 0.31983 | 0.0 | 74.86 Neigh | 0.040323 | 0.040323 | 0.040323 | 0.0 | 9.44 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 4.08 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.17 Other | | 0.04875 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 162 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 : 1136769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136769 -438.51104 -438.51104 -163.26549 298.9627 -53.776377 -734.98278 -438.51104 0 1136800 -438.51351 -438.51351 54.00625 111.56175 149.62126 -99.164259 -438.51351 0 1136900 -438.5138 -438.5138 -4.423296 -9.9727103 -8.6472982 5.3501205 -438.5138 0 1137000 -438.51382 -438.51382 0.60197858 -1.5685933 2.256355 1.118174 -438.51382 0 1137100 -438.51382 -438.51382 -0.086369109 0.031353004 0.29950291 -0.58996324 -438.51382 0 1137200 -438.51382 -438.51382 0.046897672 0.10283191 -0.044368834 0.082229938 -438.51382 0 1137300 -438.51382 -438.51382 0.00014795138 -0.00013991813 -9.942659e-05 0.00068319885 -438.51382 0 1137400 -438.51382 -438.51382 0.00055362228 0.00050365097 0.00042299469 0.00073422119 -438.51382 0 1137500 -438.51382 -438.51382 -2.906281e-06 -8.4868561e-06 -2.536163e-05 2.5129643e-05 -438.51382 0 1137535 -438.51382 -438.51382 4.7298745e-07 5.753111e-07 3.7953667e-07 4.6411456e-07 -438.51382 0 Loop time of 0.377932 on 1 procs for 766 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 = -438.511039314 -438.513817967 -438.513817967 Force two-norm initial, final = 1.00028 1.02426e-09 Force max component initial, final = 0.905405 7.08369e-10 Final line search alpha, max atom move = 1 7.08369e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27451 | 0.27451 | 0.27451 | 0.0 | 72.64 Neigh | 0.044024 | 0.044024 | 0.044024 | 0.0 | 11.65 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 4.56 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.04 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.17 Other | | 0.04135 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1137535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137535 -438.59562 -438.59562 -106.51376 463.78326 -37.133111 -746.19143 -438.59562 0 1137600 -438.59855 -438.59855 -20.029527 -2.3293821 -33.140822 -24.618377 -438.59855 0 1137700 -438.59864 -438.59864 -5.4832237 19.565236 -24.709164 -11.305743 -438.59864 0 1137800 -438.59866 -438.59866 -1.005234 -2.234317 -0.81445915 0.033074133 -438.59866 0 1137900 -438.59866 -438.59866 -0.018361297 -0.24944063 0.092610279 0.10174646 -438.59866 0 1138000 -438.59866 -438.59866 0.039626438 -0.074706391 0.14096919 0.052616518 -438.59866 0 1138100 -438.59866 -438.59866 0.0035492023 0.0063170442 0.0043330669 -2.5042769e-06 -438.59866 0 1138133 -438.59866 -438.59866 -0.0025729269 -0.0071345617 -0.0051172739 0.0045330549 -438.59866 0 Loop time of 0.31238 on 1 procs for 598 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 = -438.595616536 -438.598664615 -438.598664615 Force two-norm initial, final = 1.10173 1.24289e-05 Force max component initial, final = 0.919086 8.7823e-06 Final line search alpha, max atom move = 1 8.7823e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22282 | 0.22282 | 0.22282 | 0.0 | 71.33 Neigh | 0.04013 | 0.04013 | 0.04013 | 0.0 | 12.85 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 4.50 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.05 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.17 Other | | 0.0347 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1138133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138133 -438.69933 -438.69933 18.31471 739.84698 -7.819977 -677.08288 -438.69933 0 1138200 -438.70206 -438.70206 17.85489 33.889685 76.282684 -56.6077 -438.70206 0 1138300 -438.70214 -438.70214 -0.33159473 -0.25655812 0.61203898 -1.3502651 -438.70214 0 1138400 -438.70215 -438.70215 -0.14032879 -0.31830524 -0.2116111 0.10892997 -438.70215 0 1138500 -438.70215 -438.70215 -0.49772096 -0.87376959 -0.37080045 -0.24859283 -438.70215 0 1138600 -438.70215 -438.70215 -0.042264205 -0.026511785 -0.050121396 -0.050159433 -438.70215 0 1138625 -438.70215 -438.70215 0.031936321 0.033617104 0.022232645 0.039959216 -438.70215 0 Loop time of 0.256782 on 1 procs for 492 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 = -438.699329911 -438.702148273 -438.702148273 Force two-norm initial, final = 1.24797 7.02857e-05 Force max component initial, final = 0.911171 4.92374e-05 Final line search alpha, max atom move = 1 4.92374e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17975 | 0.17975 | 0.17975 | 0.0 | 70.00 Neigh | 0.038171 | 0.038171 | 0.038171 | 0.0 | 14.87 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 4.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.05 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.16 Other | | 0.02694 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 150 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 : 1138625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138625 -438.8171 -438.8171 171.46283 1048.0787 17.365235 -551.05548 -438.8171 0 1138700 -438.81935 -438.81935 1.3273674 -4.1622305 -24.280993 32.425325 -438.81935 0 1138800 -438.81944 -438.81944 -1.5955768 -2.0005244 -0.36742807 -2.4187779 -438.81944 0 1138900 -438.81944 -438.81944 -0.045682034 -0.25109795 -0.17739953 0.29145138 -438.81944 0 1139000 -438.81944 -438.81944 -0.075932419 -0.011898914 -0.09802316 -0.11787518 -438.81944 0 1139100 -438.81944 -438.81944 -0.20782315 0.076933048 -0.60468494 -0.095717551 -438.81944 0 1139200 -438.81944 -438.81944 -0.065983895 -0.10504003 -0.036992116 -0.055919542 -438.81944 0 1139300 -438.81944 -438.81944 -0.18313615 -0.045778101 -0.12435505 -0.37927531 -438.81944 0 1139400 -438.81944 -438.81944 0.001749873 0.002674419 0.0019126609 0.00066253916 -438.81944 0 1139500 -438.81944 -438.81944 2.0405791e-06 9.663887e-06 -5.1179645e-06 1.575815e-06 -438.81944 0 1139600 -438.81944 -438.81944 -1.5141089e-08 -3.0560233e-08 5.4165298e-08 -6.9028332e-08 -438.81944 0 1139700 -438.81944 -438.81944 -8.1614327e-10 -2.6570878e-09 -2.3450032e-09 2.5536612e-09 -438.81944 0 1139762 -438.81944 -438.81944 -7.3779671e-10 -1.2184563e-09 -2.889838e-10 -7.0595008e-10 -438.81944 0 Loop time of 0.518675 on 1 procs for 1137 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 = -438.817103164 -438.819438852 -438.819438852 Force two-norm initial, final = 1.46486 3.29045e-12 Force max component initial, final = 1.29074 1.49911e-12 Final line search alpha, max atom move = 1 1.49911e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4076 | 0.4076 | 0.4076 | 0.0 | 78.58 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 5.00 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 4.53 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.05 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.19 Other | | 0.06045 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 113 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 : 1139762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139762 -438.93549 -438.93549 203.38182 1099.7781 -4.1723546 -485.46027 -438.93549 0 1139800 -438.93746 -438.93746 9.7825168 29.609836 67.673606 -67.935892 -438.93746 0 1139900 -438.93759 -438.93759 5.5233166 4.5235471 10.66954 1.3768624 -438.93759 0 1140000 -438.9376 -438.9376 0.1767879 0.1694418 0.21934384 0.14157807 -438.9376 0 1140100 -438.9376 -438.9376 -0.29400075 -0.28773476 -0.27079799 -0.3234695 -438.9376 0 1140200 -438.9376 -438.9376 0.04360048 0.039588309 0.041127458 0.050085672 -438.9376 0 1140300 -438.9376 -438.9376 0.11475449 0.13311405 0.13159594 0.079553492 -438.9376 0 1140400 -438.9376 -438.9376 0.0046866118 -0.0028987099 0.024946008 -0.0079874627 -438.9376 0 1140500 -438.9376 -438.9376 0.0024236265 0.0016381681 -0.000820456 0.0064531675 -438.9376 0 1140600 -438.9376 -438.9376 7.8907005e-06 6.5797571e-05 -2.0902251e-05 -2.1223218e-05 -438.9376 0 1140700 -438.9376 -438.9376 -5.4401639e-08 5.9025247e-08 -6.1921165e-08 -1.60309e-07 -438.9376 0 1140800 -438.9376 -438.9376 1.622323e-09 -7.9662517e-10 3.0235085e-09 2.6400858e-09 -438.9376 0 1140900 -438.9376 -438.9376 5.0473121e-09 8.0416803e-09 2.9163582e-09 4.1838978e-09 -438.9376 0 1140916 -438.9376 -438.9376 -6.3384881e-10 9.6181998e-10 -4.7812355e-09 1.9178691e-09 -438.9376 0 Loop time of 0.591851 on 1 procs for 1154 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 = -438.935490265 -438.937595429 -438.937595429 Force two-norm initial, final = 1.4851 7.12462e-12 Force max component initial, final = 1.35452 5.89187e-12 Final line search alpha, max atom move = 1 5.89187e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45837 | 0.45837 | 0.45837 | 0.0 | 77.45 Neigh | 0.033539 | 0.033539 | 0.033539 | 0.0 | 5.67 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 4.54 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.06 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.20 Other | | 0.07156 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1140916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140916 -439.03762 -439.03762 -102.04762 432.81632 -67.432001 -671.52719 -439.03762 0 1141000 -439.04124 -439.04124 -5.2147102 -4.6698932 0.39020118 -11.364438 -439.04124 0 1141100 -439.04132 -439.04132 3.3352458 2.3199021 5.2532059 2.4326294 -439.04132 0 1141200 -439.04133 -439.04133 -0.073085335 -0.045360114 -0.11728407 -0.056611821 -439.04133 0 1141300 -439.04133 -439.04133 0.0053864058 0.029608135 0.0029070435 -0.016355962 -439.04133 0 1141400 -439.04133 -439.04133 -0.0032953781 -0.0082547252 0.0057396929 -0.007371102 -439.04133 0 1141500 -439.04133 -439.04133 -0.0065942784 0.0071781087 -0.02158398 -0.005376964 -439.04133 0 1141594 -439.04133 -439.04133 -9.7996947e-05 0.00027808998 -0.00016112527 -0.00041095555 -439.04133 0 Loop time of 0.338126 on 1 procs for 678 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 = -439.0376238 -439.041329078 -439.041329078 Force two-norm initial, final = 1.00654 8.38343e-07 Force max component initial, final = 0.827175 5.06443e-07 Final line search alpha, max atom move = 1 5.06443e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.246 | 0.246 | 0.246 | 0.0 | 72.75 Neigh | 0.039646 | 0.039646 | 0.039646 | 0.0 | 11.73 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 4.40 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.16 Other | | 0.03693 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 155 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 : 1141594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141594 -439.12257 -439.12257 -608.23761 -708.18173 -90.205467 -1026.3256 -439.12257 0 1141600 -439.12557 -439.12557 -313.12527 -691.48334 -572.87248 324.98001 -439.12557 0 1141700 -439.13165 -439.13165 -14.023181 -23.710495 -43.67081 25.311761 -439.13165 0 1141800 -439.13171 -439.13171 37.024571 52.033743 37.637718 21.402252 -439.13171 0 1141900 -439.13173 -439.13173 -12.077939 -9.6076266 -0.29944359 -26.326746 -439.13173 0 1142000 -439.13174 -439.13174 -1.5636661 -7.1232704 1.965528 0.46674409 -439.13174 0 1142100 -439.13175 -439.13175 -0.54581386 -0.5306673 -0.96742575 -0.13934852 -439.13175 0 1142200 -439.13175 -439.13175 -0.075112574 0.031008495 -0.056835568 -0.19951065 -439.13175 0 1142300 -439.13175 -439.13175 0.00051703073 0.00062230857 0.0018033103 -0.0008745267 -439.13175 0 1142400 -439.13175 -439.13175 4.1442784e-06 -3.3549795e-05 -3.6475703e-05 8.2458333e-05 -439.13175 0 1142499 -439.13175 -439.13175 -1.347966e-05 4.3049232e-06 -1.6370302e-05 -2.83736e-05 -439.13175 0 Loop time of 0.464715 on 1 procs for 905 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 = -439.12256531 -439.131746463 -439.131746463 Force two-norm initial, final = 1.5739 4.12661e-08 Force max component initial, final = 1.2641 3.49486e-08 Final line search alpha, max atom move = 1 3.49486e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33274 | 0.33274 | 0.33274 | 0.0 | 71.60 Neigh | 0.061547 | 0.061547 | 0.061547 | 0.0 | 13.24 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 4.27 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.04 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.16 Other | | 0.04963 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 254 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 : 1142499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142499 -439.20356 -439.20356 -910.57605 -1467.6921 -45.518037 -1218.518 -439.20356 0 1142500 -439.20416 -439.20416 239.64889 -253.4048 928.9463 43.405158 -439.20416 0 1142600 -439.21669 -439.21669 -39.924525 -41.646322 -19.159222 -58.968031 -439.21669 0 1142700 -439.21688 -439.21688 -3.4626955 -3.0985117 -4.3516687 -2.9379061 -439.21688 0 1142800 -439.21688 -439.21688 0.50517179 1.4082829 0.089037524 0.018194995 -439.21688 0 1142900 -439.21688 -439.21688 0.03654731 -0.32080624 -0.1151504 0.54559857 -439.21688 0 1142988 -439.21688 -439.21688 -0.00052014922 -0.0039977908 -4.9816261e-05 0.0024871594 -439.21688 0 Loop time of 0.253144 on 1 procs for 489 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 = -439.203560101 -439.216877996 -439.216877996 Force two-norm initial, final = 2.38176 8.95002e-06 Force max component initial, final = 1.80695 4.92327e-06 Final line search alpha, max atom move = 1 4.92327e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18487 | 0.18487 | 0.18487 | 0.0 | 73.03 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 11.56 Comm | 0.010556 | 0.010556 | 0.010556 | 0.0 | 4.17 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.19 Other | | 0.02785 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1142988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142988 -439.27879 -439.27879 -816.79566 -1433.4217 49.15677 -1066.1221 -439.27879 0 1143000 -439.28725 -439.28725 30.592971 58.9053 169.8815 -137.00789 -439.28725 0 1143100 -439.28924 -439.28924 -58.359015 -86.166063 -54.142666 -34.768316 -439.28924 0 1143200 -439.28936 -439.28936 -20.753601 -18.795864 -35.698317 -7.7666219 -439.28936 0 1143300 -439.28937 -439.28937 1.4711657 7.6361083 -1.7855548 -1.4370563 -439.28937 0 1143400 -439.28938 -439.28938 0.072569583 0.069370749 -0.030686506 0.17902451 -439.28938 0 1143500 -439.28938 -439.28938 -0.047254626 -0.051862461 -0.01955796 -0.070343457 -439.28938 0 1143600 -439.28938 -439.28938 -0.0035417101 -0.015902789 0.010072482 -0.004794823 -439.28938 0 1143700 -439.28938 -439.28938 0.00071045488 0.025226915 -0.0095633959 -0.013532155 -439.28938 0 1143800 -439.28938 -439.28938 1.0362636e-05 1.2609867e-05 8.4777829e-05 -6.6299786e-05 -439.28938 0 1143900 -439.28938 -439.28938 1.4298468e-06 1.6639868e-06 1.1577585e-06 1.4677952e-06 -439.28938 0 1144000 -439.28938 -439.28938 5.1562937e-09 -7.5113092e-09 8.910434e-09 1.4069756e-08 -439.28938 0 1144035 -439.28938 -439.28938 -2.7409657e-09 1.5162097e-09 -3.785536e-09 -5.9535708e-09 -439.28938 0 Loop time of 0.508838 on 1 procs for 1047 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 = -439.278786295 -439.289376894 -439.289376894 Force two-norm initial, final = 2.22715 1.21895e-11 Force max component initial, final = 1.76371 7.32412e-12 Final line search alpha, max atom move = 1 7.32412e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38897 | 0.38897 | 0.38897 | 0.0 | 76.44 Neigh | 0.036694 | 0.036694 | 0.036694 | 0.0 | 7.21 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 4.07 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.05 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.18 Other | | 0.06128 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 154 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 : 1144035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144035 -439.33061 -439.33061 -522.39911 -1066.258 181.50867 -682.44802 -439.33061 0 1144100 -439.33553 -439.33553 9.1897013 8.7853914 12.281536 6.5021761 -439.33553 0 1144200 -439.33566 -439.33566 2.0812877 -1.3857366 2.2993655 5.3302343 -439.33566 0 1144300 -439.33567 -439.33567 2.138504 3.4659881 2.1087076 0.8408163 -439.33567 0 1144400 -439.33568 -439.33568 -1.6985531 -1.7591461 -8.5928355 5.2563223 -439.33568 0 1144500 -439.33568 -439.33568 0.11996009 0.097602059 0.34962327 -0.087345056 -439.33568 0 1144600 -439.33568 -439.33568 0.01153829 0.017986036 0.01424865 0.0023801857 -439.33568 0 1144700 -439.33568 -439.33568 0.0023991107 0.0087007533 -0.0034581572 0.001954736 -439.33568 0 1144800 -439.33568 -439.33568 -5.1799543e-06 -2.5000263e-06 -8.4401119e-06 -4.5997247e-06 -439.33568 0 1144900 -439.33568 -439.33568 -1.0849506e-10 -6.752377e-09 7.5177889e-10 5.6751129e-09 -439.33568 0 1145000 -439.33568 -439.33568 -6.2309628e-10 -1.3375703e-09 -5.5610555e-10 2.4387033e-11 -439.33568 0 1145050 -439.33568 -439.33568 -3.5251498e-10 -7.5668444e-10 -8.4957597e-10 5.4871547e-10 -439.33568 0 Loop time of 0.479435 on 1 procs for 1015 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 = -439.330608534 -439.335677372 -439.335677372 Force two-norm initial, final = 1.5911 2.41692e-12 Force max component initial, final = 1.31131 1.04376e-12 Final line search alpha, max atom move = 1 1.04376e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35647 | 0.35647 | 0.35647 | 0.0 | 74.35 Neigh | 0.043843 | 0.043843 | 0.043843 | 0.0 | 9.14 Comm | 0.021345 | 0.021345 | 0.021345 | 0.0 | 4.45 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.04 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.19 Other | | 0.05666 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 172 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 : 1145050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145050 -439.34977 -439.34977 -120.02005 -571.86282 348.76903 -136.96636 -439.34977 0 1145100 -439.35124 -439.35124 14.556944 -11.469635 13.507474 41.632992 -439.35124 0 1145200 -439.35129 -439.35129 0.12574761 0.20903444 0.35273902 -0.18453062 -439.35129 0 1145300 -439.3513 -439.3513 -2.6244278 -7.6725042 10.357807 -10.558586 -439.3513 0 1145400 -439.3513 -439.3513 -0.46275555 -0.33338839 -1.1667754 0.11189717 -439.3513 0 1145500 -439.3513 -439.3513 0.12239085 0.12728277 0.11419543 0.12569435 -439.3513 0 1145600 -439.3513 -439.3513 -0.019471374 0.0039043158 0.0036731629 -0.0659916 -439.3513 0 1145700 -439.3513 -439.3513 0.00014058927 0.00015042914 0.00013983016 0.00013150852 -439.3513 0 1145716 -439.3513 -439.3513 0.00017265945 0.00023734109 0.00021140218 6.9235088e-05 -439.3513 0 Loop time of 0.318595 on 1 procs for 666 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 = -439.349767237 -439.351304946 -439.351304946 Force two-norm initial, final = 0.850556 4.01863e-07 Force max component initial, final = 0.703084 2.9197e-07 Final line search alpha, max atom move = 1 2.9197e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24096 | 0.24096 | 0.24096 | 0.0 | 75.63 Neigh | 0.024868 | 0.024868 | 0.024868 | 0.0 | 7.81 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 4.26 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.05 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.20 Other | | 0.03841 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1145716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145716 -439.33804 -439.33804 241.27637 -138.86745 513.38361 349.31295 -439.33804 0 1145800 -439.33941 -439.33941 -31.064197 -12.732593 -56.442428 -24.017571 -439.33941 0 1145900 -439.33943 -439.33943 -3.8633515 -5.6646077 -8.9021786 2.976732 -439.33943 0 1146000 -439.33944 -439.33944 -0.79725197 -1.1938097 0.60195396 -1.7999002 -439.33944 0 1146100 -439.33944 -439.33944 0.28137971 -0.32402793 0.92151512 0.24665196 -439.33944 0 1146162 -439.33944 -439.33944 -0.066098557 -0.068433567 -0.059209183 -0.070652921 -439.33944 0 Loop time of 0.217694 on 1 procs for 446 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 = -439.338035098 -439.339440096 -439.339440096 Force two-norm initial, final = 0.79512 0.000173084 Force max component initial, final = 0.631147 8.68602e-05 Final line search alpha, max atom move = 1 8.68602e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1568 | 0.1568 | 0.1568 | 0.0 | 72.03 Neigh | 0.028932 | 0.028932 | 0.028932 | 0.0 | 13.29 Comm | 0.0090585 | 0.0090585 | 0.0090585 | 0.0 | 4.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.16 Other | | 0.02247 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1146162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146162 -439.3039 -439.3039 425.36154 68.433944 623.06961 584.58106 -439.3039 0 1146200 -439.30634 -439.30634 -157.51492 -142.72376 -161.33006 -168.49094 -439.30634 0 1146300 -439.30647 -439.30647 1.6559485 9.947739 -10.03828 5.0583865 -439.30647 0 1146400 -439.30647 -439.30647 -0.014040706 0.11202929 0.087813667 -0.24196507 -439.30647 0 1146500 -439.30647 -439.30647 -0.33932063 -1.3032235 -0.068282884 0.35354449 -439.30647 0 1146562 -439.30647 -439.30647 -0.078003825 -0.082447802 -0.043393441 -0.10817023 -439.30647 0 Loop time of 0.228896 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 = -439.303900919 -439.306472252 -439.306472252 Force two-norm initial, final = 1.07272 0.000191485 Force max component initial, final = 0.766091 0.000133007 Final line search alpha, max atom move = 1 0.000133007 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16226 | 0.16226 | 0.16226 | 0.0 | 70.89 Neigh | 0.031971 | 0.031971 | 0.031971 | 0.0 | 13.97 Comm | 0.0097833 | 0.0097833 | 0.0097833 | 0.0 | 4.27 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.16 Other | | 0.02443 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1146562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146562 -439.25396 -439.25396 519.07246 145.56732 709.12269 702.52736 -439.25396 0 1146600 -439.25718 -439.25718 18.541753 53.791675 23.767422 -21.933837 -439.25718 0 1146700 -439.25733 -439.25733 3.489741 3.9375144 2.9790521 3.5526565 -439.25733 0 1146800 -439.25734 -439.25734 -0.24626762 -0.53332651 -0.45140105 0.2459247 -439.25734 0 1146900 -439.25734 -439.25734 -0.0052553651 -0.1258232 0.28949972 -0.17944261 -439.25734 0 1147000 -439.25734 -439.25734 3.0318319e-05 0.00026276326 0.00018430961 -0.00035611792 -439.25734 0 1147100 -439.25734 -439.25734 9.1278474e-10 4.7399048e-07 4.9550869e-07 -9.6676082e-07 -439.25734 0 1147200 -439.25734 -439.25734 -2.6797321e-08 1.2155019e-08 -2.6028883e-08 -6.6518099e-08 -439.25734 0 1147300 -439.25734 -439.25734 -5.2693404e-09 -1.5355178e-10 -3.4720863e-09 -1.2182383e-08 -439.25734 0 1147339 -439.25734 -439.25734 -3.0244585e-09 -1.1472859e-08 -1.2909501e-09 3.690434e-09 -439.25734 0 Loop time of 0.368436 on 1 procs for 777 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 = -439.253962057 -439.257337032 -439.257337032 Force two-norm initial, final = 1.26135 1.50189e-11 Force max component initial, final = 0.872092 1.41173e-11 Final line search alpha, max atom move = 1 1.41173e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28607 | 0.28607 | 0.28607 | 0.0 | 77.64 Neigh | 0.025934 | 0.025934 | 0.025934 | 0.0 | 7.04 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 3.84 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.05 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.18 Other | | 0.04144 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1147339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147339 -439.19366 -439.19366 547.42997 162.8522 745.02209 734.41561 -439.19366 0 1147400 -439.19716 -439.19716 -37.585774 -30.048206 -3.8513239 -78.857792 -439.19716 0 1147500 -439.19729 -439.19729 13.976719 7.5292618 20.823993 13.576902 -439.19729 0 1147600 -439.1973 -439.1973 1.0280156 0.94329616 1.6835356 0.45721511 -439.1973 0 1147700 -439.1973 -439.1973 -0.61008082 -0.60560908 -0.051944014 -1.1726894 -439.1973 0 1147800 -439.1973 -439.1973 -0.026383743 -0.0029702336 0.048142749 -0.12432374 -439.1973 0 1147900 -439.1973 -439.1973 -0.0097130286 -0.013480278 -0.025492757 0.0098339488 -439.1973 0 1148000 -439.1973 -439.1973 -0.059787376 -0.033123432 -0.087174899 -0.059063795 -439.1973 0 1148100 -439.1973 -439.1973 -0.00011617144 -0.00057801262 -0.0010489674 0.0012784657 -439.1973 0 1148200 -439.1973 -439.1973 -7.2775159e-05 -9.1881518e-05 -0.0001102493 -1.6194661e-05 -439.1973 0 1148300 -439.1973 -439.1973 -8.8027155e-09 9.3311798e-08 -8.1525827e-08 -3.8194117e-08 -439.1973 0 1148400 -439.1973 -439.1973 6.096806e-09 2.4122906e-09 9.5236713e-09 6.3544561e-09 -439.1973 0 1148425 -439.1973 -439.1973 -2.8377489e-09 -8.0149035e-09 -1.9781077e-09 1.4797644e-09 -439.1973 0 Loop time of 0.475102 on 1 procs for 1086 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 = -439.193658065 -439.197300655 -439.197300655 Force two-norm initial, final = 1.32274 1.13782e-11 Force max component initial, final = 0.916499 9.86518e-12 Final line search alpha, max atom move = 1 9.86518e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36411 | 0.36411 | 0.36411 | 0.0 | 76.64 Neigh | 0.034542 | 0.034542 | 0.034542 | 0.0 | 7.27 Comm | 0.019283 | 0.019283 | 0.019283 | 0.0 | 4.06 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.05 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.18 Other | | 0.05608 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1148425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148425 -439.13193 -439.13193 491.59812 105.02354 694.07595 675.69486 -439.13193 0 1148500 -439.13506 -439.13506 -2.1322935 -39.37777 -2.4819041 35.462794 -439.13506 0 1148600 -439.13512 -439.13512 -6.3781921 -5.9369183 -2.0502016 -11.147456 -439.13512 0 1148700 -439.13512 -439.13512 -0.82246169 -1.2620295 -0.27801125 -0.92734434 -439.13512 0 1148800 -439.13512 -439.13512 -0.0027814667 0.0036040937 -0.0080439915 -0.0039045025 -439.13512 0 1148900 -439.13512 -439.13512 1.7389994e-05 -5.4514639e-05 9.9781012e-05 6.9036091e-06 -439.13512 0 1149000 -439.13512 -439.13512 1.2394852e-05 6.162735e-06 -1.7663554e-05 4.8685375e-05 -439.13512 0 1149100 -439.13512 -439.13512 -8.1060398e-08 -3.5549743e-07 5.1369688e-07 -4.0138064e-07 -439.13512 0 1149200 -439.13512 -439.13512 5.3467512e-08 3.1466541e-08 6.4182746e-08 6.4753251e-08 -439.13512 0 1149300 -439.13512 -439.13512 1.2579424e-08 9.0589807e-09 7.4084706e-09 2.1270821e-08 -439.13512 0 1149380 -439.13512 -439.13512 9.8189417e-09 2.0679891e-08 1.0605472e-08 -1.8285377e-09 -439.13512 0 Loop time of 0.437883 on 1 procs for 955 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 = -439.131931405 -439.135124723 -439.135124723 Force two-norm initial, final = 1.21648 3.14889e-11 Force max component initial, final = 0.854098 2.54618e-11 Final line search alpha, max atom move = 1 2.54618e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33468 | 0.33468 | 0.33468 | 0.0 | 76.43 Neigh | 0.031046 | 0.031046 | 0.031046 | 0.0 | 7.09 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 4.17 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.04 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.18 Other | | 0.05293 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 132 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 : 1149380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149380 -439.08036 -439.08036 386.47493 31.828311 576.3165 551.27997 -439.08036 0 1149400 -439.08228 -439.08228 -71.153716 -72.874078 -68.721227 -71.865844 -439.08228 0 1149500 -439.08252 -439.08252 -14.355969 0.11250133 -18.477724 -24.702684 -439.08252 0 1149600 -439.08254 -439.08254 1.5840421 6.5870432 1.0577818 -2.8926985 -439.08254 0 1149700 -439.08254 -439.08254 -0.12547575 -0.33185137 -0.12679921 0.082223345 -439.08254 0 1149800 -439.08254 -439.08254 0.022384407 0.022614015 0.028340293 0.016198911 -439.08254 0 1149900 -439.08254 -439.08254 0.0075286268 0.0079800819 0.0064394425 0.0081663561 -439.08254 0 1150000 -439.08254 -439.08254 0.010644556 0.012713999 0.0038534141 0.015366257 -439.08254 0 1150100 -439.08254 -439.08254 0.00081154177 0.0016011595 -0.0020544078 0.0028878736 -439.08254 0 1150200 -439.08254 -439.08254 -2.5727324e-05 -0.0024166826 0.0028408416 -0.00050134097 -439.08254 0 1150300 -439.08254 -439.08254 -3.3986257e-05 -3.8054082e-05 -2.5916672e-05 -3.7988018e-05 -439.08254 0 1150400 -439.08254 -439.08254 -1.7104672e-08 -3.2081786e-08 3.3832626e-07 -3.5755849e-07 -439.08254 0 1150500 -439.08254 -439.08254 7.6879879e-08 4.4877032e-08 1.1448686e-07 7.127575e-08 -439.08254 0 1150600 -439.08254 -439.08254 -3.0203677e-09 1.1725105e-08 -1.1853927e-08 -8.932282e-09 -439.08254 0 1150624 -439.08254 -439.08254 -8.972426e-09 -9.7719523e-09 -8.8092561e-09 -8.3360695e-09 -439.08254 0 Loop time of 0.514668 on 1 procs for 1244 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 = -439.080356576 -439.082541025 -439.082541025 Force two-norm initial, final = 0.995459 1.92849e-11 Force max component initial, final = 0.709413 1.20346e-11 Final line search alpha, max atom move = 1 1.20346e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39959 | 0.39959 | 0.39959 | 0.0 | 77.64 Neigh | 0.029998 | 0.029998 | 0.029998 | 0.0 | 5.83 Comm | 0.021317 | 0.021317 | 0.021317 | 0.0 | 4.14 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.05 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.21 Other | | 0.06242 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 130 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 : 1150624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150624 -439.04688 -439.04688 276.05287 10.218682 412.99237 404.94757 -439.04688 0 1150700 -439.04802 -439.04802 4.6853983 5.3738503 -0.76236163 9.4447063 -439.04802 0 1150800 -439.04805 -439.04805 1.0821778 1.1457998 1.4145761 0.68615761 -439.04805 0 1150900 -439.04805 -439.04805 -1.9757631 -3.2227983 -1.1127473 -1.5917437 -439.04805 0 1151000 -439.04805 -439.04805 0.00029682539 0.0060449334 -0.0079474446 0.0027929874 -439.04805 0 1151100 -439.04805 -439.04805 4.361562e-05 3.7661096e-05 7.1777452e-05 2.1408314e-05 -439.04805 0 1151200 -439.04805 -439.04805 -4.590403e-09 1.7562388e-07 2.3760785e-07 -4.2700293e-07 -439.04805 0 1151300 -439.04805 -439.04805 -6.5280841e-09 -2.0667088e-09 -9.2971018e-09 -8.2204417e-09 -439.04805 0 1151400 -439.04805 -439.04805 -6.4578086e-09 -2.6717573e-09 -1.4840839e-08 -1.8608298e-09 -439.04805 0 1151414 -439.04805 -439.04805 -1.5940036e-09 -2.0324697e-09 4.645851e-11 -2.7959995e-09 -439.04805 0 Loop time of 0.33735 on 1 procs for 790 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 = -439.046883954 -439.048049058 -439.048049058 Force two-norm initial, final = 0.721029 6.66015e-12 Force max component initial, final = 0.50851 3.4429e-12 Final line search alpha, max atom move = 1 3.4429e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25365 | 0.25365 | 0.25365 | 0.0 | 75.19 Neigh | 0.029156 | 0.029156 | 0.029156 | 0.0 | 8.64 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 4.22 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.05 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.19 Other | | 0.03947 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 122 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 : 1151414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151414 -439.03171 -439.03171 166.57333 19.74028 221.79763 258.18207 -439.03171 0 1151500 -439.03211 -439.03211 9.8002296 5.758293 14.177794 9.4646023 -439.03211 0 1151600 -439.03212 -439.03212 -0.24717976 -0.37751082 -0.2049785 -0.15904995 -439.03212 0 1151700 -439.03212 -439.03212 0.16369358 0.20337162 0.10278841 0.18492072 -439.03212 0 1151800 -439.03212 -439.03212 -0.0083673796 0.060019673 -0.029123084 -0.055998729 -439.03212 0 1151900 -439.03212 -439.03212 -0.00027098236 0.0017538319 -0.00065524938 -0.0019115296 -439.03212 0 1152000 -439.03212 -439.03212 -0.000209569 -0.00035625753 -0.00014338114 -0.00012906832 -439.03212 0 1152100 -439.03212 -439.03212 -1.275367e-05 -8.4703882e-05 2.9401839e-06 4.3502689e-05 -439.03212 0 1152200 -439.03212 -439.03212 6.0847226e-08 -2.1662964e-08 -1.1128201e-07 3.1548665e-07 -439.03212 0 1152300 -439.03212 -439.03212 4.4698506e-09 -1.7878047e-08 7.5406275e-09 2.3746972e-08 -439.03212 0 1152335 -439.03212 -439.03212 -1.3571519e-09 -2.1746191e-09 -1.166118e-09 -7.307185e-10 -439.03212 0 Loop time of 0.376908 on 1 procs for 921 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 = -439.031708085 -439.032117976 -439.032117976 Force two-norm initial, final = 0.424898 3.92964e-12 Force max component initial, final = 0.317959 2.6786e-12 Final line search alpha, max atom move = 1 2.6786e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29219 | 0.29219 | 0.29219 | 0.0 | 77.52 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 5.19 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 4.18 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.05 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.20 Other | | 0.04844 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1152335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152335 -439.03018 -439.03018 44.44714 5.8223435 23.509672 104.00941 -439.03018 0 1152400 -439.03028 -439.03028 -1.578975 -1.7026661 -1.9790505 -1.0552085 -439.03028 0 1152500 -439.03028 -439.03028 -0.018977837 -0.35673234 0.78503371 -0.48523488 -439.03028 0 1152600 -439.03029 -439.03029 0.034039381 0.075533887 -0.014672341 0.041256599 -439.03029 0 1152657 -439.03029 -439.03029 -0.10770702 -0.11388313 -0.05555322 -0.1536847 -439.03029 0 Loop time of 0.151606 on 1 procs for 322 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 = -439.030180448 -439.030286175 -439.030286175 Force two-norm initial, final = 0.13573 0.000247895 Force max component initial, final = 0.128105 0.000189282 Final line search alpha, max atom move = 1 0.000189282 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11188 | 0.11188 | 0.11188 | 0.0 | 73.79 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 9.86 Comm | 0.0065303 | 0.0065303 | 0.0065303 | 0.0 | 4.31 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.05 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.21 Other | | 0.01787 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 62 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 : 1152657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152657 -439.04181 -439.04181 -74.394502 -9.8612739 -168.02813 -45.294102 -439.04181 0 1152700 -439.04192 -439.04192 2.7811164 13.03411 1.7223747 -6.4131356 -439.04192 0 1152800 -439.04192 -439.04192 2.9724227 2.4188041 1.259175 5.239289 -439.04192 0 1152900 -439.04192 -439.04192 0.064128356 -0.061729681 0.11781503 0.13629972 -439.04192 0 1153000 -439.04192 -439.04192 0.0027497159 0.0048722924 0.0011672768 0.0022095785 -439.04192 0 1153051 -439.04192 -439.04192 0.0019796424 -0.0015894629 0.0040426644 0.0034857256 -439.04192 0 Loop time of 0.167289 on 1 procs for 394 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 = -439.04180821 -439.04192405 -439.04192405 Force two-norm initial, final = 0.218009 7.98761e-06 Force max component initial, final = 0.20696 4.97971e-06 Final line search alpha, max atom move = 1 4.97971e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12771 | 0.12771 | 0.12771 | 0.0 | 76.34 Neigh | 0.012074 | 0.012074 | 0.012074 | 0.0 | 7.22 Comm | 0.0070839 | 0.0070839 | 0.0070839 | 0.0 | 4.23 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.19 Other | | 0.02002 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 50 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 : 1153051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153051 -439.07009 -439.07009 -195.0366 -22.652902 -365.01673 -197.44016 -439.07009 0 1153100 -439.07068 -439.07068 -0.69389612 2.4864005 -5.2483592 0.68027032 -439.07068 0 1153200 -439.07069 -439.07069 1.243008 1.4465405 2.0956299 0.1868537 -439.07069 0 1153300 -439.07069 -439.07069 -0.025655072 -0.0026177991 -0.0085887316 -0.065758686 -439.07069 0 1153400 -439.07069 -439.07069 -0.0098925128 -0.0097075802 -0.01931685 -0.0006531087 -439.07069 0 1153500 -439.07069 -439.07069 -0.0039050658 -0.0045465471 -0.0029836636 -0.0041849865 -439.07069 0 1153600 -439.07069 -439.07069 1.9746642e-06 1.1679397e-05 -1.1910548e-05 6.1551436e-06 -439.07069 0 1153682 -439.07069 -439.07069 1.4561842e-07 1.7453555e-06 -1.5456697e-07 -1.1539333e-06 -439.07069 0 Loop time of 0.261464 on 1 procs for 631 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 = -439.070089496 -439.070693797 -439.070693797 Force two-norm initial, final = 0.518946 6.00105e-09 Force max component initial, final = 0.449562 2.14903e-09 Final line search alpha, max atom move = 1 2.14903e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20409 | 0.20409 | 0.20409 | 0.0 | 78.05 Neigh | 0.014412 | 0.014412 | 0.014412 | 0.0 | 5.51 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 4.14 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.05 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.20 Other | | 0.0315 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 58 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 : 1153682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153682 -439.11538 -439.11538 -333.68697 -78.445116 -559.11349 -363.5023 -439.11538 0 1153700 -439.11651 -439.11651 -9.9044357 -27.762271 -33.525336 31.5743 -439.11651 0 1153800 -439.11685 -439.11685 -2.7998918 -1.3926308 1.0077905 -8.0148352 -439.11685 0 1153900 -439.11686 -439.11686 2.3902195 2.1879373 1.8280235 3.1546977 -439.11686 0 1154000 -439.11686 -439.11686 -0.35291519 -0.48123601 -0.72746885 0.14995929 -439.11686 0 1154100 -439.11686 -439.11686 -0.0005102085 -0.00039648816 -0.00085667052 -0.00027746683 -439.11686 0 1154200 -439.11686 -439.11686 -2.7316149e-05 -2.2062865e-05 -2.8414484e-05 -3.1471097e-05 -439.11686 0 1154300 -439.11686 -439.11686 4.3666759e-08 -3.9554338e-07 1.9294966e-07 3.3359399e-07 -439.11686 0 1154400 -439.11686 -439.11686 -1.2750143e-09 -3.4816522e-09 -2.6455526e-09 2.302162e-09 -439.11686 0 1154500 -439.11686 -439.11686 -5.2584697e-09 -3.0609227e-09 -4.1183238e-09 -8.5961628e-09 -439.11686 0 1154550 -439.11686 -439.11686 -1.1362348e-09 -9.8384288e-10 -1.0790404e-09 -1.3458211e-09 -439.11686 0 Loop time of 0.3919 on 1 procs for 868 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 = -439.115381353 -439.116857153 -439.116857153 Force two-norm initial, final = 0.838292 2.78914e-12 Force max component initial, final = 0.688513 1.65693e-12 Final line search alpha, max atom move = 1 1.65693e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30404 | 0.30404 | 0.30404 | 0.0 | 77.58 Neigh | 0.023144 | 0.023144 | 0.023144 | 0.0 | 5.91 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 4.04 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.05 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.20 Other | | 0.0479 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1154550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154550 -439.17036 -439.17036 -462.21877 -176.75198 -702.34374 -507.56059 -439.17036 0 1154600 -439.17272 -439.17272 6.6502573 19.056584 -27.790926 28.685114 -439.17272 0 1154700 -439.17278 -439.17278 2.905264 2.2680248 3.4908607 2.9569067 -439.17278 0 1154800 -439.17278 -439.17278 -0.9873739 -0.67418857 0.94855378 -3.2364869 -439.17278 0 1154900 -439.17278 -439.17278 -0.21748118 -0.19613195 -0.15588716 -0.30042443 -439.17278 0 1154992 -439.17278 -439.17278 0.0014060073 0.0030671795 0.00093099827 0.00021984395 -439.17278 0 Loop time of 0.237095 on 1 procs for 442 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 = -439.170358013 -439.172778756 -439.172778756 Force two-norm initial, final = 1.1042 5.31278e-06 Force max component initial, final = 0.864693 3.77446e-06 Final line search alpha, max atom move = 1 3.77446e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17549 | 0.17549 | 0.17549 | 0.0 | 74.02 Neigh | 0.024572 | 0.024572 | 0.024572 | 0.0 | 10.36 Comm | 0.0099363 | 0.0099363 | 0.0099363 | 0.0 | 4.19 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.04 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.17 Other | | 0.02659 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 99 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 : 1154992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154992 -439.22428 -439.22428 -500.89089 -214.01672 -730.40422 -558.25172 -439.22428 0 1155000 -439.22624 -439.22624 -134.63672 -159.53195 -250.01453 5.6363189 -439.22624 0 1155100 -439.22697 -439.22697 -4.4332497 -4.6813454 -2.9430542 -5.6753496 -439.22697 0 1155200 -439.22698 -439.22698 3.5189598 3.4055766 -1.9471239 9.0984268 -439.22698 0 1155300 -439.22699 -439.22699 -0.99889692 -3.9490199 0.91436361 0.037965479 -439.22699 0 1155400 -439.22699 -439.22699 -0.025292068 -0.0165578 0.034418762 -0.093737167 -439.22699 0 1155500 -439.22699 -439.22699 0.0064333266 -0.017254336 -0.0045079038 0.041062219 -439.22699 0 1155600 -439.22699 -439.22699 -0.013923034 -0.033429273 -0.013363012 0.005023184 -439.22699 0 1155700 -439.22699 -439.22699 -0.046600796 -0.13201475 -0.043842389 0.036054752 -439.22699 0 1155800 -439.22699 -439.22699 -0.0012728113 -0.0011981665 -0.001139773 -0.0014804943 -439.22699 0 1155900 -439.22699 -439.22699 -0.00013526537 0.00015902848 -0.00012428183 -0.00044054277 -439.22699 0 1156000 -439.22699 -439.22699 -9.9238028e-07 9.8822863e-07 6.7477024e-07 -4.6401397e-06 -439.22699 0 1156092 -439.22699 -439.22699 -4.1070852e-09 -1.1380113e-07 2.2076365e-08 7.9403507e-08 -439.22699 0 Loop time of 0.497145 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 = -439.22427552 -439.226987214 -439.226987214 Force two-norm initial, final = 1.1787 2.56876e-10 Force max component initial, final = 0.898985 1.40004e-10 Final line search alpha, max atom move = 1 1.40004e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38805 | 0.38805 | 0.38805 | 0.0 | 78.06 Neigh | 0.029923 | 0.029923 | 0.029923 | 0.0 | 6.02 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 3.94 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.05 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.18 Other | | 0.05842 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 123 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 : 1156092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156092 -439.26855 -439.26855 -454.38796 -171.17175 -668.32057 -523.67155 -439.26855 0 1156100 -439.27015 -439.27015 -102.11911 -164.41977 -186.84979 44.912222 -439.27015 0 1156200 -439.27089 -439.27089 -3.0442691 -2.9883502 -1.3981581 -4.746299 -439.27089 0 1156300 -439.27091 -439.27091 -0.32342011 0.22138132 -1.0495463 -0.14209536 -439.27091 0 1156400 -439.27091 -439.27091 -0.15401233 -0.037606665 -0.027670524 -0.39675979 -439.27091 0 1156500 -439.27092 -439.27092 0.37521035 0.59845816 0.59302139 -0.065848503 -439.27092 0 1156600 -439.27092 -439.27092 0.042067642 0.073511456 0.059432849 -0.0067413794 -439.27092 0 1156700 -439.27092 -439.27092 0.0454459 0.077252485 0.053217948 0.0058672671 -439.27092 0 1156800 -439.27092 -439.27092 -0.22082339 -0.25758069 -0.27942938 -0.12546011 -439.27092 0 1156900 -439.27092 -439.27092 -0.0014495696 -0.0010911109 -0.0017704497 -0.0014871483 -439.27092 0 1157000 -439.27092 -439.27092 -1.061676e-07 -2.8152029e-06 -7.9490219e-07 3.2916023e-06 -439.27092 0 1157100 -439.27092 -439.27092 -1.4771018e-08 1.385609e-07 -2.2078675e-07 3.7912793e-08 -439.27092 0 1157130 -439.27092 -439.27092 3.1905295e-07 2.0411775e-07 3.7763811e-07 3.7540298e-07 -439.27092 0 Loop time of 0.47716 on 1 procs for 1038 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 = -439.268551351 -439.270915072 -439.270915072 Force two-norm initial, final = 1.08199 7.02861e-10 Force max component initial, final = 0.822338 4.64745e-10 Final line search alpha, max atom move = 1 4.64745e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37031 | 0.37031 | 0.37031 | 0.0 | 77.61 Neigh | 0.030685 | 0.030685 | 0.030685 | 0.0 | 6.43 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 4.04 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.06 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.19 Other | | 0.05572 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1157130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157130 -439.29813 -439.29813 -370.4949 -92.082208 -574.11313 -445.28936 -439.29813 0 1157200 -439.29985 -439.29985 -11.140592 2.9636451 -14.594031 -21.791389 -439.29985 0 1157300 -439.29987 -439.29987 1.3515286 1.0460785 2.3102992 0.69820815 -439.29987 0 1157400 -439.29987 -439.29987 0.075786175 0.80325975 -0.24381856 -0.33208267 -439.29987 0 1157500 -439.29987 -439.29987 -0.0012566823 0.16491965 -0.33088612 0.16219643 -439.29987 0 1157600 -439.29987 -439.29987 -0.0064142582 0.0025565388 -0.056318114 0.034518801 -439.29987 0 1157700 -439.29987 -439.29987 -0.000918435 -0.00031341381 -0.0011293593 -0.0013125319 -439.29987 0 1157790 -439.29987 -439.29987 -1.0905844e-06 -6.8274855e-06 -3.4361085e-07 3.8993432e-06 -439.29987 0 Loop time of 0.302428 on 1 procs for 660 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 = -439.298129101 -439.299873064 -439.299873064 Force two-norm initial, final = 0.914762 1.09327e-08 Force max component initial, final = 0.706245 8.3954e-09 Final line search alpha, max atom move = 1 8.3954e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22496 | 0.22496 | 0.22496 | 0.0 | 74.39 Neigh | 0.028197 | 0.028197 | 0.028197 | 0.0 | 9.32 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 4.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.18 Other | | 0.03549 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 108 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 : 1157790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157790 -439.30979 -439.30979 -228.31129 89.120039 -471.41084 -302.64306 -439.30979 0 1157800 -439.3104 -439.3104 164.99939 97.951239 274.45491 122.59203 -439.3104 0 1157900 -439.31076 -439.31076 -0.86197084 -1.3386059 -1.0151563 -0.23215033 -439.31076 0 1158000 -439.31076 -439.31076 4.22198 0.39171149 5.9541999 6.3200285 -439.31076 0 1158100 -439.31076 -439.31076 0.23011451 0.8908114 0.19748899 -0.39795685 -439.31076 0 1158200 -439.31076 -439.31076 0.0055600607 -0.030305986 0.027782058 0.019204111 -439.31076 0 1158300 -439.31076 -439.31076 0.010180771 -0.0064364947 0.015434751 0.021544056 -439.31076 0 1158400 -439.31076 -439.31076 0.0048281095 -0.0084308123 0.022703688 0.00021145318 -439.31076 0 1158500 -439.31076 -439.31076 -0.00021173327 0.0051229041 -0.0059574523 0.00019934838 -439.31076 0 1158600 -439.31076 -439.31076 -5.893651e-05 -5.094312e-05 -4.5368695e-05 -8.0497716e-05 -439.31076 0 1158641 -439.31076 -439.31076 -8.6714512e-08 -1.6530148e-06 2.5814274e-05 -2.4421403e-05 -439.31076 0 Loop time of 0.358747 on 1 procs for 851 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 = -439.309786647 -439.310763687 -439.310763687 Force two-norm initial, final = 0.706677 4.4425e-08 Force max component initial, final = 0.579792 3.1758e-08 Final line search alpha, max atom move = 1 3.1758e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28431 | 0.28431 | 0.28431 | 0.0 | 79.25 Neigh | 0.0145 | 0.0145 | 0.0145 | 0.0 | 4.04 Comm | 0.014447 | 0.014447 | 0.014447 | 0.0 | 4.03 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.05 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.19 Other | | 0.04465 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1158641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158641 -439.30007 -439.30007 53.898282 473.9943 -335.11892 22.819466 -439.30007 0 1158700 -439.30082 -439.30082 4.7108843 7.8099526 1.5227641 4.7999362 -439.30082 0 1158800 -439.30083 -439.30083 1.8756244 2.3515138 1.4739772 1.8013824 -439.30083 0 1158900 -439.30083 -439.30083 -0.21982809 0.71934339 -0.92169842 -0.45712924 -439.30083 0 1159000 -439.30083 -439.30083 0.0048469034 0.011947016 -0.0074556601 0.010049354 -439.30083 0 1159100 -439.30083 -439.30083 0.0017688868 -0.00059375126 -0.0014503444 0.0073507561 -439.30083 0 1159200 -439.30083 -439.30083 2.0932131e-06 -2.1802739e-06 -1.8777352e-05 2.7237265e-05 -439.30083 0 1159263 -439.30083 -439.30083 -6.5864814e-07 -1.498334e-08 -5.5381228e-06 3.5771617e-06 -439.30083 0 Loop time of 0.291727 on 1 procs for 622 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 = -439.300068198 -439.300833502 -439.300833502 Force two-norm initial, final = 0.719852 8.30842e-09 Force max component initial, final = 0.582899 6.81404e-09 Final line search alpha, max atom move = 1 6.81404e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22317 | 0.22317 | 0.22317 | 0.0 | 76.50 Neigh | 0.020039 | 0.020039 | 0.020039 | 0.0 | 6.87 Comm | 0.012219 | 0.012219 | 0.012219 | 0.0 | 4.19 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.06 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.18 Other | | 0.03558 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1159263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159263 -439.26376 -439.26376 436.63728 987.19464 -190.06304 512.78025 -439.26376 0 1159300 -439.26699 -439.26699 -22.764502 -4.6243148 -34.98008 -28.689112 -439.26699 0 1159400 -439.26704 -439.26704 -4.3828369 -8.8107521 1.2665143 -5.6042728 -439.26704 0 1159500 -439.26706 -439.26706 6.2214911 3.0492258 9.2129123 6.4023352 -439.26706 0 1159600 -439.26707 -439.26707 -0.77353744 0.20641039 -3.7501709 1.2231482 -439.26707 0 1159700 -439.26707 -439.26707 -0.088767389 -1.0615412 0.63553196 0.15970707 -439.26707 0 1159800 -439.26707 -439.26707 -0.01439377 -0.005898763 -0.016666977 -0.020615569 -439.26707 0 1159898 -439.26707 -439.26707 -0.0018154291 -0.0061798597 -0.0016852511 0.0024188236 -439.26707 0 Loop time of 0.304782 on 1 procs for 635 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 = -439.263761193 -439.267067353 -439.267067353 Force two-norm initial, final = 1.40511 9.15888e-06 Force max component initial, final = 1.21404 7.59526e-06 Final line search alpha, max atom move = 1 7.59526e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22445 | 0.22445 | 0.22445 | 0.0 | 73.64 Neigh | 0.030854 | 0.030854 | 0.030854 | 0.0 | 10.12 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 4.44 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.17 Other | | 0.03529 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1159898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159898 -439.20089 -439.20089 770.77579 1399.5131 -66.320889 979.13511 -439.20089 0 1159900 -439.20205 -439.20205 -281.52319 -170.9878 -303.14611 -370.43565 -439.20205 0 1160000 -439.209 -439.209 0.95839504 -3.7208687 6.9068836 -0.31082983 -439.209 0 1160100 -439.20906 -439.20906 -2.3085841 -2.3439828 -0.54402501 -4.0377445 -439.20906 0 1160200 -439.20907 -439.20907 -2.7145132 -1.5266562 -3.2647677 -3.3521157 -439.20907 0 1160300 -439.20907 -439.20907 0.10461266 -0.042640526 0.22728968 0.12918882 -439.20907 0 1160400 -439.20907 -439.20907 0.04334262 0.037115288 0.036312527 0.056600044 -439.20907 0 1160500 -439.20907 -439.20907 0.31349005 0.41812828 0.37170976 0.15063211 -439.20907 0 1160600 -439.20907 -439.20907 0.055253178 0.065405263 0.086233563 0.014120709 -439.20907 0 1160700 -439.20907 -439.20907 0.0029463675 0.0053561748 0.0020224953 0.0014604325 -439.20907 0 1160800 -439.20907 -439.20907 -0.00066266399 -0.00062687824 -0.00074173867 -0.00061937506 -439.20907 0 1160886 -439.20907 -439.20907 2.0858368e-08 2.7345475e-08 -2.9197929e-08 6.4427559e-08 -439.20907 0 Loop time of 0.473467 on 1 procs for 988 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 = -439.200887947 -439.209066276 -439.209066276 Force two-norm initial, final = 2.1327 2.27165e-10 Force max component initial, final = 1.72148 7.9279e-11 Final line search alpha, max atom move = 1 7.9279e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35265 | 0.35265 | 0.35265 | 0.0 | 74.48 Neigh | 0.046966 | 0.046966 | 0.046966 | 0.0 | 9.92 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 4.18 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.04 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.20 Other | | 0.05294 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1160886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160886 -439.12317 -439.12317 899.70223 1464.5841 21.642245 1212.8803 -439.12317 0 1160900 -439.13314 -439.13314 -37.20488 -41.005339 -168.00428 97.394976 -439.13314 0 1161000 -439.13462 -439.13462 1.367596 -2.6185273 -6.1459297 12.867245 -439.13462 0 1161100 -439.13466 -439.13466 8.083824 11.583655 0.098435446 12.569382 -439.13466 0 1161200 -439.13467 -439.13467 2.1682719 2.7835726 1.973658 1.7475851 -439.13467 0 1161300 -439.13467 -439.13467 0.069834947 0.08640998 0.10286985 0.020225011 -439.13467 0 1161400 -439.13467 -439.13467 0.033423039 0.021644518 0.014465025 0.064159574 -439.13467 0 1161500 -439.13467 -439.13467 0.038945613 0.012253123 0.023320909 0.081262809 -439.13467 0 1161600 -439.13467 -439.13467 0.012689783 0.10715773 0.066352265 -0.13544064 -439.13467 0 1161700 -439.13467 -439.13467 0.1246636 0.098968919 0.13133519 0.14368671 -439.13467 0 1161800 -439.13467 -439.13467 0.048632159 0.015544261 0.071451478 0.058900738 -439.13467 0 1161810 -439.13467 -439.13467 0.022218977 0.038061271 -0.016566119 0.045161778 -439.13467 0 Loop time of 0.466124 on 1 procs for 924 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 = -439.12316533 -439.134672251 -439.134672251 Force two-norm initial, final = 2.37818 8.20161e-05 Force max component initial, final = 1.80225 5.55978e-05 Final line search alpha, max atom move = 1 5.55978e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3489 | 0.3489 | 0.3489 | 0.0 | 74.85 Neigh | 0.042706 | 0.042706 | 0.042706 | 0.0 | 9.16 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 4.19 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.05 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.18 Other | | 0.0539 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 188 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 : 1161810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161810 -439.0426 -439.0426 662.41782 831.19183 71.154528 1084.9071 -439.0426 0 1161900 -439.05124 -439.05124 -2.9228029 18.285312 20.625302 -47.679022 -439.05124 0 1162000 -439.05132 -439.05132 1.2879965 2.9802585 -0.84256751 1.7262986 -439.05132 0 1162100 -439.05136 -439.05136 -1.1298921 0.12485521 -3.002058 -0.51247341 -439.05136 0 1162200 -439.05136 -439.05136 1.1011433 0.46970447 -0.13177573 2.9655012 -439.05136 0 1162300 -439.05136 -439.05136 -0.0026519586 0.0023103979 -0.022166819 0.011900546 -439.05136 0 1162400 -439.05136 -439.05136 -0.02378837 -0.011600263 -0.033560255 -0.026204594 -439.05136 0 1162500 -439.05136 -439.05136 -0.0058603377 -0.0094568499 -0.0048934517 -0.0032307114 -439.05136 0 1162600 -439.05136 -439.05136 -1.9116249e-06 -1.7228588e-06 -2.1231771e-06 -1.8888386e-06 -439.05136 0 1162700 -439.05136 -439.05136 3.4739658e-08 3.6856729e-08 1.4643393e-07 -7.9071683e-08 -439.05136 0 1162800 -439.05136 -439.05136 -8.0976254e-09 -5.2631146e-09 -8.5242698e-09 -1.0505492e-08 -439.05136 0 1162874 -439.05136 -439.05136 -8.5231041e-10 -9.5505252e-11 -1.4767675e-09 -9.8465846e-10 -439.05136 0 Loop time of 0.547797 on 1 procs for 1064 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 = -439.042600844 -439.051357219 -439.051357219 Force two-norm initial, final = 1.72541 2.50688e-12 Force max component initial, final = 1.33574 1.81952e-12 Final line search alpha, max atom move = 1 1.81952e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41039 | 0.41039 | 0.41039 | 0.0 | 74.92 Neigh | 0.051518 | 0.051518 | 0.051518 | 0.0 | 9.40 Comm | 0.022661 | 0.022661 | 0.022661 | 0.0 | 4.14 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.04 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.18 Other | | 0.06202 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 215 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 : 1162874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162874 -438.94898 -438.94898 161.2636 -296.75727 65.000381 715.5477 -438.94898 0 1162900 -438.95251 -438.95251 -90.575323 -68.826895 -123.36895 -79.530124 -438.95251 0 1163000 -438.95277 -438.95277 -2.4102849 -3.5228734 -0.81226813 -2.8957133 -438.95277 0 1163100 -438.95278 -438.95278 1.2166984 0.34725262 0.52904518 2.7737973 -438.95278 0 1163200 -438.95278 -438.95278 0.3454391 0.30453325 0.36578617 0.36599789 -438.95278 0 1163300 -438.95278 -438.95278 0.23074353 0.26980823 0.65331176 -0.23088942 -438.95278 0 1163400 -438.95278 -438.95278 0.49703766 0.21253249 0.9329629 0.3456176 -438.95278 0 1163499 -438.95278 -438.95278 -0.11733352 -0.12304441 -0.24980342 0.020847267 -438.95278 0 Loop time of 0.326317 on 1 procs for 625 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 = -438.948984341 -438.952779787 -438.952779787 Force two-norm initial, final = 0.98673 0.00036589 Force max component initial, final = 0.881351 0.000307668 Final line search alpha, max atom move = 1 0.000307668 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24003 | 0.24003 | 0.24003 | 0.0 | 73.56 Neigh | 0.031799 | 0.031799 | 0.031799 | 0.0 | 9.74 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 4.34 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.18 Other | | 0.03961 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 137 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 : 1163499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163499 -438.83495 -438.83495 -196.41918 -1081.5507 8.8337114 483.45946 -438.83495 0 1163500 -438.83567 -438.83567 504.60229 132.87797 680.90158 700.02731 -438.83567 0 1163600 -438.8369 -438.8369 7.4330166 14.349846 24.488094 -16.538889 -438.8369 0 1163700 -438.83691 -438.83691 -0.30305714 0.72051989 0.6171129 -2.2468042 -438.83691 0 1163800 -438.83691 -438.83691 -0.44286447 -1.2066572 0.87326398 -0.99520019 -438.83691 0 1163900 -438.83691 -438.83691 -0.26036157 -0.21883803 -0.17923547 -0.38301121 -438.83691 0 1164000 -438.83691 -438.83691 -0.00011322463 -0.0006123267 5.8701785e-05 0.00021395102 -438.83691 0 1164100 -438.83691 -438.83691 -1.4234961e-05 -1.9410998e-05 -1.4281377e-05 -9.0125073e-06 -438.83691 0 1164200 -438.83691 -438.83691 -2.8313316e-09 -6.2444238e-09 1.6652945e-09 -3.9148654e-09 -438.83691 0 1164271 -438.83691 -438.83691 1.4708169e-08 6.0265089e-09 -1.3437321e-09 3.9441729e-08 -438.83691 0 Loop time of 0.334024 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 = -438.834950909 -438.836914717 -438.836914717 Force two-norm initial, final = 1.46507 4.95856e-11 Force max component initial, final = 1.33229 4.8553e-11 Final line search alpha, max atom move = 1 4.8553e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25481 | 0.25481 | 0.25481 | 0.0 | 76.29 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 7.56 Comm | 0.014214 | 0.014214 | 0.014214 | 0.0 | 4.26 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.06 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.19 Other | | 0.03892 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1164271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164271 -438.71655 -438.71655 -180.1627 -1092.3782 -16.048307 567.93838 -438.71655 0 1164300 -438.71873 -438.71873 58.880752 50.257306 89.94405 36.440899 -438.71873 0 1164400 -438.71888 -438.71888 3.2774224 0.99085227 3.7294296 5.1119854 -438.71888 0 1164500 -438.71889 -438.71889 -1.3083026 -4.9984041 2.2754161 -1.2019196 -438.71889 0 1164600 -438.71889 -438.71889 0.15585204 0.42300077 -0.044981401 0.089536742 -438.71889 0 1164700 -438.71889 -438.71889 -0.015437437 -0.041022269 0.019718819 -0.025008863 -438.71889 0 1164800 -438.71889 -438.71889 -0.02542566 -0.047532292 -0.0061977027 -0.022546986 -438.71889 0 1164900 -438.71889 -438.71889 -0.0001211811 -0.00016152869 0.00025098925 -0.00045300386 -438.71889 0 1165000 -438.71889 -438.71889 8.3106389e-08 2.7396886e-06 -2.3327494e-06 -1.5762003e-07 -438.71889 0 1165100 -438.71889 -438.71889 -6.1571271e-08 -2.8759652e-08 -8.7311939e-08 -6.8642222e-08 -438.71889 0 1165200 -438.71889 -438.71889 -6.7621993e-08 -8.4499248e-08 -5.0915054e-09 -1.1327523e-07 -438.71889 0 1165298 -438.71889 -438.71889 2.8212357e-09 3.976409e-09 -7.9684836e-10 5.2841464e-09 -438.71889 0 Loop time of 0.457923 on 1 procs for 1027 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 = -438.716554859 -438.718886577 -438.718886577 Force two-norm initial, final = 1.52404 8.95314e-12 Force max component initial, final = 1.34545 6.50389e-12 Final line search alpha, max atom move = 1 6.50389e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35384 | 0.35384 | 0.35384 | 0.0 | 77.27 Neigh | 0.028966 | 0.028966 | 0.028966 | 0.0 | 6.33 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 4.06 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.05 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.18 Other | | 0.05547 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 1165298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165298 -438.73394 -438.73394 -7.9463572 34.446096 59.577579 -117.86275 -438.73394 0 1165300 -438.73395 -438.73395 -13.831435 -10.115286 -11.964655 -19.414363 -438.73395 0 1165400 -438.73401 -438.73401 -2.7058688 -11.635895 -2.1022563 5.6205448 -438.73401 0 1165500 -438.73401 -438.73401 0.1057307 0.057018268 0.15115308 0.10902075 -438.73401 0 1165600 -438.73401 -438.73401 0.097980818 0.23027833 0.076031237 -0.012367114 -438.73401 0 1165700 -438.73401 -438.73401 0.053342008 0.11963907 0.077474394 -0.037087436 -438.73401 0 1165800 -438.73401 -438.73401 -0.011028998 0.0010764637 -0.015961074 -0.018202385 -438.73401 0 1165900 -438.73401 -438.73401 -0.00015927479 -0.0032968332 0.00060442482 0.002214584 -438.73401 0 1166000 -438.73401 -438.73401 -0.0028185223 -0.0044580981 -0.0015299478 -0.002467521 -438.73401 0 1166100 -438.73401 -438.73401 2.356098e-07 1.8193792e-07 2.1529623e-07 3.0959524e-07 -438.73401 0 1166200 -438.73401 -438.73401 -5.2813331e-07 -3.13108e-07 -3.4912625e-07 -9.2216568e-07 -438.73401 0 1166261 -438.73401 -438.73401 -4.1409901e-09 -8.0711836e-10 1.6812463e-09 -1.3297098e-08 -438.73401 0 Loop time of 0.400631 on 1 procs for 963 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 = -438.733935968 -438.734014235 -438.734014235 Force two-norm initial, final = 0.171212 1.68131e-11 Force max component initial, final = 0.145153 1.6377e-11 Final line search alpha, max atom move = 1 1.6377e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32644 | 0.32644 | 0.32644 | 0.0 | 81.48 Neigh | 0.0063007 | 0.0063007 | 0.0063007 | 0.0 | 1.57 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 3.91 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.05 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.20 Other | | 0.05121 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 1166261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166261 -438.62625 -438.62625 -34.541562 -793.55058 -7.5065588 697.43245 -438.62625 0 1166300 -438.62886 -438.62886 12.199668 5.7625308 23.106208 7.7302655 -438.62886 0 1166400 -438.62901 -438.62901 2.3362548 5.4155851 -4.7671885 6.3603676 -438.62901 0 1166500 -438.62902 -438.62902 -4.4618892 -3.3105408 -6.7949323 -3.2801944 -438.62902 0 1166600 -438.62902 -438.62902 0.19603448 -0.50784687 0.39701177 0.69893854 -438.62902 0 1166700 -438.62902 -438.62902 -0.022049828 0.065624705 -0.025243875 -0.10653031 -438.62902 0 1166800 -438.62902 -438.62902 -0.0030733783 -0.001126117 -0.0066963577 -0.0013976604 -438.62902 0 1166892 -438.62902 -438.62902 -0.0012387172 -0.0048860267 0.0021322074 -0.00096233216 -438.62902 0 Loop time of 0.331419 on 1 procs for 631 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 = -438.626250309 -438.629019127 -438.629019127 Force two-norm initial, final = 1.31512 6.73115e-06 Force max component initial, final = 0.97728 6.02209e-06 Final line search alpha, max atom move = 1 6.02209e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24559 | 0.24559 | 0.24559 | 0.0 | 74.10 Neigh | 0.031935 | 0.031935 | 0.031935 | 0.0 | 9.64 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 4.37 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.19 Other | | 0.03865 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1166892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166892 -438.53839 -438.53839 108.58768 -499.50502 25.450356 799.81771 -438.53839 0 1166900 -438.54056 -438.54056 -320.2669 -682.14411 -41.868318 -236.78826 -438.54056 0 1167000 -438.54149 -438.54149 -5.1329144 -12.039299 0.83388339 -4.1933277 -438.54149 0 1167100 -438.54152 -438.54152 -3.673578 -3.5524658 -3.7829233 -3.6853449 -438.54152 0 1167200 -438.54152 -438.54152 -0.09935755 -0.25923158 -0.34024346 0.30140239 -438.54152 0 1167300 -438.54152 -438.54152 -0.010204472 -0.023636633 -0.00033279117 -0.0066439929 -438.54152 0 1167400 -438.54152 -438.54152 -0.03193981 -0.043926984 -0.031083725 -0.020808721 -438.54152 0 1167500 -438.54152 -438.54152 -0.022191267 -0.013849577 -0.030574689 -0.022149535 -438.54152 0 1167600 -438.54152 -438.54152 -0.0072299362 -0.0082946482 -0.0078765654 -0.005518595 -438.54152 0 1167700 -438.54152 -438.54152 -0.00032472188 -0.0024644989 -0.0013624358 0.0028527691 -438.54152 0 1167800 -438.54152 -438.54152 -5.0381053e-06 -4.0413633e-05 -5.1683768e-05 7.6983085e-05 -438.54152 0 1167853 -438.54152 -438.54152 9.3433636e-06 -4.3933141e-06 1.4664053e-05 1.7759351e-05 -438.54152 0 Loop time of 0.429894 on 1 procs for 961 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 = -438.538387446 -438.541521296 -438.541521296 Force two-norm initial, final = 1.18256 4.49573e-08 Force max component initial, final = 0.984998 2.1863e-08 Final line search alpha, max atom move = 1 2.1863e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32707 | 0.32707 | 0.32707 | 0.0 | 76.08 Neigh | 0.035689 | 0.035689 | 0.035689 | 0.0 | 8.30 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 4.16 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.05 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.18 Other | | 0.04821 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 162 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 : 1167853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167853 -438.46949 -438.46949 173.30541 -320.05808 46.139865 793.83444 -438.46949 0 1167900 -438.47222 -438.47222 -5.4358283 -24.483013 4.5361227 3.6394053 -438.47222 0 1168000 -438.47238 -438.47238 1.877866 24.377526 -20.358857 1.6149289 -438.47238 0 1168100 -438.4724 -438.4724 -2.0834668 -11.001579 -1.7307342 6.4819124 -438.4724 0 1168200 -438.4724 -438.4724 -0.42775724 -0.40138615 0.097777633 -0.9796632 -438.4724 0 1168300 -438.4724 -438.4724 -0.1303514 -2.3414606 -0.4111101 2.3615165 -438.4724 0 1168400 -438.4724 -438.4724 0.063593246 0.085632206 0.051732484 0.053415046 -438.4724 0 1168500 -438.4724 -438.4724 0.059311993 0.021693612 0.16559931 -0.0093569392 -438.4724 0 1168600 -438.4724 -438.4724 0.0092065718 0.0074952874 0.015954837 0.0041695912 -438.4724 0 1168700 -438.4724 -438.4724 1.1683499e-05 -8.4804104e-05 0.00011527047 4.5841297e-06 -438.4724 0 1168772 -438.4724 -438.4724 2.9820796e-06 3.1438479e-06 3.0937623e-06 2.7086286e-06 -438.4724 0 Loop time of 0.420643 on 1 procs for 919 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 = -438.469485164 -438.472402817 -438.472402817 Force two-norm initial, final = 1.0788 6.65411e-09 Force max component initial, final = 0.977717 3.874e-09 Final line search alpha, max atom move = 1 3.874e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31608 | 0.31608 | 0.31608 | 0.0 | 75.14 Neigh | 0.039739 | 0.039739 | 0.039739 | 0.0 | 9.45 Comm | 0.017271 | 0.017271 | 0.017271 | 0.0 | 4.11 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.05 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.18 Other | | 0.04656 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 170 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 : 1168772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168772 -438.41786 -438.41786 206.88326 -178.55414 57.310048 741.89386 -438.41786 0 1168800 -438.42008 -438.42008 12.164277 12.985906 -15.144264 38.651189 -438.42008 0 1168900 -438.42032 -438.42032 -1.5520188 -14.248786 4.4569944 5.1357351 -438.42032 0 1169000 -438.42033 -438.42033 0.40342032 0.38481384 0.57854631 0.24690082 -438.42033 0 1169100 -438.42034 -438.42034 -0.37599293 -0.78771873 0.68229789 -1.022558 -438.42034 0 1169200 -438.42034 -438.42034 -0.011335157 -0.018936276 -0.0048459049 -0.010223292 -438.42034 0 1169300 -438.42034 -438.42034 -0.0174613 -0.014577888 -0.021695978 -0.016110034 -438.42034 0 1169400 -438.42034 -438.42034 -0.0036570412 -0.0039500455 -0.0029109969 -0.0041100811 -438.42034 0 1169500 -438.42034 -438.42034 -3.8406344e-06 -9.2281373e-07 1.7068239e-05 -2.7667328e-05 -438.42034 0 1169600 -438.42034 -438.42034 -8.4814179e-08 -6.5343357e-08 -1.1479537e-07 -7.4303808e-08 -438.42034 0 1169700 -438.42034 -438.42034 2.1258532e-09 4.0350064e-09 4.2480273e-09 -1.9054742e-09 -438.42034 0 1169800 -438.42034 -438.42034 3.588749e-09 4.9948239e-09 -3.8199596e-09 9.5913827e-09 -438.42034 0 1169898 -438.42034 -438.42034 -6.2595145e-09 -5.8249846e-09 -5.2599809e-09 -7.6935779e-09 -438.42034 0 Loop time of 0.532275 on 1 procs for 1126 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 = -438.417863667 -438.420335322 -438.420335322 Force two-norm initial, final = 0.965684 1.36199e-11 Force max component initial, final = 0.91386 9.47523e-12 Final line search alpha, max atom move = 1 9.47523e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41354 | 0.41354 | 0.41354 | 0.0 | 77.69 Neigh | 0.031892 | 0.031892 | 0.031892 | 0.0 | 5.99 Comm | 0.022136 | 0.022136 | 0.022136 | 0.0 | 4.16 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.04 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.19 Other | | 0.0635 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 126 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 : 1169898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169898 -438.38148 -438.38148 200.69418 -84.583445 55.744905 630.92109 -438.38148 0 1169900 -438.38168 -438.38168 -118.20226 -126.28969 -85.042442 -143.27466 -438.38168 0 1170000 -438.38321 -438.38321 -3.8060503 -8.9073718 -1.3400713 -1.1707077 -438.38321 0 1170100 -438.38325 -438.38325 9.5705396 -0.89462228 16.130884 13.475357 -438.38325 0 1170200 -438.38326 -438.38326 0.92106026 0.90695456 1.0660418 0.79018439 -438.38326 0 1170300 -438.38326 -438.38326 -0.015639131 -0.045519649 -0.04165834 0.040260595 -438.38326 0 1170400 -438.38326 -438.38326 -0.1536381 -0.27155746 -0.33595872 0.14660189 -438.38326 0 1170500 -438.38326 -438.38326 -0.028383952 -0.062682863 -0.051943352 0.029474359 -438.38326 0 1170600 -438.38326 -438.38326 -0.073004131 -0.042395465 -0.13568569 -0.040931238 -438.38326 0 1170700 -438.38326 -438.38326 -0.00096971781 -0.014631267 0.0085318228 0.0031902903 -438.38326 0 1170800 -438.38326 -438.38326 -0.0011677088 -0.0005024033 -0.0019981015 -0.0010026217 -438.38326 0 1170900 -438.38326 -438.38326 -1.2494313e-05 -9.6406922e-05 4.8690868e-05 1.0233115e-05 -438.38326 0 1171000 -438.38326 -438.38326 -1.2283566e-06 -8.9357761e-08 -2.1565531e-06 -1.4391589e-06 -438.38326 0 1171100 -438.38326 -438.38326 1.0922423e-09 1.3776192e-09 2.0609085e-09 -1.618008e-10 -438.38326 0 1171200 -438.38326 -438.38326 1.0834608e-09 1.9530695e-09 1.922647e-09 -6.2533397e-10 -438.38326 0 1171220 -438.38326 -438.38326 -1.1544879e-09 -1.2643746e-09 -5.8909033e-10 -1.6099989e-09 -438.38326 0 Loop time of 0.762934 on 1 procs for 1322 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 = -438.38147813 -438.383256991 -438.383256991 Force two-norm initial, final = 0.807774 2.7839e-12 Force max component initial, final = 0.777273 1.98324e-12 Final line search alpha, max atom move = 1 1.98324e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5999 | 0.5999 | 0.5999 | 0.0 | 78.63 Neigh | 0.052727 | 0.052727 | 0.052727 | 0.0 | 6.91 Comm | 0.027567 | 0.027567 | 0.027567 | 0.0 | 3.61 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.04 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.16 Other | | 0.0812 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 202 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 : 1171220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171220 -438.35783 -438.35783 159.57756 -37.182545 44.814931 471.10029 -438.35783 0 1171300 -438.35881 -438.35881 5.1631584 0.059771101 13.572595 1.8571089 -438.35881 0 1171400 -438.35883 -438.35883 -2.2000763 -3.2474109 0.34624459 -3.6990627 -438.35883 0 1171500 -438.35883 -438.35883 -0.72670602 -1.5401296 -0.50795757 -0.13203091 -438.35883 0 1171600 -438.35883 -438.35883 -0.07372602 -0.14376555 -0.03599729 -0.041415225 -438.35883 0 1171700 -438.35883 -438.35883 -0.20186586 0.037468535 -0.35603123 -0.28703487 -438.35883 0 1171800 -438.35883 -438.35883 -0.15206862 -0.32107012 0.053268417 -0.18840417 -438.35883 0 1171900 -438.35883 -438.35883 -0.035056117 -0.011847621 -0.048260304 -0.045060425 -438.35883 0 1172000 -438.35883 -438.35883 -0.0015129476 -0.023620054 0.0080218941 0.011059317 -438.35883 0 1172100 -438.35883 -438.35883 0.00013204331 0.0001127376 0.00014628085 0.00013711147 -438.35883 0 1172165 -438.35883 -438.35883 -1.7786627e-06 -1.538326e-05 -1.6707179e-06 1.171799e-05 -438.35883 0 Loop time of 0.408568 on 1 procs for 945 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 = -438.357833584 -438.358834051 -438.358834051 Force two-norm initial, final = 0.600654 2.472e-08 Force max component initial, final = 0.580454 1.89576e-08 Final line search alpha, max atom move = 1 1.89576e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32188 | 0.32188 | 0.32188 | 0.0 | 78.78 Neigh | 0.021558 | 0.021558 | 0.021558 | 0.0 | 5.28 Comm | 0.016063 | 0.016063 | 0.016063 | 0.0 | 3.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.04 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.18 Other | | 0.04814 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1172165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172165 -438.34463 -438.34463 108.25409 -7.1963301 32.092633 299.86598 -438.34463 0 1172200 -438.34502 -438.34502 -18.048446 -54.21943 -25.303357 25.37745 -438.34502 0 1172300 -438.34505 -438.34505 -2.6767102 -1.3707126 -2.6688412 -3.9905768 -438.34505 0 1172400 -438.34506 -438.34506 -1.6644212 -1.696251 -1.1825872 -2.1144254 -438.34506 0 1172500 -438.34506 -438.34506 0.0029305523 0.13294623 -0.15727841 0.033123838 -438.34506 0 1172600 -438.34506 -438.34506 0.10450822 0.12834055 0.14587868 0.039305441 -438.34506 0 1172700 -438.34506 -438.34506 0.014248621 0.011779351 0.013137093 0.017829421 -438.34506 0 1172800 -438.34506 -438.34506 0.071723889 0.1173728 0.085894565 0.0119043 -438.34506 0 1172900 -438.34506 -438.34506 0.026904859 -0.026721919 0.023042771 0.084393727 -438.34506 0 1173000 -438.34506 -438.34506 0.0038888673 0.0048068065 0.0037554163 0.0031043792 -438.34506 0 1173100 -438.34506 -438.34506 5.5530636e-05 -0.00040337363 0.00045731039 0.00011265515 -438.34506 0 1173200 -438.34506 -438.34506 0.0002809719 0.00044630276 0.00011584086 0.00028077208 -438.34506 0 1173205 -438.34506 -438.34506 -0.00011487681 -0.00014622887 -0.00012120959 -7.7191959e-05 -438.34506 0 Loop time of 0.447729 on 1 procs for 1040 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 = -438.344631088 -438.345057463 -438.345057463 Force two-norm initial, final = 0.3824 2.62218e-07 Force max component initial, final = 0.36951 1.8021e-07 Final line search alpha, max atom move = 1 1.8021e-07 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35094 | 0.35094 | 0.35094 | 0.0 | 78.38 Neigh | 0.022956 | 0.022956 | 0.022956 | 0.0 | 5.13 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 4.08 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.06 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.19 Other | | 0.05446 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 90 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 : 1173205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173205 -438.34017 -438.34017 43.75831 3.0755816 13.667238 114.53211 -438.34017 0 1173300 -438.34028 -438.34028 -7.2883002 -8.8641556 -9.0553093 -3.9454358 -438.34028 0 1173400 -438.34028 -438.34028 0.58709631 0.2014681 0.67399725 0.8858236 -438.34028 0 1173500 -438.34028 -438.34028 0.50800843 0.73548307 0.96465995 -0.17611771 -438.34028 0 1173600 -438.34028 -438.34028 0.13676937 0.20362029 0.012541198 0.19414661 -438.34028 0 1173700 -438.34028 -438.34028 0.085897052 0.11939348 0.10510088 0.033196795 -438.34028 0 1173800 -438.34028 -438.34028 0.068501643 0.022470462 0.038663533 0.14437093 -438.34028 0 1173849 -438.34028 -438.34028 -0.055651293 -0.099793761 -0.077119887 0.0099597685 -438.34028 0 Loop time of 0.405507 on 1 procs for 644 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 = -438.340174506 -438.340282952 -438.340282952 Force two-norm initial, final = 0.149273 0.000172926 Force max component initial, final = 0.141142 0.000122984 Final line search alpha, max atom move = 1 0.000122984 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30715 | 0.30715 | 0.30715 | 0.0 | 75.74 Neigh | 0.011322 | 0.011322 | 0.011322 | 0.0 | 2.79 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 3.20 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.16 Other | | 0.07327 | | | 18.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1173849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173849 -438.34366 -438.34366 -31.211376 -2.1780358 -9.8867716 -81.569319 -438.34366 0 1173900 -438.34374 -438.34374 1.8266026 2.4564466 1.0085064 2.0148549 -438.34374 0 1174000 -438.34374 -438.34374 0.38580699 -1.7683942 2.7515506 0.17426456 -438.34374 0 1174100 -438.34374 -438.34374 0.64944389 1.1472445 0.98054068 -0.17945348 -438.34374 0 1174200 -438.34374 -438.34374 0.10612796 0.11135568 0.10752354 0.09950466 -438.34374 0 1174300 -438.34374 -438.34374 -0.0059557455 -0.0093925746 0.009414779 -0.017889441 -438.34374 0 1174389 -438.34374 -438.34374 -0.0015308863 0.00051911808 -0.00023026645 -0.0048815106 -438.34374 0 Loop time of 0.387102 on 1 procs for 540 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 = -438.343659488 -438.343742553 -438.343742553 Force two-norm initial, final = 0.108584 6.50602e-06 Force max component initial, final = 0.100523 6.01585e-06 Final line search alpha, max atom move = 1 6.01585e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27669 | 0.27669 | 0.27669 | 0.0 | 71.48 Neigh | 0.065063 | 0.065063 | 0.065063 | 0.0 | 16.81 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 2.99 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.13 Other | | 0.03314 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1174389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174389 -438.35567 -438.35567 -94.925674 5.692983 -28.166699 -262.30331 -438.35567 0 1174400 -438.35594 -438.35594 5.2557548 3.746565 -0.61125098 12.63195 -438.35594 0 1174500 -438.35601 -438.35601 1.3103408 10.151861 -11.006945 4.786106 -438.35601 0 1174600 -438.35602 -438.35602 -0.60484009 -2.3110449 0.16335837 0.33316629 -438.35602 0 1174700 -438.35602 -438.35602 -0.18961147 0.2022653 -0.8231883 0.052088598 -438.35602 0 1174800 -438.35602 -438.35602 0.28652304 0.067443082 0.65486708 0.13725897 -438.35602 0 1174900 -438.35602 -438.35602 0.099626263 0.21588761 0.06066292 0.022328257 -438.35602 0 1175000 -438.35602 -438.35602 0.033392637 0.025053934 0.039027224 0.036096753 -438.35602 0 1175100 -438.35602 -438.35602 0.0072351305 -0.015913518 -0.015049584 0.052668494 -438.35602 0 1175200 -438.35602 -438.35602 0.04474272 0.035447225 0.054116996 0.04466394 -438.35602 0 1175300 -438.35602 -438.35602 0.0091924944 0.018560745 -0.0044221784 0.013438916 -438.35602 0 1175400 -438.35602 -438.35602 0.001994287 0.0018433605 0.0023779607 0.0017615398 -438.35602 0 1175500 -438.35602 -438.35602 1.8009482e-05 4.0431811e-06 3.1258744e-05 1.872652e-05 -438.35602 0 1175600 -438.35602 -438.35602 -5.2800245e-08 -7.5839971e-08 -1.8942332e-08 -6.3618432e-08 -438.35602 0 1175700 -438.35602 -438.35602 1.2101304e-08 6.7274257e-09 2.8746971e-08 8.295154e-10 -438.35602 0 1175800 -438.35602 -438.35602 -7.7950609e-10 -1.3434997e-08 3.9004031e-09 7.1960759e-09 -438.35602 0 1175900 -438.35602 -438.35602 -1.8953527e-09 8.1211885e-09 3.2320484e-09 -1.7039295e-08 -438.35602 0 1175951 -438.35602 -438.35602 6.5090962e-09 1.3644575e-08 2.1681762e-09 3.7145377e-09 -438.35602 0 Loop time of 0.777588 on 1 procs for 1562 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 = -438.355669954 -438.356016474 -438.356016474 Force two-norm initial, final = 0.334556 1.78418e-11 Force max component initial, final = 0.323247 1.68131e-11 Final line search alpha, max atom move = 1 1.68131e-11 Iterations, force evaluations = 1562 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62796 | 0.62796 | 0.62796 | 0.0 | 80.76 Neigh | 0.020417 | 0.020417 | 0.020417 | 0.0 | 2.63 Comm | 0.029726 | 0.029726 | 0.029726 | 0.0 | 3.82 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.19 Other | | 0.09762 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 84 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 : 1175951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175951 -438.37779 -438.37779 -141.84522 34.802237 -39.27099 -421.06691 -438.37779 0 1176000 -438.3786 -438.3786 3.992908 10.682435 9.1966345 -7.9003457 -438.3786 0 1176100 -438.37864 -438.37864 -7.3751321 0.18454422 -14.891027 -7.4189132 -438.37864 0 1176200 -438.37864 -438.37864 -0.042347858 -0.057471137 -0.12837074 0.058798305 -438.37864 0 1176300 -438.37864 -438.37864 0.2812941 0.37321922 0.28784015 0.18282292 -438.37864 0 1176400 -438.37864 -438.37864 -0.049489559 -0.052464276 -0.032175864 -0.063828537 -438.37864 0 1176500 -438.37864 -438.37864 -0.130954 -0.15284059 -0.22949137 -0.010530037 -438.37864 0 1176548 -438.37864 -438.37864 -0.030300045 -0.029446249 -0.0049719401 -0.056481946 -438.37864 0 Loop time of 0.333443 on 1 procs for 597 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 = -438.377793171 -438.378644522 -438.378644522 Force two-norm initial, final = 0.536744 0.000125217 Force max component initial, final = 0.518866 6.96052e-05 Final line search alpha, max atom move = 1 6.96052e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24167 | 0.24167 | 0.24167 | 0.0 | 72.48 Neigh | 0.038041 | 0.038041 | 0.038041 | 0.0 | 11.41 Comm | 0.014685 | 0.014685 | 0.014685 | 0.0 | 4.40 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.06 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.18 Other | | 0.03826 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1176548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176548 -438.41204 -438.41204 -176.81647 81.349534 -47.9418 -563.85714 -438.41204 0 1176600 -438.4135 -438.4135 5.2443962 6.159303 10.190815 -0.61692928 -438.4135 0 1176700 -438.41358 -438.41358 -23.527638 -32.197304 -29.518203 -8.867406 -438.41358 0 1176800 -438.41359 -438.41359 -0.70557287 0.22208083 -0.43229977 -1.9064997 -438.41359 0 1176900 -438.41359 -438.41359 -0.021305807 -0.017709797 -0.0055231237 -0.0406845 -438.41359 0 1177000 -438.41359 -438.41359 -0.011256165 -0.014748027 0.062814704 -0.081835173 -438.41359 0 1177100 -438.41359 -438.41359 0.0024171601 -0.012596008 0.001864582 0.017982906 -438.41359 0 1177200 -438.41359 -438.41359 0.00016944647 -0.0076704003 0.0015509626 0.0066277771 -438.41359 0 1177300 -438.41359 -438.41359 -0.00018525921 -0.00026881692 2.0057102e-05 -0.0003070178 -438.41359 0 1177400 -438.41359 -438.41359 8.7182548e-08 3.3671939e-07 -3.5395582e-07 2.7878408e-07 -438.41359 0 1177500 -438.41359 -438.41359 6.8709558e-09 1.5130479e-08 -1.522068e-08 2.0703068e-08 -438.41359 0 1177600 -438.41359 -438.41359 1.6918973e-09 -1.6889976e-08 1.1293753e-08 1.0671916e-08 -438.41359 0 1177675 -438.41359 -438.41359 1.5520395e-09 2.6425068e-09 -1.0053292e-09 3.018941e-09 -438.41359 0 Loop time of 0.623718 on 1 procs for 1127 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 = -438.412040558 -438.413587803 -438.413587803 Force two-norm initial, final = 0.722301 5.45102e-12 Force max component initial, final = 0.694755 3.72017e-12 Final line search alpha, max atom move = 1 3.72017e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47313 | 0.47313 | 0.47313 | 0.0 | 75.86 Neigh | 0.047242 | 0.047242 | 0.047242 | 0.0 | 7.57 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 4.19 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.04 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.19 Other | | 0.07582 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 150 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 : 1177675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177675 -438.46098 -438.46098 -181.26689 170.17705 -49.318862 -664.65885 -438.46098 0 1177700 -438.46294 -438.46294 17.320461 57.877787 -49.835771 43.919367 -438.46294 0 1177800 -438.46316 -438.46316 4.3334321 9.1196926 3.3180661 0.56253755 -438.46316 0 1177900 -438.46317 -438.46317 0.27382301 0.057166038 0.049496907 0.71480609 -438.46317 0 1178000 -438.46317 -438.46317 0.067320619 -0.00053821703 0.1492711 0.053228968 -438.46317 0 1178100 -438.46317 -438.46317 -0.0077138816 0.00087438948 -0.0080893587 -0.015926675 -438.46317 0 1178200 -438.46317 -438.46317 0.00050708677 0.00077776118 -0.00033976233 0.0010832614 -438.46317 0 1178300 -438.46317 -438.46317 3.5817339e-07 -9.9513499e-07 3.4105274e-06 -1.3408722e-06 -438.46317 0 1178303 -438.46317 -438.46317 -4.4539038e-07 2.0210273e-06 1.978173e-06 -5.3353714e-06 -438.46317 0 Loop time of 0.340841 on 1 procs for 628 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 = -438.460977207 -438.463173796 -438.463173796 Force two-norm initial, final = 0.867446 1.70547e-08 Force max component initial, final = 0.818854 6.57421e-09 Final line search alpha, max atom move = 1 6.57421e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25031 | 0.25031 | 0.25031 | 0.0 | 73.44 Neigh | 0.036536 | 0.036536 | 0.036536 | 0.0 | 10.72 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 4.23 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.04 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.18 Other | | 0.03883 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1178303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178303 -438.52692 -438.52692 -147.98673 306.30504 -39.418999 -710.84623 -438.52692 0 1178400 -438.52951 -438.52951 -16.927597 18.25473 -33.981797 -35.055724 -438.52951 0 1178500 -438.52954 -438.52954 -2.6500838 -0.13178691 -4.9862767 -2.8321878 -438.52954 0 1178600 -438.52954 -438.52954 -0.4017947 -0.20785059 -0.45403419 -0.54349934 -438.52954 0 1178700 -438.52954 -438.52954 0.063357149 0.044984612 0.18655676 -0.041469929 -438.52954 0 1178800 -438.52954 -438.52954 0.05665328 0.16163854 -0.047384505 0.055705808 -438.52954 0 1178900 -438.52954 -438.52954 0.033024148 -0.015279503 0.098817315 0.015534632 -438.52954 0 1179000 -438.52954 -438.52954 0.17886775 0.12645059 0.11814402 0.29200864 -438.52954 0 1179100 -438.52954 -438.52954 -0.013244261 -0.034930751 0.02251095 -0.027312981 -438.52954 0 1179200 -438.52954 -438.52954 -0.018888179 -0.022785151 -0.022837245 -0.011042142 -438.52954 0 1179300 -438.52954 -438.52954 -0.0006842409 -0.0010318264 -0.0016383791 0.00061748285 -438.52954 0 1179400 -438.52954 -438.52954 0.0002072 -0.00068328103 -0.00087143674 0.0021763178 -438.52954 0 1179461 -438.52954 -438.52954 -5.5581638e-07 -1.3565788e-06 -9.5847236e-07 6.4760202e-07 -438.52954 0 Loop time of 0.63123 on 1 procs for 1158 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 = -438.526924338 -438.529543097 -438.529543097 Force two-norm initial, final = 0.974383 2.52918e-09 Force max component initial, final = 0.875634 1.67026e-09 Final line search alpha, max atom move = 1 1.67026e-09 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47087 | 0.47087 | 0.47087 | 0.0 | 74.60 Neigh | 0.044971 | 0.044971 | 0.044971 | 0.0 | 7.12 Comm | 0.04106 | 0.04106 | 0.04106 | 0.0 | 6.50 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.04 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.17 Other | | 0.073 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 178 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 : 1179461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179461 -438.61136 -438.61136 -86.664547 473.06719 -19.592577 -713.46825 -438.61136 0 1179500 -438.61399 -438.61399 -14.921134 -9.342225 -15.718097 -19.70308 -438.61399 0 1179600 -438.61417 -438.61417 -5.2605972 -2.2285951 -14.708588 1.1553912 -438.61417 0 1179700 -438.61418 -438.61418 0.78954297 -1.0738811 1.8441265 1.5983835 -438.61418 0 1179800 -438.61418 -438.61418 0.37314879 0.77654758 0.013165019 0.32973376 -438.61418 0 1179900 -438.61418 -438.61418 0.017102371 0.018329678 0.0012562772 0.031721158 -438.61418 0 1180000 -438.61418 -438.61418 0.0010447281 0.0038318706 -7.2037891e-05 -0.00062564834 -438.61418 0 1180100 -438.61418 -438.61418 -5.1858336e-05 -0.00025821925 5.8897037e-05 4.3747204e-05 -438.61418 0 1180200 -438.61418 -438.61418 -3.9764862e-06 -3.9560931e-06 -3.9228747e-06 -4.0504907e-06 -438.61418 0 1180300 -438.61418 -438.61418 -1.996155e-09 1.2631301e-08 -3.751815e-09 -1.4867951e-08 -438.61418 0 1180364 -438.61418 -438.61418 7.1416265e-12 -2.5225374e-10 -1.8975972e-10 4.6343834e-10 -438.61418 0 Loop time of 0.423947 on 1 procs for 903 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 = -438.611355807 -438.61417709 -438.61417709 Force two-norm initial, final = 1.07203 2.69015e-12 Force max component initial, final = 0.878751 1.05983e-12 Final line search alpha, max atom move = 1 1.05983e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32466 | 0.32466 | 0.32466 | 0.0 | 76.58 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 6.37 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 4.30 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.06 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.19 Other | | 0.05301 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 106 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 : 1180364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180364 -438.71416 -438.71416 35.842016 743.96213 9.3259487 -645.76203 -438.71416 0 1180400 -438.71654 -438.71654 2.123649 -4.0678068 1.0891778 9.3495761 -438.71654 0 1180500 -438.71676 -438.71676 -13.048589 -6.7749335 -14.008949 -18.361885 -438.71676 0 1180600 -438.71678 -438.71678 1.03743 1.6571986 3.1112585 -1.6561669 -438.71678 0 1180700 -438.71678 -438.71678 0.069939926 0.14988479 0.23909905 -0.17916406 -438.71678 0 1180800 -438.71678 -438.71678 0.12679844 0.035816719 0.057215211 0.28736339 -438.71678 0 1180900 -438.71678 -438.71678 0.1352774 0.27852597 0.14048857 -0.013182333 -438.71678 0 1181000 -438.71678 -438.71678 0.20132449 0.063924584 0.082658425 0.45739045 -438.71678 0 1181100 -438.71678 -438.71678 1.0362323 0.58004319 1.2724383 1.2562153 -438.71678 0 1181200 -438.71678 -438.71678 0.0010042628 0.00049041315 0.0010205205 0.0015018546 -438.71678 0 1181300 -438.71678 -438.71678 8.5664338e-06 5.8669701e-05 -3.3654788e-06 -2.9604921e-05 -438.71678 0 1181391 -438.71678 -438.71678 -2.7617305e-06 -3.804764e-06 -1.9987988e-06 -2.4816285e-06 -438.71678 0 Loop time of 0.529482 on 1 procs for 1027 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 = -438.714161379 -438.716780014 -438.716780014 Force two-norm initial, final = 1.22506 9.37363e-09 Force max component initial, final = 0.916218 4.68208e-09 Final line search alpha, max atom move = 1 4.68208e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40432 | 0.40432 | 0.40432 | 0.0 | 76.36 Neigh | 0.038486 | 0.038486 | 0.038486 | 0.0 | 7.27 Comm | 0.021949 | 0.021949 | 0.021949 | 0.0 | 4.15 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.04 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.18 Other | | 0.06353 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 148 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 : 1181391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181391 -438.82972 -438.82972 146.22865 980.72229 16.581171 -558.61751 -438.82972 0 1181400 -438.83156 -438.83156 -213.16958 -49.85347 -360.36125 -229.29403 -438.83156 0 1181500 -438.83203 -438.83203 -13.067188 -7.3652541 -18.039023 -13.797286 -438.83203 0 1181600 -438.83205 -438.83205 2.0425554 1.3791193 1.7240526 3.0244944 -438.83205 0 1181700 -438.83206 -438.83206 -1.3834455 -0.60886562 -2.2813768 -1.260094 -438.83206 0 1181800 -438.83206 -438.83206 0.66656002 0.33065913 0.9914865 0.67753442 -438.83206 0 1181900 -438.83206 -438.83206 0.033997704 -0.0045591334 0.018795473 0.087756774 -438.83206 0 1182000 -438.83206 -438.83206 0.066678276 0.044838025 0.071700555 0.083496247 -438.83206 0 1182100 -438.83206 -438.83206 0.0098880379 0.082231799 -0.15458 0.10201232 -438.83206 0 1182200 -438.83206 -438.83206 0.0006655506 0.00093057828 -0.0022101417 0.0032762152 -438.83206 0 1182300 -438.83206 -438.83206 0.00049903723 -0.00030224572 0.0011536126 0.00064574485 -438.83206 0 1182400 -438.83206 -438.83206 0.00014423304 -0.00083589557 0.0010811716 0.00018742308 -438.83206 0 1182500 -438.83206 -438.83206 -2.3937337e-05 -2.3494592e-05 -2.639829e-05 -2.1919127e-05 -438.83206 0 1182600 -438.83206 -438.83206 -1.6112208e-08 2.8634336e-10 -9.7665414e-08 4.9042446e-08 -438.83206 0 1182640 -438.83206 -438.83206 4.5329486e-09 8.7875428e-09 -1.8310002e-09 6.6423031e-09 -438.83206 0 Loop time of 0.763259 on 1 procs for 1249 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 = -438.829720632 -438.832055689 -438.832055689 Force two-norm initial, final = 1.39713 1.39858e-11 Force max component initial, final = 1.20777 1.08118e-11 Final line search alpha, max atom move = 1 1.08118e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58756 | 0.58756 | 0.58756 | 0.0 | 76.98 Neigh | 0.034196 | 0.034196 | 0.034196 | 0.0 | 4.48 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 3.45 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.03 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.16 Other | | 0.1137 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1182640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182640 -438.94286 -438.94286 136.27286 962.74681 -24.216906 -529.71133 -438.94286 0 1182700 -438.94505 -438.94505 -5.9287207 -3.4018467 0.31450344 -14.698819 -438.94505 0 1182800 -438.94513 -438.94513 -6.0536816 5.0309162 -13.652297 -9.5396635 -438.94513 0 1182900 -438.94514 -438.94514 -0.76770506 -1.1233196 -0.78277912 -0.39701649 -438.94514 0 1183000 -438.94514 -438.94514 -0.20359266 -0.19721313 -0.1045659 -0.30899895 -438.94514 0 1183100 -438.94514 -438.94514 0.010006727 -0.0061032642 0.010296501 0.025826945 -438.94514 0 1183200 -438.94514 -438.94514 -0.024925485 -0.041897325 -0.047301111 0.01442198 -438.94514 0 1183300 -438.94514 -438.94514 -0.0032115998 -0.018842533 0.025195311 -0.015987578 -438.94514 0 1183400 -438.94514 -438.94514 0.00025349793 0.0010728905 0.0013177352 -0.0016301319 -438.94514 0 1183500 -438.94514 -438.94514 7.8724949e-06 8.3000795e-06 7.9634365e-06 7.3539688e-06 -438.94514 0 1183600 -438.94514 -438.94514 -2.2497034e-07 -1.2136979e-07 -3.1748219e-07 -2.3605905e-07 -438.94514 0 1183700 -438.94514 -438.94514 -3.8355703e-09 -4.6239807e-09 6.3359336e-09 -1.3218664e-08 -438.94514 0 1183800 -438.94514 -438.94514 -9.4521682e-10 1.6083564e-10 -1.5176428e-09 -1.4788433e-09 -438.94514 0 1183886 -438.94514 -438.94514 -4.4847331e-09 1.4772511e-10 -7.4979376e-09 -6.1039869e-09 -438.94514 0 Loop time of 0.6552 on 1 procs for 1246 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 = -438.942863919 -438.945142193 -438.945142193 Force two-norm initial, final = 1.36012 1.19753e-11 Force max component initial, final = 1.18572 9.23865e-12 Final line search alpha, max atom move = 1 9.23865e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51566 | 0.51566 | 0.51566 | 0.0 | 78.70 Neigh | 0.038327 | 0.038327 | 0.038327 | 0.0 | 5.85 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 3.94 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.04 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.17 Other | | 0.07404 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1183886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183886 -439.03729 -439.03729 -94.247136 425.27546 -58.986888 -649.02998 -439.03729 0 1183900 -439.03955 -439.03955 5.5656476 24.834382 -4.3454813 -3.7919575 -439.03955 0 1184000 -439.04055 -439.04055 -35.001366 -25.758123 -10.01711 -69.228864 -439.04055 0 1184100 -439.04059 -439.04059 -1.9712256 0.076850808 -2.1757681 -3.8147596 -439.04059 0 1184200 -439.04059 -439.04059 0.064005478 0.020436408 0.11747212 0.054107905 -439.04059 0 1184300 -439.04059 -439.04059 -0.037552152 -0.10988958 -0.043849033 0.041082153 -439.04059 0 1184400 -439.04059 -439.04059 0.21060365 0.18543106 0.20544838 0.2409315 -439.04059 0 1184500 -439.04059 -439.04059 0.027305042 -0.026896502 0.014755801 0.094055827 -439.04059 0 1184600 -439.04059 -439.04059 -0.003312646 -0.0057202177 0.011326189 -0.01554391 -439.04059 0 1184700 -439.04059 -439.04059 -0.00015332971 -0.0010321083 7.7069434e-05 0.00049504977 -439.04059 0 1184800 -439.04059 -439.04059 2.1118543e-06 2.4715047e-06 1.7671613e-06 2.096897e-06 -439.04059 0 1184830 -439.04059 -439.04059 8.4515472e-07 3.727487e-07 3.0921965e-06 -9.2948107e-07 -439.04059 0 Loop time of 0.493995 on 1 procs for 944 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 = -439.037292765 -439.040588947 -439.040588947 Force two-norm initial, final = 0.975687 4.00971e-09 Force max component initial, final = 0.799403 3.80897e-09 Final line search alpha, max atom move = 1 3.80897e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38147 | 0.38147 | 0.38147 | 0.0 | 77.22 Neigh | 0.032819 | 0.032819 | 0.032819 | 0.0 | 6.64 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 3.99 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.04 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.18 Other | | 0.05887 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1184830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184830 -439.115 -439.115 -501.27234 -551.76809 -36.730841 -915.31808 -439.115 0 1184900 -439.12215 -439.12215 0.13135849 14.165507 -7.5340905 -6.2373412 -439.12215 0 1185000 -439.12239 -439.12239 -14.179769 -20.387175 -3.2103744 -18.941758 -439.12239 0 1185100 -439.12244 -439.12244 1.9462173 -0.4000975 -2.2713842 8.5101336 -439.12244 0 1185200 -439.12245 -439.12245 -3.304846 1.7208831 1.6756235 -13.311045 -439.12245 0 1185300 -439.12245 -439.12245 1.4579678 1.7516588 2.7711699 -0.14892518 -439.12245 0 1185400 -439.12245 -439.12245 -0.039036832 -0.0020293453 -0.057227775 -0.057853376 -439.12245 0 1185500 -439.12245 -439.12245 -0.041698685 0.015168592 -0.026380163 -0.11388449 -439.12245 0 1185600 -439.12245 -439.12245 -0.035656546 -0.038749787 -0.041963583 -0.026256268 -439.12245 0 1185700 -439.12245 -439.12245 -0.082747196 -0.060232385 -0.087039609 -0.10096959 -439.12245 0 1185800 -439.12245 -439.12245 0.0004019045 0.0051552926 0.0011714882 -0.0051210673 -439.12245 0 1185900 -439.12245 -439.12245 -0.00076762076 -0.0006922568 -0.00081516766 -0.00079543782 -439.12245 0 1185962 -439.12245 -439.12245 -1.8232064e-07 1.3515403e-07 2.3202507e-06 -3.0023666e-06 -439.12245 0 Loop time of 0.614485 on 1 procs for 1132 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 = -439.115003417 -439.12245457 -439.12245457 Force two-norm initial, final = 1.34825 5.98208e-09 Force max component initial, final = 1.12729 3.698e-09 Final line search alpha, max atom move = 1 3.698e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44595 | 0.44595 | 0.44595 | 0.0 | 72.57 Neigh | 0.070985 | 0.070985 | 0.070985 | 0.0 | 11.55 Comm | 0.026632 | 0.026632 | 0.026632 | 0.0 | 4.33 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.04 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.18 Other | | 0.06962 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 270 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 : 1185962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185962 -439.18968 -439.18968 -796.49241 -1312.5517 23.341641 -1100.2672 -439.18968 0 1186000 -439.20001 -439.20001 -65.492476 -32.575766 -60.912883 -102.98878 -439.20001 0 1186100 -439.20068 -439.20068 -53.594027 5.7142487 -108.47352 -58.022813 -439.20068 0 1186200 -439.20075 -439.20075 -3.0356837 1.6408013 -10.482734 -0.26511817 -439.20075 0 1186300 -439.20075 -439.20075 -3.0970979 -4.1752903 -3.9465601 -1.1694433 -439.20075 0 1186400 -439.20075 -439.20075 1.2577897 0.099164559 1.6473967 2.0268079 -439.20075 0 1186500 -439.20075 -439.20075 -0.020815768 -0.036754033 -0.013196654 -0.012496617 -439.20075 0 1186600 -439.20075 -439.20075 -0.0035646114 -0.0046732445 -0.0033778896 -0.0026427 -439.20075 0 1186700 -439.20075 -439.20075 0.0033430182 0.0023482654 0.0034294804 0.0042513088 -439.20075 0 1186800 -439.20075 -439.20075 0.00010760604 0.00012680258 0.00014120738 5.480816e-05 -439.20075 0 1186900 -439.20075 -439.20075 1.1210747e-06 0.00023048158 -7.2992072e-05 -0.00015412629 -439.20075 0 1186971 -439.20075 -439.20075 -0.00011791573 -0.00020579102 -8.3035494e-05 -6.4920673e-05 -439.20075 0 Loop time of 0.973342 on 1 procs for 1009 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 = -439.189681606 -439.200752692 -439.200752692 Force two-norm initial, final = 2.13799 2.88929e-07 Force max component initial, final = 1.61593 2.53434e-07 Final line search alpha, max atom move = 1 2.53434e-07 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74665 | 0.74665 | 0.74665 | 0.0 | 76.71 Neigh | 0.088163 | 0.088163 | 0.088163 | 0.0 | 9.06 Comm | 0.049089 | 0.049089 | 0.049089 | 0.0 | 5.04 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.10 Other | | 0.08822 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1186971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186971 -439.2586 -439.2586 -740.2795 -1356.2741 111.38837 -975.9528 -439.2586 0 1187000 -439.26658 -439.26658 0.47527439 -110.00936 -67.132857 178.56804 -439.26658 0 1187100 -439.2675 -439.2675 19.019125 16.8603 64.130492 -23.933417 -439.2675 0 1187200 -439.26756 -439.26756 -4.4488806 -2.886474 -5.3409211 -5.1192468 -439.26756 0 1187300 -439.26758 -439.26758 -1.2451827 -2.3225059 -1.8166039 0.40356178 -439.26758 0 1187400 -439.26758 -439.26758 0.019361377 0.014864679 0.0097961116 0.03342334 -439.26758 0 1187500 -439.26758 -439.26758 0.016018767 0.019149001 0.040686385 -0.011779086 -439.26758 0 1187600 -439.26758 -439.26758 0.04893864 0.10983775 0.059683027 -0.02270486 -439.26758 0 1187700 -439.26758 -439.26758 0.08047221 0.084522436 0.083636438 0.073257755 -439.26758 0 1187800 -439.26758 -439.26758 0.00089513478 -0.0012109588 0.0014869298 0.0024094334 -439.26758 0 1187900 -439.26758 -439.26758 -0.0059987908 -0.0099163342 -0.0040615042 -0.0040185342 -439.26758 0 1187972 -439.26758 -439.26758 -0.0011194439 -0.00090541702 6.5831731e-05 -0.0025187465 -439.26758 0 Loop time of 0.469973 on 1 procs for 1001 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 = -439.258600374 -439.267576233 -439.267576233 Force two-norm initial, final = 2.0854 4.23065e-06 Force max component initial, final = 1.66887 3.09878e-06 Final line search alpha, max atom move = 1 3.09878e-06 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35284 | 0.35284 | 0.35284 | 0.0 | 75.08 Neigh | 0.041603 | 0.041603 | 0.041603 | 0.0 | 8.85 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 4.18 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.05 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.18 Other | | 0.05483 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 175 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 : 1187972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187972 -439.30424 -439.30424 -436.50851 -1011.7448 254.37779 -552.1585 -439.30424 0 1188000 -439.30798 -439.30798 -15.963351 -18.218357 -20.76919 -8.902507 -439.30798 0 1188100 -439.30827 -439.30827 0.40348879 -1.1650225 -1.4626689 3.8381578 -439.30827 0 1188200 -439.30829 -439.30829 0.66233705 0.0088878608 1.8645007 0.11362261 -439.30829 0 1188300 -439.3083 -439.3083 0.38092244 0.4981071 0.29258489 0.35207532 -439.3083 0 1188400 -439.3083 -439.3083 -0.033388841 -0.1464971 0.088477974 -0.042147401 -439.3083 0 1188500 -439.3083 -439.3083 -0.054771982 0.049110687 0.058252835 -0.27167947 -439.3083 0 1188576 -439.3083 -439.3083 -0.024346609 -0.032040905 -0.03606147 -0.0049374535 -439.3083 0 Loop time of 0.41347 on 1 procs for 604 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 = -439.304244684 -439.30829774 -439.30829774 Force two-norm initial, final = 1.46644 6.52713e-05 Force max component initial, final = 1.24438 4.4309e-05 Final line search alpha, max atom move = 1 4.4309e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32008 | 0.32008 | 0.32008 | 0.0 | 77.41 Neigh | 0.045113 | 0.045113 | 0.045113 | 0.0 | 10.91 Comm | 0.013882 | 0.013882 | 0.013882 | 0.0 | 3.36 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.14 Other | | 0.03371 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 181 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 : 1188576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188576 -439.31736 -439.31736 -26.381967 -519.25962 427.86258 12.251136 -439.31736 0 1188600 -439.31849 -439.31849 93.66814 108.24878 101.7998 70.955841 -439.31849 0 1188700 -439.31857 -439.31857 4.8206125 -0.15085784 8.4931265 6.1195688 -439.31857 0 1188800 -439.31858 -439.31858 0.66952524 -3.4137531 0.093028572 5.3293003 -439.31858 0 1188900 -439.31859 -439.31859 6.1405789 7.4970959 3.5889671 7.3356737 -439.31859 0 1189000 -439.31859 -439.31859 -0.72593219 -0.021542414 -2.0060333 -0.15022087 -439.31859 0 1189100 -439.31859 -439.31859 -0.58689459 -1.0909997 -0.21688355 -0.45280056 -439.31859 0 1189200 -439.31859 -439.31859 -0.10881836 -0.2765536 0.067526222 -0.1174277 -439.31859 0 1189300 -439.31859 -439.31859 -0.0052639804 -0.0056103308 0.0016677998 -0.01184941 -439.31859 0 1189400 -439.31859 -439.31859 0.002191524 0.14486721 -0.045007555 -0.093285081 -439.31859 0 1189500 -439.31859 -439.31859 2.9868555e-05 4.1863836e-05 9.4067947e-06 3.8335034e-05 -439.31859 0 1189552 -439.31859 -439.31859 6.587984e-07 8.4223986e-07 8.4740682e-07 2.8674852e-07 -439.31859 0 Loop time of 0.70113 on 1 procs for 976 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 = -439.317364006 -439.318589103 -439.318589103 Force two-norm initial, final = 0.835438 1.51583e-09 Force max component initial, final = 0.6385 1.04136e-09 Final line search alpha, max atom move = 1 1.04136e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51998 | 0.51998 | 0.51998 | 0.0 | 74.16 Neigh | 0.065145 | 0.065145 | 0.065145 | 0.0 | 9.29 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 3.97 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.04 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.12 Other | | 0.08705 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 146 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 : 1189552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189552 -439.30029 -439.30029 311.23389 -99.77872 579.62072 453.85966 -439.30029 0 1189600 -439.30225 -439.30225 -0.62436651 -1.2485673 -4.1078953 3.4833631 -439.30225 0 1189700 -439.30231 -439.30231 6.2200759 5.9177577 14.877971 -2.135501 -439.30231 0 1189800 -439.30231 -439.30231 -0.28273941 -2.0409995 0.11833584 1.0744454 -439.30231 0 1189900 -439.30231 -439.30231 -0.16157253 -2.3235539 -0.1088826 1.9477189 -439.30231 0 1190000 -439.30232 -439.30232 0.030292458 0.15743086 -0.030413942 -0.036139545 -439.30232 0 1190100 -439.30232 -439.30232 0.024356404 0.023650042 0.059670796 -0.010251628 -439.30232 0 1190200 -439.30232 -439.30232 0.0033492012 0.001896635 -0.0032443239 0.011395293 -439.30232 0 1190300 -439.30232 -439.30232 -0.0041487933 -0.0075390676 0.0014484403 -0.0063557528 -439.30232 0 1190400 -439.30232 -439.30232 4.4135825e-08 4.842378e-05 -4.2126163e-05 -6.1652101e-06 -439.30232 0 1190500 -439.30232 -439.30232 -2.3036259e-07 -1.1030682e-06 2.485663e-07 1.6341416e-07 -439.30232 0 1190565 -439.30232 -439.30232 7.0705482e-09 6.2401704e-09 6.4130474e-10 1.433017e-08 -439.30232 0 Loop time of 0.522782 on 1 procs for 1013 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 = -439.300285333 -439.302315094 -439.302315094 Force two-norm initial, final = 0.930202 2.67308e-11 Force max component initial, final = 0.712713 1.76209e-11 Final line search alpha, max atom move = 1 1.76209e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42239 | 0.42239 | 0.42239 | 0.0 | 80.80 Neigh | 0.026014 | 0.026014 | 0.026014 | 0.0 | 4.98 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 3.68 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.04 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.18 Other | | 0.05401 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1190565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190565 -439.26278 -439.26278 484.33839 114.79413 679.91712 658.30394 -439.26278 0 1190600 -439.26592 -439.26592 9.1160906 8.0324904 7.5480961 11.767685 -439.26592 0 1190700 -439.26605 -439.26605 -0.11177236 -0.51707749 0.088236615 0.093523806 -439.26605 0 1190800 -439.26605 -439.26605 -0.1099494 0.11061771 -0.63263308 0.19216716 -439.26605 0 1190900 -439.26605 -439.26605 2.7248772 3.7707035 1.9337049 2.4702232 -439.26605 0 1191000 -439.26605 -439.26605 0.017219456 0.10767685 0.047849485 -0.10386796 -439.26605 0 1191033 -439.26605 -439.26605 -0.0071626168 -0.043878175 0.012239154 0.010151171 -439.26605 0 Loop time of 0.250658 on 1 procs for 468 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 = -439.262776602 -439.266050559 -439.266050559 Force two-norm initial, final = 1.19451 7.86863e-05 Force max component initial, final = 0.836178 5.39924e-05 Final line search alpha, max atom move = 1 5.39924e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17537 | 0.17537 | 0.17537 | 0.0 | 69.97 Neigh | 0.036997 | 0.036997 | 0.036997 | 0.0 | 14.76 Comm | 0.011171 | 0.011171 | 0.011171 | 0.0 | 4.46 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.16 Other | | 0.0266 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 148 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 : 1191033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191033 -439.21131 -439.21131 548.27588 168.73213 731.49858 744.59692 -439.21131 0 1191100 -439.21505 -439.21505 12.248714 15.819395 7.6702695 13.256477 -439.21505 0 1191200 -439.21518 -439.21518 11.473161 5.1255609 16.633058 12.660864 -439.21518 0 1191300 -439.2152 -439.2152 -0.85801558 -2.2230356 -2.0344738 1.6834627 -439.2152 0 1191400 -439.2152 -439.2152 -0.010407281 -0.046391048 -0.0036756368 0.018844841 -439.2152 0 1191500 -439.2152 -439.2152 0.0069909068 0.023713702 0.040455207 -0.043196189 -439.2152 0 1191535 -439.2152 -439.2152 -0.024190652 -0.031591187 -0.020726815 -0.020253954 -439.2152 0 Loop time of 0.264314 on 1 procs for 502 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 = -439.211305709 -439.215201054 -439.215201054 Force two-norm initial, final = 1.3236 5.35567e-05 Force max component initial, final = 0.915963 3.88838e-05 Final line search alpha, max atom move = 1 3.88838e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17545 | 0.17545 | 0.17545 | 0.0 | 66.38 Neigh | 0.048194 | 0.048194 | 0.048194 | 0.0 | 18.23 Comm | 0.012286 | 0.012286 | 0.012286 | 0.0 | 4.65 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.05 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.17 Other | | 0.0278 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 198 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 : 1191535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191535 -439.15285 -439.15285 505.46559 113.09371 696.13061 707.17246 -439.15285 0 1191600 -439.15629 -439.15629 -3.6319997 -0.4490973 -0.83959743 -9.6073043 -439.15629 0 1191700 -439.15641 -439.15641 -4.0186 2.2645462 -10.49918 -3.8211662 -439.15641 0 1191800 -439.15641 -439.15641 0.21792528 -2.30686 -0.16786509 3.1285009 -439.15641 0 1191900 -439.15641 -439.15641 0.00023016653 0.0064676076 0.00032206031 -0.0060991683 -439.15641 0 1191980 -439.15641 -439.15641 -0.0022729648 -0.0029136123 -0.0018973146 -0.0020079675 -439.15641 0 Loop time of 0.237805 on 1 procs for 445 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 = -439.152849615 -439.156410865 -439.156410865 Force two-norm initial, final = 1.24964 5.13351e-06 Force max component initial, final = 0.870195 3.5873e-06 Final line search alpha, max atom move = 1 3.5873e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16827 | 0.16827 | 0.16827 | 0.0 | 70.76 Neigh | 0.030432 | 0.030432 | 0.030432 | 0.0 | 12.80 Comm | 0.010735 | 0.010735 | 0.010735 | 0.0 | 4.51 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.18 Other | | 0.02785 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1191980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191980 -439.09758 -439.09758 392.44032 1.0875562 589.39657 586.83684 -439.09758 0 1192000 -439.09984 -439.09984 -72.541214 -45.603515 -37.923849 -134.09628 -439.09984 0 1192100 -439.10011 -439.10011 -8.7957414 -6.1781781 -8.8472421 -11.361804 -439.10011 0 1192200 -439.10013 -439.10013 2.5842658 0.95354536 -2.5234917 9.3227437 -439.10013 0 1192300 -439.10013 -439.10013 -0.040935002 -0.21544552 0.0055100558 0.087130457 -439.10013 0 1192400 -439.10013 -439.10013 -0.01987496 -0.025069143 0.032577951 -0.067133689 -439.10013 0 1192500 -439.10013 -439.10013 -0.028568102 -0.023707804 -0.0029514483 -0.059045052 -439.10013 0 1192600 -439.10013 -439.10013 -0.0057705449 0.0012680192 -0.0043740722 -0.014205582 -439.10013 0 1192700 -439.10013 -439.10013 -0.0029248376 -0.017028016 -0.022628171 0.030881673 -439.10013 0 1192800 -439.10013 -439.10013 -3.4093124e-06 -0.00018758538 0.00011940234 5.795511e-05 -439.10013 0 1192900 -439.10013 -439.10013 -3.4172689e-08 4.2432338e-07 -2.9366195e-07 -2.331795e-07 -439.10013 0 1193000 -439.10013 -439.10013 -4.7167283e-09 -9.4422733e-09 -5.4666517e-09 7.5874018e-10 -439.10013 0 1193090 -439.10013 -439.10013 2.3100405e-11 -2.0071886e-09 -1.0351537e-09 3.1116436e-09 -439.10013 0 Loop time of 0.588686 on 1 procs for 1110 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 = -439.097582334 -439.100129221 -439.100129221 Force two-norm initial, final = 1.03964 8.0288e-12 Force max component initial, final = 0.725495 3.83046e-12 Final line search alpha, max atom move = 1 3.83046e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41117 | 0.41117 | 0.41117 | 0.0 | 69.85 Neigh | 0.031491 | 0.031491 | 0.031491 | 0.0 | 5.35 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 3.67 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.04 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.16 Other | | 0.1233 | | | 20.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 138 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 : 1193090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193090 -439.05564 -439.05564 241.40061 -90.328201 403.64653 410.8835 -439.05564 0 1193100 -439.05659 -439.05659 -75.085644 -100.27471 -120.90154 -4.0806762 -439.05659 0 1193200 -439.05692 -439.05692 -4.5659079 0.3156296 -9.8227959 -4.1905575 -439.05692 0 1193300 -439.05693 -439.05693 4.6098333 2.4503277 6.7630343 4.6161378 -439.05693 0 1193400 -439.05693 -439.05693 -0.49246543 -0.56725159 -0.50392393 -0.40622077 -439.05693 0 1193500 -439.05693 -439.05693 -0.047054041 0.061782307 -0.22890628 0.025961855 -439.05693 0 1193600 -439.05693 -439.05693 -0.023391086 0.0003993523 -0.005409798 -0.065162813 -439.05693 0 1193673 -439.05693 -439.05693 0.0059414144 0.0080056985 0.0097674892 5.1055484e-05 -439.05693 0 Loop time of 0.260053 on 1 procs for 583 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 = -439.055642273 -439.056934417 -439.056934417 Force two-norm initial, final = 0.728252 1.97703e-05 Force max component initial, final = 0.505899 1.20252e-05 Final line search alpha, max atom move = 1 1.20252e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19193 | 0.19193 | 0.19193 | 0.0 | 73.80 Neigh | 0.025484 | 0.025484 | 0.025484 | 0.0 | 9.80 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 4.46 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.04 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.19 Other | | 0.03045 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 105 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 : 1193673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193673 -439.0303 -439.0303 106.05674 -117.28439 192.0196 243.43502 -439.0303 0 1193700 -439.03062 -439.03062 -51.958391 9.3165826 -24.487254 -140.7045 -439.03062 0 1193800 -439.03066 -439.03066 4.4865104 5.3324652 1.7990148 6.3280513 -439.03066 0 1193900 -439.03067 -439.03067 -2.8491853 -1.7667037 -3.3137662 -3.467086 -439.03067 0 1194000 -439.03067 -439.03067 0.074053745 -0.016816371 0.00033248952 0.23864512 -439.03067 0 1194100 -439.03067 -439.03067 0.0018245156 0.018673401 -0.0049688593 -0.0082309952 -439.03067 0 1194200 -439.03067 -439.03067 3.7842827e-05 9.2162898e-05 2.170173e-05 -3.36148e-07 -439.03067 0 1194290 -439.03067 -439.03067 2.2270596e-05 -7.3410081e-06 2.4853012e-05 4.9299783e-05 -439.03067 0 Loop time of 0.263594 on 1 procs for 617 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 = -439.030295796 -439.030667475 -439.030667475 Force two-norm initial, final = 0.413 6.96919e-08 Force max component initial, final = 0.299782 6.07081e-08 Final line search alpha, max atom move = 1 6.07081e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1996 | 0.1996 | 0.1996 | 0.0 | 75.72 Neigh | 0.018745 | 0.018745 | 0.018745 | 0.0 | 7.11 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 4.44 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.21 Other | | 0.03287 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1194290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194290 -439.01843 -439.01843 32.915065 -80.243994 42.645276 136.34391 -439.01843 0 1194300 -439.01848 -439.01848 -24.700175 -34.178116 -33.530344 -6.3920631 -439.01848 0 1194400 -439.01851 -439.01851 0.32129741 -0.0087132759 -0.041321722 1.0139272 -439.01851 0 1194500 -439.01851 -439.01851 -0.13266162 -0.16779959 -0.13679192 -0.093393362 -439.01851 0 1194600 -439.01851 -439.01851 0.05636464 0.22665427 0.059236361 -0.11679671 -439.01851 0 1194700 -439.01851 -439.01851 -0.014630353 -0.043698267 -0.16076481 0.16057202 -439.01851 0 1194800 -439.01851 -439.01851 -7.0110541e-05 -7.6050623e-05 -5.7183862e-05 -7.7097137e-05 -439.01851 0 1194807 -439.01851 -439.01851 2.461196e-05 0.00039624542 -0.00018599219 -0.00013641736 -439.01851 0 Loop time of 0.339106 on 1 procs for 517 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 = -439.018425053 -439.018513385 -439.018513385 Force two-norm initial, final = 0.203777 5.66254e-07 Force max component initial, final = 0.167916 4.88054e-07 Final line search alpha, max atom move = 1 4.88054e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24437 | 0.24437 | 0.24437 | 0.0 | 72.06 Neigh | 0.014626 | 0.014626 | 0.014626 | 0.0 | 4.31 Comm | 0.010269 | 0.010269 | 0.010269 | 0.0 | 3.03 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.04 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.15 Other | | 0.06921 | | | 20.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1194807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194807 -439.01709 -439.01709 26.593371 -5.2873984 3.0140016 82.05351 -439.01709 0 1194900 -439.01711 -439.01711 -0.21162626 -0.044217405 -0.14691708 -0.44374429 -439.01711 0 1195000 -439.01711 -439.01711 -0.34618019 0.29897111 -0.46477249 -0.87273918 -439.01711 0 1195100 -439.01711 -439.01711 -0.17117418 -0.37940935 -0.18975183 0.05563863 -439.01711 0 1195200 -439.01711 -439.01711 0.00041998155 0.0015968688 -0.0018140205 0.0014770964 -439.01711 0 1195300 -439.01711 -439.01711 5.1625129e-05 4.2343247e-05 7.0082862e-05 4.2449279e-05 -439.01711 0 1195400 -439.01711 -439.01711 1.2844866e-07 7.6036829e-08 1.0269859e-07 2.0661058e-07 -439.01711 0 1195500 -439.01711 -439.01711 2.8502252e-09 2.0861675e-09 5.2500058e-09 1.2145022e-09 -439.01711 0 1195517 -439.01711 -439.01711 -6.4862895e-10 -4.7200798e-10 3.8966007e-10 -1.863539e-09 -439.01711 0 Loop time of 0.283463 on 1 procs for 710 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 = -439.01708996 -439.01710873 -439.01710873 Force two-norm initial, final = 0.101905 2.93702e-12 Force max component initial, final = 0.101056 2.29502e-12 Final line search alpha, max atom move = 1 2.29502e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22671 | 0.22671 | 0.22671 | 0.0 | 79.98 Neigh | 0.0070634 | 0.0070634 | 0.0070634 | 0.0 | 2.49 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 4.12 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.06 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.21 Other | | 0.03725 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1195517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195517 -439.026 -439.026 29.718522 75.412545 -19.581469 33.32449 -439.026 0 1195600 -439.02602 -439.02602 -0.29796408 -0.97425003 0.095652297 -0.015294503 -439.02602 0 1195700 -439.02602 -439.02602 0.14453955 0.71501592 -0.37837533 0.096978069 -439.02602 0 1195800 -439.02602 -439.02602 0.0822771 0.082702737 0.0065276469 0.15760092 -439.02602 0 1195900 -439.02602 -439.02602 -0.0064013202 0.0056984355 -0.015078548 -0.0098238477 -439.02602 0 1196000 -439.02602 -439.02602 -0.0039105427 -0.0014377184 -0.016143975 0.005850065 -439.02602 0 1196100 -439.02602 -439.02602 -7.7449986e-07 1.8912968e-05 5.8946427e-06 -2.7131111e-05 -439.02602 0 1196200 -439.02602 -439.02602 1.1580406e-05 -4.6019666e-06 1.9761238e-05 1.9581947e-05 -439.02602 0 1196269 -439.02602 -439.02602 8.9638029e-07 1.7488101e-06 1.0677771e-06 -1.2744635e-07 -439.02602 0 Loop time of 0.458137 on 1 procs for 752 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 = -439.026001273 -439.026018556 -439.026018556 Force two-norm initial, final = 0.105133 2.53449e-09 Force max component initial, final = 0.0928781 2.15372e-09 Final line search alpha, max atom move = 1 2.15372e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3629 | 0.3629 | 0.3629 | 0.0 | 79.21 Neigh | 0.002265 | 0.002265 | 0.002265 | 0.0 | 0.49 Comm | 0.036565 | 0.036565 | 0.036565 | 0.0 | 7.98 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.04 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.15 Other | | 0.05553 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1196269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196269 -439.04792 -439.04792 -27.657478 119.62452 -136.67645 -65.920507 -439.04792 0 1196300 -439.04803 -439.04803 1.7101286 1.2457927 0.95915001 2.9254431 -439.04803 0 1196400 -439.04804 -439.04804 0.18396659 0.31779091 -0.1797245 0.41383336 -439.04804 0 1196500 -439.04804 -439.04804 0.24371728 -0.10066398 0.31839284 0.51342298 -439.04804 0 1196600 -439.04804 -439.04804 0.013440274 0.082544349 -0.067258944 0.025035416 -439.04804 0 1196700 -439.04804 -439.04804 -0.00064191876 0.0026885682 -0.0032225722 -0.0013917523 -439.04804 0 1196730 -439.04804 -439.04804 0.00011989608 0.0016765965 -0.0018385369 0.00052162859 -439.04804 0 Loop time of 0.39881 on 1 procs for 461 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 = -439.047918095 -439.048037515 -439.048037515 Force two-norm initial, final = 0.240848 1.22091e-05 Force max component initial, final = 0.168333 3.27474e-06 Final line search alpha, max atom move = 1 3.27474e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31228 | 0.31228 | 0.31228 | 0.0 | 78.30 Neigh | 0.017597 | 0.017597 | 0.017597 | 0.0 | 4.41 Comm | 0.030811 | 0.030811 | 0.030811 | 0.0 | 7.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.10 Other | | 0.03762 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1196730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196730 -439.08513 -439.08513 -177.99454 70.343234 -357.18399 -247.14287 -439.08513 0 1196800 -439.0859 -439.0859 19.638548 28.941124 26.367229 3.6072924 -439.0859 0 1196900 -439.08591 -439.08591 -0.40263232 -0.54621737 1.1927669 -1.8544465 -439.08591 0 1197000 -439.08591 -439.08591 -0.53571921 -0.6507635 -0.7789452 -0.17744893 -439.08591 0 1197100 -439.08591 -439.08591 0.049303364 0.10164115 0.17153171 -0.12526277 -439.08591 0 1197200 -439.08591 -439.08591 0.034017085 0.0234244 0.073398152 0.0052287036 -439.08591 0 1197300 -439.08591 -439.08591 0.028518354 0.0078988032 0.026151225 0.051505032 -439.08591 0 1197400 -439.08591 -439.08591 0.0024911625 0.0027645599 -0.0029118587 0.0076207863 -439.08591 0 1197500 -439.08591 -439.08591 -0.0012633713 -0.0012237875 -0.0012620292 -0.0013042972 -439.08591 0 1197600 -439.08591 -439.08591 -4.7475295e-08 -5.6308138e-08 -4.9501827e-08 -3.6615919e-08 -439.08591 0 1197700 -439.08591 -439.08591 1.8571031e-09 -6.5596813e-10 2.2360707e-09 3.9912069e-09 -439.08591 0 1197800 -439.08591 -439.08591 4.1044995e-11 8.6838048e-10 1.1979041e-09 -1.9431496e-09 -439.08591 0 1197900 -439.08591 -439.08591 5.2747263e-10 -7.8610923e-10 7.8248872e-10 1.5860384e-09 -439.08591 0 1197950 -439.08591 -439.08591 -5.3111744e-11 -1.7886517e-09 -1.1409758e-10 1.743414e-09 -439.08591 0 Loop time of 0.714516 on 1 procs for 1220 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 = -439.085130733 -439.085912801 -439.085912801 Force two-norm initial, final = 0.550993 3.32274e-12 Force max component initial, final = 0.4399 2.20211e-12 Final line search alpha, max atom move = 1 2.20211e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49921 | 0.49921 | 0.49921 | 0.0 | 69.87 Neigh | 0.051354 | 0.051354 | 0.051354 | 0.0 | 7.19 Comm | 0.046823 | 0.046823 | 0.046823 | 0.0 | 6.55 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.04 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.15 Other | | 0.1158 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 106 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 : 1197950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197950 -439.13483 -439.13483 -359.03961 -55.315859 -575.07872 -446.72426 -439.13483 0 1198000 -439.13663 -439.13663 6.9955628 27.567818 -14.646296 8.0651665 -439.13663 0 1198100 -439.13668 -439.13668 -1.1659295 -2.2218457 -1.1136795 -0.16226324 -439.13668 0 1198200 -439.13668 -439.13668 -0.13147245 0.34151337 -0.83698533 0.10105462 -439.13668 0 1198300 -439.13668 -439.13668 0.20452539 0.26243543 0.21023212 0.14090861 -439.13668 0 1198400 -439.13668 -439.13668 0.010037289 0.013715776 0.012000439 0.0043956516 -439.13668 0 1198500 -439.13668 -439.13668 -4.9111568e-05 0.0003036154 -1.209922e-05 -0.00043885088 -439.13668 0 1198600 -439.13668 -439.13668 -0.00020218761 -0.00013784284 -0.00014320029 -0.00032551971 -439.13668 0 1198700 -439.13668 -439.13668 8.4127485e-07 5.9228076e-07 1.055911e-06 8.7563275e-07 -439.13668 0 1198800 -439.13668 -439.13668 -4.7247309e-09 -3.060002e-08 2.5968885e-09 1.3828939e-08 -439.13668 0 1198900 -439.13668 -439.13668 3.8686208e-09 8.9540029e-09 -4.1502209e-09 6.8020802e-09 -439.13668 0 1198948 -439.13668 -439.13668 4.1283895e-10 -4.0863801e-10 2.0057314e-09 -3.5857652e-10 -439.13668 0 Loop time of 0.436488 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 = -439.134829509 -439.136680414 -439.136680414 Force two-norm initial, final = 0.913325 2.68116e-12 Force max component initial, final = 0.70816 2.4703e-12 Final line search alpha, max atom move = 1 2.4703e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33672 | 0.33672 | 0.33672 | 0.0 | 77.14 Neigh | 0.02585 | 0.02585 | 0.02585 | 0.0 | 5.92 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 4.23 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.19 Other | | 0.05442 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1198948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198948 -439.18768 -439.18768 -477.6959 -171.76561 -690.13174 -571.19036 -439.18768 0 1199000 -439.19032 -439.19032 16.342542 29.988832 60.41751 -41.378717 -439.19032 0 1199100 -439.1904 -439.1904 -1.1358962 -2.9220313 -1.593724 1.1080666 -439.1904 0 1199200 -439.19041 -439.19041 0.04810727 -0.48599724 1.2614762 -0.63115711 -439.19041 0 1199300 -439.19041 -439.19041 0.15926356 -0.47098443 0.29360638 0.65516873 -439.19041 0 1199400 -439.19041 -439.19041 -0.039589661 -0.076224881 0.015860204 -0.058404307 -439.19041 0 1199500 -439.19041 -439.19041 0.012338533 -0.055924787 0.067420059 0.025520327 -439.19041 0 1199600 -439.19041 -439.19041 -0.0099608266 -0.012244044 0.00033375527 -0.017972191 -439.19041 0 1199700 -439.19041 -439.19041 0.00035676861 0.00035157327 0.00047633305 0.00024239951 -439.19041 0 1199800 -439.19041 -439.19041 4.7275376e-07 2.6349992e-06 -2.7437391e-07 -9.4236404e-07 -439.19041 0 1199844 -439.19041 -439.19041 1.20156e-07 1.0923574e-07 1.221339e-07 1.2909837e-07 -439.19041 0 Loop time of 0.428302 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 = -439.187675788 -439.190410493 -439.190410493 Force two-norm initial, final = 1.14056 2.98098e-10 Force max component initial, final = 0.849641 1.58898e-10 Final line search alpha, max atom move = 1 1.58898e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32439 | 0.32439 | 0.32439 | 0.0 | 75.74 Neigh | 0.035327 | 0.035327 | 0.035327 | 0.0 | 8.25 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 4.14 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.05 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.18 Other | | 0.04986 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 143 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 : 1199844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199844 -439.23374 -439.23374 -500.6393 -204.21378 -700.29535 -597.40877 -439.23374 0 1199900 -439.23658 -439.23658 11.154666 -3.9864349 3.3896527 34.06078 -439.23658 0 1200000 -439.23665 -439.23665 1.5413174 3.4545011 1.0928255 0.076625595 -439.23665 0 1200100 -439.23665 -439.23665 0.68795098 -0.16958557 1.499795 0.73364353 -439.23665 0 1200200 -439.23665 -439.23665 -0.72116877 -0.50914931 -0.2309284 -1.4234286 -439.23665 0 1200282 -439.23665 -439.23665 -0.073918576 -0.088105395 -0.057226857 -0.076423475 -439.23665 0 Loop time of 0.207751 on 1 procs for 438 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 = -439.233743075 -439.236647709 -439.236647709 Force two-norm initial, final = 1.17896 0.000171821 Force max component initial, final = 0.861912 0.000108389 Final line search alpha, max atom move = 1 0.000108389 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15118 | 0.15118 | 0.15118 | 0.0 | 72.77 Neigh | 0.02426 | 0.02426 | 0.02426 | 0.0 | 11.68 Comm | 0.0091553 | 0.0091553 | 0.0091553 | 0.0 | 4.41 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.19 Other | | 0.02269 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1200282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200282 -439.26665 -439.26665 -438.56255 -142.09469 -633.97087 -539.6221 -439.26665 0 1200300 -439.26881 -439.26881 -20.298527 -32.308891 -35.6672 7.0805099 -439.26881 0 1200400 -439.26905 -439.26905 -7.7700649 -6.5842947 -22.926808 6.2009076 -439.26905 0 1200500 -439.26906 -439.26906 -1.7756798 -0.22394528 -2.6112918 -2.4918024 -439.26906 0 1200600 -439.26906 -439.26906 -0.074356367 -0.0099447504 -0.18764922 -0.025475127 -439.26906 0 1200700 -439.26906 -439.26906 -0.00048038745 -0.00074437143 -0.00097875507 0.00028196415 -439.26906 0 1200800 -439.26906 -439.26906 -0.013154422 -0.010110206 -0.014238888 -0.015114171 -439.26906 0 1200900 -439.26906 -439.26906 -3.6143899e-05 6.4074871e-05 -9.1509017e-05 -8.099755e-05 -439.26906 0 1201000 -439.26906 -439.26906 5.4946587e-06 4.9288868e-06 7.0844451e-06 4.4706443e-06 -439.26906 0 1201100 -439.26906 -439.26906 -3.0047054e-08 -2.8051952e-08 -4.5523068e-08 -1.6566142e-08 -439.26906 0 1201200 -439.26906 -439.26906 -1.9974025e-10 2.6249614e-09 -2.2474306e-09 -9.7675155e-10 -439.26906 0 1201300 -439.26906 -439.26906 -3.6460149e-09 -2.63479e-09 -3.8023205e-09 -4.5009341e-09 -439.26906 0 Loop time of 0.465658 on 1 procs for 1018 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 = -439.266646493 -439.269058659 -439.269058659 Force two-norm initial, final = 1.05611 8.50648e-12 Force max component initial, final = 0.780064 5.53706e-12 Final line search alpha, max atom move = 1 5.53706e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36096 | 0.36096 | 0.36096 | 0.0 | 77.52 Neigh | 0.025709 | 0.025709 | 0.025709 | 0.0 | 5.52 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 4.30 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.06 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.22 Other | | 0.05767 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 111 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 : 1201300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201300 -439.28249 -439.28249 -295.42664 52.363633 -539.72676 -398.9168 -439.28249 0 1201400 -439.28398 -439.28398 -8.8177034 -18.832884 5.510554 -13.13078 -439.28398 0 1201500 -439.28399 -439.28399 1.7342017 4.7409459 -0.83037136 1.2920305 -439.28399 0 1201600 -439.28399 -439.28399 -0.026590036 -0.48190707 0.22429562 0.17784135 -439.28399 0 1201700 -439.28399 -439.28399 0.05369177 0.044893921 0.024692475 0.091488912 -439.28399 0 1201800 -439.28399 -439.28399 0.00028261855 0.00027908113 0.00026894779 0.00029982673 -439.28399 0 1201900 -439.28399 -439.28399 4.9114631e-07 7.5001429e-07 6.136369e-07 1.0978774e-07 -439.28399 0 1202000 -439.28399 -439.28399 -3.5406016e-08 6.4450231e-08 -1.0014347e-07 -7.0524814e-08 -439.28399 0 1202065 -439.28399 -439.28399 3.0200215e-09 -4.0164942e-08 1.1747832e-08 3.7477174e-08 -439.28399 0 Loop time of 0.337749 on 1 procs for 765 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 = -439.282490974 -439.283989886 -439.283989886 Force two-norm initial, final = 0.840343 6.93009e-11 Force max component initial, final = 0.663945 4.93848e-11 Final line search alpha, max atom move = 1 4.93848e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26193 | 0.26193 | 0.26193 | 0.0 | 77.55 Neigh | 0.020477 | 0.020477 | 0.020477 | 0.0 | 6.06 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 4.09 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.04 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.18 Other | | 0.04081 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1202065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202065 -439.27717 -439.27717 -34.442782 423.25141 -412.8845 -113.69525 -439.27717 0 1202100 -439.27786 -439.27786 6.4195723 9.9732128 3.5397847 5.7457195 -439.27786 0 1202200 -439.27788 -439.27788 0.43000596 0.21510565 -0.047332321 1.1222445 -439.27788 0 1202300 -439.27789 -439.27789 -2.4016018 -3.2628018 1.0324117 -4.9744154 -439.27789 0 1202400 -439.27789 -439.27789 -0.58489786 -1.3907262 -0.11672407 -0.24724331 -439.27789 0 1202500 -439.27789 -439.27789 -1.4096451e-05 -1.9661107e-05 -0.00010247097 7.9842719e-05 -439.27789 0 1202600 -439.27789 -439.27789 2.5925579e-08 2.5330284e-07 5.4354209e-07 -7.190682e-07 -439.27789 0 1202700 -439.27789 -439.27789 -2.2741471e-08 -1.5076021e-08 -2.16924e-08 -3.1455992e-08 -439.27789 0 1202782 -439.27789 -439.27789 -1.0978258e-09 1.0363899e-09 -4.8375591e-09 5.0769171e-10 -439.27789 0 Loop time of 0.318831 on 1 procs for 717 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 = -439.277174165 -439.277885442 -439.277885442 Force two-norm initial, final = 0.744881 6.65317e-12 Force max component initial, final = 0.520581 5.95297e-12 Final line search alpha, max atom move = 1 5.95297e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25223 | 0.25223 | 0.25223 | 0.0 | 79.11 Neigh | 0.012985 | 0.012985 | 0.012985 | 0.0 | 4.07 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 4.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.20 Other | | 0.03999 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1202782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202782 -439.24513 -439.24513 349.20733 930.58767 -262.0111 379.04543 -439.24513 0 1202800 -439.24767 -439.24767 -2.1127178 -23.751059 -20.31825 37.731155 -439.24767 0 1202900 -439.24777 -439.24777 4.8800136 2.7435446 5.5284127 6.3680833 -439.24777 0 1203000 -439.2478 -439.2478 -0.096562697 -13.631893 10.786507 2.5556979 -439.2478 0 1203100 -439.2478 -439.2478 0.22733636 0.27804508 0.11117917 0.29278482 -439.2478 0 1203200 -439.2478 -439.2478 -0.063332342 -0.10438988 -0.19064355 0.10503641 -439.2478 0 1203300 -439.2478 -439.2478 -0.0072107315 -0.0085786722 -0.0057102818 -0.0073432406 -439.2478 0 1203400 -439.2478 -439.2478 -4.5948703e-05 2.7095933e-05 0.00078712163 -0.00095206368 -439.2478 0 1203500 -439.2478 -439.2478 -4.4342361e-06 -4.6120571e-05 7.767763e-06 2.50501e-05 -439.2478 0 1203600 -439.2478 -439.2478 -5.2476987e-08 1.7506486e-07 -1.0964602e-07 -2.228498e-07 -439.2478 0 1203700 -439.2478 -439.2478 -4.4156161e-09 -6.2959604e-09 -5.4379728e-09 -1.512915e-09 -439.2478 0 1203800 -439.2478 -439.2478 -6.8856738e-10 -1.9710514e-09 -2.5069674e-09 2.4123166e-09 -439.2478 0 1203820 -439.2478 -439.2478 2.9025113e-09 3.5629813e-09 3.6782701e-09 1.4662824e-09 -439.2478 0 Loop time of 0.472428 on 1 procs for 1038 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 = -439.245131038 -439.24779798 -439.24779798 Force two-norm initial, final = 1.29107 6.67027e-12 Force max component initial, final = 1.14456 4.52771e-12 Final line search alpha, max atom move = 1 4.52771e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3664 | 0.3664 | 0.3664 | 0.0 | 77.56 Neigh | 0.027379 | 0.027379 | 0.027379 | 0.0 | 5.80 Comm | 0.019556 | 0.019556 | 0.019556 | 0.0 | 4.14 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.06 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.20 Other | | 0.0579 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 111 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 : 1203820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203820 -439.18724 -439.18724 680.83368 1311.1696 -130.83586 862.16727 -439.18724 0 1203900 -439.19403 -439.19403 -47.826713 -51.41338 -71.399542 -20.667217 -439.19403 0 1204000 -439.19407 -439.19407 -7.259282 -3.3424774 -11.802114 -6.6332545 -439.19407 0 1204100 -439.19408 -439.19408 2.4052332 3.0949822 1.3574958 2.7632217 -439.19408 0 1204200 -439.19408 -439.19408 0.043264107 0.35833897 -0.12084142 -0.10770522 -439.19408 0 1204300 -439.19408 -439.19408 0.04521977 -0.014490313 0.056363505 0.093786119 -439.19408 0 1204400 -439.19408 -439.19408 0.075690269 0.10707589 0.058924711 0.061070208 -439.19408 0 1204500 -439.19408 -439.19408 0.063465599 0.043388581 0.085429137 0.06157908 -439.19408 0 1204600 -439.19408 -439.19408 -0.0029792985 -0.0024498753 -0.003149418 -0.0033386021 -439.19408 0 1204700 -439.19408 -439.19408 -0.00014332514 -0.0019234805 0.0015118912 -1.8386121e-05 -439.19408 0 1204718 -439.19408 -439.19408 -0.0049299656 -0.0038661505 -0.0070988851 -0.0038248613 -439.19408 0 Loop time of 0.424708 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 = -439.187239748 -439.194081183 -439.194081183 Force two-norm initial, final = 1.96282 1.10286e-05 Force max component initial, final = 1.61294 8.7421e-06 Final line search alpha, max atom move = 1 8.7421e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32395 | 0.32395 | 0.32395 | 0.0 | 76.28 Neigh | 0.032062 | 0.032062 | 0.032062 | 0.0 | 7.55 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 4.23 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.05 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.19 Other | | 0.04971 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 138 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 : 1204718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204718 -439.11585 -439.11585 782.63899 1315.4907 -46.114284 1078.5405 -439.11585 0 1204800 -439.1253 -439.1253 44.404578 43.041198 46.238673 43.933863 -439.1253 0 1204900 -439.1254 -439.1254 -7.1775161 -8.6507545 -5.4591542 -7.4226396 -439.1254 0 1205000 -439.12542 -439.12542 0.2888785 -0.88724177 0.76356376 0.99031351 -439.12542 0 1205100 -439.12542 -439.12542 -0.064840259 -0.043914793 -0.13694273 -0.013663255 -439.12542 0 1205200 -439.12542 -439.12542 -0.12148856 0.11511988 -0.16064149 -0.31894407 -439.12542 0 1205300 -439.12542 -439.12542 -0.044204733 -0.096832409 -0.019106062 -0.016675729 -439.12542 0 1205400 -439.12542 -439.12542 -0.025028425 -0.052543728 -0.019527055 -0.0030144909 -439.12542 0 1205500 -439.12542 -439.12542 -0.00025526136 -0.0011265832 0.0008775965 -0.00051679743 -439.12542 0 1205600 -439.12542 -439.12542 -1.0846808e-05 -3.9964164e-06 -1.4358577e-05 -1.418543e-05 -439.12542 0 1205700 -439.12542 -439.12542 -3.3549687e-09 -8.9937956e-09 3.1144963e-10 -1.38256e-09 -439.12542 0 1205760 -439.12542 -439.12542 -2.1245083e-09 -8.9149664e-09 -1.8803624e-09 4.421804e-09 -439.12542 0 Loop time of 0.493308 on 1 procs for 1042 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 = -439.115850635 -439.125420602 -439.125420602 Force two-norm initial, final = 2.12789 1.46913e-11 Force max component initial, final = 1.61886 1.0965e-11 Final line search alpha, max atom move = 1 1.0965e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37663 | 0.37663 | 0.37663 | 0.0 | 76.35 Neigh | 0.038184 | 0.038184 | 0.038184 | 0.0 | 7.74 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 4.11 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.04 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.17 Other | | 0.05718 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1205760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205760 -439.04295 -439.04295 556.87634 692.06594 15.273794 963.28928 -439.04295 0 1205800 -439.04962 -439.04962 0.54520124 82.792771 -66.528341 -14.628826 -439.04962 0 1205900 -439.04996 -439.04996 -14.684413 -14.360895 -38.009492 8.3171484 -439.04996 0 1206000 -439.05 -439.05 -0.72530885 -3.9753653 0.10326808 1.6961707 -439.05 0 1206100 -439.05 -439.05 0.075447659 0.060266649 0.10013533 0.065940998 -439.05 0 1206200 -439.05 -439.05 0.0062089837 0.042251646 -0.0038717398 -0.019752955 -439.05 0 1206300 -439.05 -439.05 0.00037649363 0.00072926632 -0.00034092141 0.00074113598 -439.05 0 1206400 -439.05 -439.05 0.00078250459 0.0004925934 0.00080598856 0.0010489318 -439.05 0 1206500 -439.05 -439.05 4.1415321e-07 4.4440449e-07 5.9249659e-07 2.0555855e-07 -439.05 0 1206600 -439.05 -439.05 -3.5819527e-09 -5.9679263e-09 1.8358845e-09 -6.6138163e-09 -439.05 0 1206700 -439.05 -439.05 -6.8555143e-10 -2.4153264e-09 1.6060799e-09 -1.2474079e-09 -439.05 0 1206710 -439.05 -439.05 1.2388661e-09 7.889938e-10 1.7207549e-10 2.755529e-09 -439.05 0 Loop time of 0.488838 on 1 procs for 950 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 = -439.042951838 -439.050002763 -439.050002763 Force two-norm initial, final = 1.4972 3.88694e-12 Force max component initial, final = 1.186 3.39299e-12 Final line search alpha, max atom move = 1 3.39299e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36893 | 0.36893 | 0.36893 | 0.0 | 75.47 Neigh | 0.040365 | 0.040365 | 0.040365 | 0.0 | 8.26 Comm | 0.020453 | 0.020453 | 0.020453 | 0.0 | 4.18 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.05 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.18 Other | | 0.05799 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 159 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 : 1206710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206710 -438.95669 -438.95669 147.75471 -289.48183 49.867102 682.87887 -438.95669 0 1206800 -438.95989 -438.95989 -5.4723762 -5.7345761 -2.0333498 -8.6492028 -438.95989 0 1206900 -438.95994 -438.95994 -9.0477374 -9.3853063 -8.1540469 -9.6038589 -438.95994 0 1207000 -438.95994 -438.95994 2.0445839 1.0151064 2.9076888 2.2109564 -438.95994 0 1207100 -438.95994 -438.95994 -0.088087115 -0.42370649 0.66435138 -0.50490623 -438.95994 0 1207200 -438.95994 -438.95994 -0.02673572 0.036062517 -0.033637335 -0.082632343 -438.95994 0 1207300 -438.95994 -438.95994 -0.0064542872 -0.010944126 0.0017800223 -0.010198758 -438.95994 0 1207400 -438.95994 -438.95994 -0.0040856185 -0.0075331107 -0.003935972 -0.00078777302 -438.95994 0 1207500 -438.95994 -438.95994 7.893358e-06 6.2719458e-06 8.3608233e-06 9.0473049e-06 -438.95994 0 1207600 -438.95994 -438.95994 -6.3875437e-09 1.696174e-08 -4.6119297e-08 9.9949267e-09 -438.95994 0 1207673 -438.95994 -438.95994 1.7238096e-09 2.1995419e-09 4.9236693e-10 2.4795199e-09 -438.95994 0 Loop time of 0.441978 on 1 procs for 963 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 = -438.956693387 -438.95994146 -438.95994146 Force two-norm initial, final = 0.941772 6.74981e-12 Force max component initial, final = 0.841055 3.05289e-12 Final line search alpha, max atom move = 1 3.05289e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33621 | 0.33621 | 0.33621 | 0.0 | 76.07 Neigh | 0.03302 | 0.03302 | 0.03302 | 0.0 | 7.47 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 4.36 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.19 Other | | 0.05246 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 141 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 : 1207673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207673 -438.84784 -438.84784 -129.14962 -944.93846 27.449503 530.04011 -438.84784 0 1207700 -438.84979 -438.84979 80.046594 56.577386 36.227437 147.33496 -438.84979 0 1207800 -438.84996 -438.84996 -0.11939192 2.5830298 -10.294373 7.3531673 -438.84996 0 1207900 -438.84997 -438.84997 -0.38357246 -0.72355173 0.046114797 -0.47328044 -438.84997 0 1208000 -438.84997 -438.84997 -0.01569616 -0.028773634 -0.1249159 0.10660106 -438.84997 0 1208100 -438.84997 -438.84997 0.014311306 -0.052046927 0.099759736 -0.00477889 -438.84997 0 1208200 -438.84997 -438.84997 0.0016756978 0.0056282757 -0.00030295672 -0.00029822568 -438.84997 0 1208300 -438.84997 -438.84997 0.015773656 0.01731582 0.005682491 0.024322658 -438.84997 0 1208400 -438.84997 -438.84997 -0.011977191 -0.019404497 -0.0038292863 -0.012697789 -438.84997 0 1208500 -438.84997 -438.84997 1.2534163e-05 -8.7456735e-05 3.5996369e-05 8.9062855e-05 -438.84997 0 1208600 -438.84997 -438.84997 -3.5927049e-09 -1.2291342e-08 1.689674e-07 -1.6745417e-07 -438.84997 0 1208700 -438.84997 -438.84997 -7.9075576e-08 -8.941269e-09 -1.0306542e-07 -1.2522004e-07 -438.84997 0 1208800 -438.84997 -438.84997 -1.0538181e-10 2.7446977e-09 8.62167e-09 -1.1682513e-08 -438.84997 0 1208900 -438.84997 -438.84997 -7.5232264e-10 -2.0569381e-09 -2.2714938e-09 2.071464e-09 -438.84997 0 1208903 -438.84997 -438.84997 3.002178e-11 1.2709885e-10 7.0806403e-10 -7.4509755e-10 -438.84997 0 Loop time of 0.552347 on 1 procs for 1230 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 = -438.847835505 -438.849974509 -438.849974509 Force two-norm initial, final = 1.34309 1.70373e-12 Force max component initial, final = 1.16391 9.1721e-13 Final line search alpha, max atom move = 1 9.1721e-13 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43396 | 0.43396 | 0.43396 | 0.0 | 78.57 Neigh | 0.028157 | 0.028157 | 0.028157 | 0.0 | 5.10 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 3.98 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.06 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.18 Other | | 0.06688 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 123 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 : 1208903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208903 -438.73194 -438.73194 -152.91868 -1023.1309 -13.889547 578.26442 -438.73194 0 1209000 -438.73424 -438.73424 13.931926 4.355444 33.992298 3.4480352 -438.73424 0 1209100 -438.73427 -438.73427 -1.6701994 -3.8612617 -1.7145815 0.56524514 -438.73427 0 1209200 -438.73427 -438.73427 1.690531 2.1744781 0.51033814 2.3867767 -438.73427 0 1209300 -438.73427 -438.73427 -0.018549289 -0.040803004 -0.04344957 0.028604708 -438.73427 0 1209400 -438.73427 -438.73427 -4.1539883e-05 2.7268554e-05 -7.3157629e-05 -7.8730573e-05 -438.73427 0 1209500 -438.73427 -438.73427 -6.6872058e-07 -8.1500203e-07 -7.9589131e-07 -3.9526841e-07 -438.73427 0 1209600 -438.73427 -438.73427 -2.6950079e-08 -3.0943153e-08 9.2766023e-09 -5.9183686e-08 -438.73427 0 1209700 -438.73427 -438.73427 -4.4478658e-10 -5.8750759e-09 2.4468831e-09 2.093833e-09 -438.73427 0 1209800 -438.73427 -438.73427 -2.5136408e-09 -2.9195431e-09 -3.467064e-09 -1.1543151e-09 -438.73427 0 1209854 -438.73427 -438.73427 -1.0709418e-09 -1.0167754e-09 -5.3439868e-10 -1.6616513e-09 -438.73427 0 Loop time of 0.444218 on 1 procs for 951 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 = -438.731937029 -438.734272548 -438.734272548 Force two-norm initial, final = 1.45578 2.71219e-12 Force max component initial, final = 1.26012 2.04522e-12 Final line search alpha, max atom move = 1 2.04522e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3408 | 0.3408 | 0.3408 | 0.0 | 76.72 Neigh | 0.030116 | 0.030116 | 0.030116 | 0.0 | 6.78 Comm | 0.018343 | 0.018343 | 0.018343 | 0.0 | 4.13 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.05 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.19 Other | | 0.0539 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8515 Ave neighs/atom = 73.4052 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 : 1209854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209854 -438.75374 -438.75374 -10.687001 21.955987 90.951076 -144.96807 -438.75374 0 1209900 -438.75385 -438.75385 0.08125014 0.50365581 1.0286444 -1.2885498 -438.75385 0 1210000 -438.75386 -438.75386 -0.032759927 -0.092644188 -0.0023981386 -0.0032374533 -438.75386 0 1210100 -438.75386 -438.75386 -0.055738677 -0.01516931 -0.34844826 0.19640153 -438.75386 0 1210200 -438.75386 -438.75386 -0.018457479 0.036539073 0.027031163 -0.11894267 -438.75386 0 1210300 -438.75386 -438.75386 -0.0015755242 -0.015281587 0.0018173333 0.0087376809 -438.75386 0 1210400 -438.75386 -438.75386 -3.5914522e-05 -7.8691827e-06 -3.6824965e-05 -6.3049419e-05 -438.75386 0 1210500 -438.75386 -438.75386 2.3947565e-06 2.7828771e-06 1.8122019e-06 2.5891904e-06 -438.75386 0 1210566 -438.75386 -438.75386 6.8329209e-09 6.2345795e-09 1.212566e-07 -1.0699242e-07 -438.75386 0 Loop time of 0.300738 on 1 procs for 712 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 = -438.753740845 -438.753860795 -438.753860795 Force two-norm initial, final = 0.216175 3.88883e-10 Force max component initial, final = 0.178532 1.49317e-10 Final line search alpha, max atom move = 1 1.49317e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23784 | 0.23784 | 0.23784 | 0.0 | 79.08 Neigh | 0.01165 | 0.01165 | 0.01165 | 0.0 | 3.87 Comm | 0.012821 | 0.012821 | 0.012821 | 0.0 | 4.26 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.05 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.20 Other | | 0.03769 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1210566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210566 -438.64722 -438.64722 -44.303631 -779.74533 -20.929928 667.76436 -438.64722 0 1210600 -438.64961 -438.64961 22.078194 13.80755 -4.6929356 57.119969 -438.64961 0 1210700 -438.64978 -438.64978 -7.2683984 -12.517466 -15.902565 6.6148351 -438.64978 0 1210800 -438.64981 -438.64981 1.2347065 -1.5384737 8.8568919 -3.6142986 -438.64981 0 1210900 -438.64981 -438.64981 -2.7795975 -1.0979737 -6.0433441 -1.1974747 -438.64981 0 1211000 -438.64981 -438.64981 -0.097781375 -0.21975185 0.20187267 -0.27546494 -438.64981 0 1211100 -438.64981 -438.64981 -0.00095916854 0.00011884877 0.0014198325 -0.0044161869 -438.64981 0 1211200 -438.64981 -438.64981 0.00056237144 0.00056283474 0.00062901241 0.00049526719 -438.64981 0 1211300 -438.64981 -438.64981 -4.0223306e-06 -3.5635281e-06 -4.0325552e-06 -4.4709086e-06 -438.64981 0 1211400 -438.64981 -438.64981 4.9586997e-08 7.3910993e-08 1.3807718e-08 6.1042281e-08 -438.64981 0 1211500 -438.64981 -438.64981 2.0024045e-09 2.4915494e-09 2.4568783e-09 1.058786e-09 -438.64981 0 1211600 -438.64981 -438.64981 -9.2447423e-10 -1.7362676e-09 -1.8181053e-09 7.8095017e-10 -438.64981 0 1211700 -438.64981 -438.64981 -2.3300328e-10 -9.9061733e-10 -1.5971429e-09 1.8887504e-09 -438.64981 0 Loop time of 0.501428 on 1 procs for 1134 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 = -438.647221744 -438.649811399 -438.649811399 Force two-norm initial, final = 1.27771 3.42995e-12 Force max component initial, final = 0.960263 2.32479e-12 Final line search alpha, max atom move = 1 2.32479e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37791 | 0.37791 | 0.37791 | 0.0 | 75.37 Neigh | 0.04175 | 0.04175 | 0.04175 | 0.0 | 8.33 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 4.36 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.05 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.20 Other | | 0.05863 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 168 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 : 1211700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211700 -438.55954 -438.55954 83.402673 -512.01577 5.7230755 756.50071 -438.55954 0 1211800 -438.56235 -438.56235 39.043367 -46.302797 55.05571 108.37719 -438.56235 0 1211900 -438.5624 -438.5624 -0.59229892 -1.4936377 -0.52079772 0.23753863 -438.5624 0 1212000 -438.5624 -438.5624 0.21796656 0.12673483 0.66509138 -0.13792653 -438.5624 0 1212100 -438.5624 -438.5624 0.013801071 0.0690448 -0.080842801 0.053201214 -438.5624 0 1212200 -438.5624 -438.5624 -0.057984613 -0.050413575 -0.068250653 -0.05528961 -438.5624 0 1212300 -438.5624 -438.5624 -0.059157704 -0.088361162 -0.083558063 -0.0055538856 -438.5624 0 1212400 -438.5624 -438.5624 -0.080982639 -0.070158327 -0.081553517 -0.091236071 -438.5624 0 1212500 -438.5624 -438.5624 0.0010228333 0.0055099148 -0.0023955886 -4.5826269e-05 -438.5624 0 1212600 -438.5624 -438.5624 9.651507e-05 8.2226419e-05 9.190779e-05 0.000115411 -438.5624 0 1212700 -438.5624 -438.5624 -1.9514798e-07 -1.3740075e-07 -1.3908276e-07 -3.0896042e-07 -438.5624 0 1212800 -438.5624 -438.5624 -1.7078639e-08 3.4114662e-09 -3.0395429e-08 -2.4251954e-08 -438.5624 0 1212827 -438.5624 -438.5624 3.6287452e-08 4.7534652e-08 4.1853469e-08 1.9474236e-08 -438.5624 0 Loop time of 0.516434 on 1 procs for 1127 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 = -438.559540985 -438.562401254 -438.562401254 Force two-norm initial, final = 1.14412 8.23086e-11 Force max component initial, final = 0.931633 5.85752e-11 Final line search alpha, max atom move = 1 5.85752e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4004 | 0.4004 | 0.4004 | 0.0 | 77.53 Neigh | 0.033008 | 0.033008 | 0.033008 | 0.0 | 6.39 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 4.05 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.05 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.18 Other | | 0.06092 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 150 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 : 1212827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212827 -438.48973 -438.48973 152.27748 -331.88481 29.377939 759.33931 -438.48973 0 1212900 -438.49234 -438.49234 -8.2441973 27.960192 -60.403485 7.7107015 -438.49234 0 1213000 -438.4924 -438.4924 -26.126326 -15.716523 -26.684554 -35.9779 -438.4924 0 1213100 -438.49243 -438.49243 -0.59723398 -2.1698049 0.15703906 0.22106391 -438.49243 0 1213200 -438.49243 -438.49243 -0.20279256 -0.14426391 -0.5514328 0.087319037 -438.49243 0 1213300 -438.49243 -438.49243 0.0028983894 0.036860059 0.029163913 -0.057328804 -438.49243 0 1213400 -438.49243 -438.49243 1.2595414e-05 -0.00035408226 0.000401479 -9.6104984e-06 -438.49243 0 1213500 -438.49243 -438.49243 1.7356848e-06 -8.0933172e-06 1.1290055e-05 2.010316e-06 -438.49243 0 1213550 -438.49243 -438.49243 -5.1645095e-08 2.6626837e-06 -4.0680104e-06 1.2503914e-06 -438.49243 0 Loop time of 0.371671 on 1 procs for 723 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 = -438.489726988 -438.492434953 -438.492434953 Force two-norm initial, final = 1.043 6.3422e-09 Force max component initial, final = 0.9352 5.0102e-09 Final line search alpha, max atom move = 1 5.0102e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26736 | 0.26736 | 0.26736 | 0.0 | 71.93 Neigh | 0.046444 | 0.046444 | 0.046444 | 0.0 | 12.50 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 4.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.04 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.16 Other | | 0.04079 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 204 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 : 1213550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213550 -438.43638 -438.43638 190.23941 -189.99769 43.579144 717.13677 -438.43638 0 1213600 -438.43857 -438.43857 -26.342301 -32.797841 -15.785583 -30.443481 -438.43857 0 1213700 -438.43871 -438.43871 -0.67617171 -0.57952539 0.68333104 -2.1323208 -438.43871 0 1213800 -438.43872 -438.43872 3.1060506 2.9035414 2.8056115 3.608999 -438.43872 0 1213900 -438.43872 -438.43872 0.22101508 0.29129081 0.13705436 0.23470006 -438.43872 0 1214000 -438.43872 -438.43872 -0.010770901 -0.042226388 0.036392386 -0.026478703 -438.43872 0 1214100 -438.43872 -438.43872 -0.0030090769 -0.0019508016 -0.0018654387 -0.0052109903 -438.43872 0 1214148 -438.43872 -438.43872 2.4382074e-05 2.3989496e-06 0.00021747029 -0.00014672302 -438.43872 0 Loop time of 0.305279 on 1 procs for 598 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 = -438.436377021 -438.438718906 -438.438718906 Force two-norm initial, final = 0.937487 1.50066e-06 Force max component initial, final = 0.883324 3.12984e-07 Final line search alpha, max atom move = 1 3.12984e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22274 | 0.22274 | 0.22274 | 0.0 | 72.96 Neigh | 0.033849 | 0.033849 | 0.033849 | 0.0 | 11.09 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 4.43 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.18 Other | | 0.0345 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 151 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 : 1214148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214148 -438.39813 -438.39813 185.30204 -99.084241 44.121742 610.86863 -438.39813 0 1214200 -438.39972 -438.39972 8.5416622 11.406459 17.755017 -3.5364894 -438.39972 0 1214300 -438.39981 -438.39981 -9.593782 1.0326833 -13.339522 -16.474507 -438.39981 0 1214400 -438.39983 -438.39983 -3.4280273 -3.4254768 -0.75688926 -6.1017158 -438.39983 0 1214500 -438.39983 -438.39983 -0.024783364 -0.17680016 -0.22016961 0.32261968 -438.39983 0 1214600 -438.39983 -438.39983 -0.0096925783 -0.023878515 -0.01495713 0.00975791 -438.39983 0 1214700 -438.39983 -438.39983 0.031405894 0.067523972 0.030712927 -0.0040192178 -438.39983 0 1214800 -438.39983 -438.39983 9.9064276e-05 0.00011929144 -0.00026581107 0.00044371246 -438.39983 0 1214872 -438.39983 -438.39983 -7.2138802e-06 -7.2248423e-06 -7.5193993e-06 -6.897399e-06 -438.39983 0 Loop time of 0.349946 on 1 procs for 724 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 = -438.39813326 -438.399831199 -438.399831199 Force two-norm initial, final = 0.784062 2.9783e-08 Force max component initial, final = 0.752529 9.26402e-09 Final line search alpha, max atom move = 1 9.26402e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25775 | 0.25775 | 0.25775 | 0.0 | 73.65 Neigh | 0.037816 | 0.037816 | 0.037816 | 0.0 | 10.81 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 4.21 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.17 Other | | 0.03892 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 172 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 : 1214872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214872 -438.37314 -438.37314 144.30097 -53.981499 34.707183 452.17724 -438.37314 0 1214900 -438.37396 -438.37396 -5.1863893 -14.4253 -7.1264441 5.9925759 -438.37396 0 1215000 -438.37406 -438.37406 1.6082369 -1.6274177 -0.66308927 7.1152176 -438.37406 0 1215100 -438.37407 -438.37407 -0.47375085 -1.1861445 -0.91258075 0.67747269 -438.37407 0 1215200 -438.37407 -438.37407 0.004243628 -0.27167895 0.046873319 0.23753651 -438.37407 0 1215300 -438.37407 -438.37407 6.3613595e-06 -0.0047596215 0.0033470383 0.0014316673 -438.37407 0 1215400 -438.37407 -438.37407 0.00051301426 0.00049327641 0.00057619985 0.00046956651 -438.37407 0 1215500 -438.37407 -438.37407 -2.8229426e-07 -1.5969353e-07 -1.3933503e-07 -5.4785422e-07 -438.37407 0 1215600 -438.37407 -438.37407 -7.8971263e-08 3.5632681e-08 1.8210929e-07 -4.5465576e-07 -438.37407 0 1215700 -438.37407 -438.37407 -1.1486087e-09 -1.1173446e-08 1.417535e-08 -6.4477302e-09 -438.37407 0 1215800 -438.37407 -438.37407 -4.4225086e-08 -3.7322515e-08 -4.7654329e-08 -4.7698415e-08 -438.37407 0 1215900 -438.37407 -438.37407 5.4987199e-09 2.487014e-09 1.9322285e-08 -5.3131396e-09 -438.37407 0 1215911 -438.37407 -438.37407 -1.8227986e-09 -2.3578027e-10 -2.4049649e-09 -2.8276506e-09 -438.37407 0 Loop time of 0.439704 on 1 procs for 1039 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 = -438.373135313 -438.374072836 -438.374072836 Force two-norm initial, final = 0.577723 7.23902e-12 Force max component initial, final = 0.557106 3.48354e-12 Final line search alpha, max atom move = 1 3.48354e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34625 | 0.34625 | 0.34625 | 0.0 | 78.75 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 5.21 Comm | 0.017505 | 0.017505 | 0.017505 | 0.0 | 3.98 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.05 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.18 Other | | 0.05201 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 88 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 : 1215911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215911 -438.3592 -438.3592 95.320603 -21.724284 24.063723 283.62237 -438.3592 0 1216000 -438.35957 -438.35957 -7.0718252 -12.554283 -9.3716683 0.71047588 -438.35957 0 1216100 -438.35958 -438.35958 0.072421842 0.48202702 -0.097115877 -0.16764562 -438.35958 0 1216200 -438.35958 -438.35958 0.19557531 0.55499332 -0.027634169 0.059366793 -438.35958 0 1216300 -438.35958 -438.35958 -0.29018354 -0.29651718 -0.097102796 -0.47693066 -438.35958 0 1216400 -438.35958 -438.35958 0.026156446 0.027699265 0.028936996 0.021833076 -438.35958 0 1216497 -438.35958 -438.35958 -0.0076989837 -0.01801608 -0.01280729 0.0077264194 -438.35958 0 Loop time of 0.281611 on 1 procs for 586 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 = -438.359196106 -438.359584522 -438.359584522 Force two-norm initial, final = 0.361797 3.73723e-05 Force max component initial, final = 0.349471 2.22013e-05 Final line search alpha, max atom move = 1 2.22013e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21342 | 0.21342 | 0.21342 | 0.0 | 75.79 Neigh | 0.021738 | 0.021738 | 0.021738 | 0.0 | 7.72 Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 4.34 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.17 Other | | 0.03362 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 88 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 : 1216497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216497 -438.35449 -438.35449 37.598029 -4.0120218 9.9711427 106.83497 -438.35449 0 1216500 -438.3545 -438.3545 15.548378 17.521178 19.719227 9.4047298 -438.3545 0 1216600 -438.35459 -438.35459 0.78249171 0.64354796 0.92066144 0.78326572 -438.35459 0 1216700 -438.35459 -438.35459 -0.3206345 0.1801565 -0.74804156 -0.39401845 -438.35459 0 1216800 -438.35459 -438.35459 0.010049089 0.023707402 0.0031854854 0.0032543787 -438.35459 0 1216891 -438.35459 -438.35459 -0.0013920231 -0.0017460603 -0.0020082966 -0.0004217126 -438.35459 0 Loop time of 0.177302 on 1 procs for 394 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 = -438.354492604 -438.354586892 -438.354586892 Force two-norm initial, final = 0.138789 7.21367e-06 Force max component initial, final = 0.131647 2.47477e-06 Final line search alpha, max atom move = 1 2.47477e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13771 | 0.13771 | 0.13771 | 0.0 | 77.67 Neigh | 0.010365 | 0.010365 | 0.010365 | 0.0 | 5.85 Comm | 0.0075698 | 0.0075698 | 0.0075698 | 0.0 | 4.27 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.20 Other | | 0.02124 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1216891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216891 -438.3581 -438.3581 -25.856043 3.7511468 -6.7298273 -74.589448 -438.3581 0 1216900 -438.35816 -438.35816 5.1516184 9.0761104 0.25062274 6.1281222 -438.35816 0 1217000 -438.35817 -438.35817 -3.5979777 -4.6976684 -2.7496401 -3.3466247 -438.35817 0 1217100 -438.35817 -438.35817 -0.33088148 -0.54182757 -0.20715817 -0.24365869 -438.35817 0 1217200 -438.35817 -438.35817 -0.1380041 -0.28980923 -0.182526 0.058322932 -438.35817 0 1217300 -438.35817 -438.35817 0.25542991 0.25486397 0.26930054 0.2421252 -438.35817 0 1217400 -438.35817 -438.35817 -0.068489704 -0.058328001 -0.129027 -0.018114108 -438.35817 0 1217433 -438.35817 -438.35817 0.1746451 0.058055658 0.15460248 0.31127716 -438.35817 0 Loop time of 0.251854 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 = -438.358101977 -438.358173252 -438.358173252 Force two-norm initial, final = 0.0991021 0.000438884 Force max component initial, final = 0.0919146 0.000383583 Final line search alpha, max atom move = 1 0.000383583 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20012 | 0.20012 | 0.20012 | 0.0 | 79.46 Neigh | 0.0099945 | 0.0099945 | 0.0099945 | 0.0 | 3.97 Comm | 0.010335 | 0.010335 | 0.010335 | 0.0 | 4.10 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.05 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.19 Other | | 0.0308 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1217433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217433 -438.3707 -438.3707 -82.666174 19.097168 -20.549854 -246.54583 -438.3707 0 1217500 -438.37101 -438.37101 -23.854076 -41.211459 -16.771204 -13.579565 -438.37101 0 1217600 -438.37102 -438.37102 -0.75122785 -1.1940235 0.17408344 -1.2337435 -438.37102 0 1217700 -438.37102 -438.37102 -0.41429972 -0.48059934 -0.17464445 -0.58765536 -438.37102 0 1217800 -438.37102 -438.37102 -0.029098667 -0.0041158317 -0.26293505 0.17975488 -438.37102 0 1217900 -438.37102 -438.37102 0.19022167 -0.3086966 0.72380813 0.1555535 -438.37102 0 1218000 -438.37102 -438.37102 0.11924726 0.09200313 0.30452965 -0.038791018 -438.37102 0 1218100 -438.37102 -438.37102 0.075861983 -0.11383011 0.17297159 0.16844447 -438.37102 0 1218200 -438.37102 -438.37102 0.0041135297 0.0029328509 0.00054078277 0.0088669553 -438.37102 0 1218300 -438.37102 -438.37102 0.00051986454 2.7557772e-07 0.00048253729 0.0010767808 -438.37102 0 1218400 -438.37102 -438.37102 -1.9920301e-06 6.4251415e-05 -2.5311206e-05 -4.4916299e-05 -438.37102 0 1218500 -438.37102 -438.37102 1.8818528e-08 -2.6495274e-08 5.0820239e-07 -4.2525153e-07 -438.37102 0 1218600 -438.37102 -438.37102 6.5174799e-08 8.1665085e-08 6.8832846e-08 4.5026465e-08 -438.37102 0 1218639 -438.37102 -438.37102 3.760625e-09 1.2200725e-09 1.2458903e-09 8.8159122e-09 -438.37102 0 Loop time of 0.516254 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 = -438.370704437 -438.371017156 -438.371017156 Force two-norm initial, final = 0.314562 1.31013e-11 Force max component initial, final = 0.303807 1.08638e-11 Final line search alpha, max atom move = 1 1.08638e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41773 | 0.41773 | 0.41773 | 0.0 | 80.91 Neigh | 0.016041 | 0.016041 | 0.016041 | 0.0 | 3.11 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 3.78 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.04 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.18 Other | | 0.06182 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1218639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218639 -438.39404 -438.39404 -126.95989 51.079426 -29.378156 -402.58094 -438.39404 0 1218700 -438.39481 -438.39481 -27.065861 -32.551719 -33.130028 -15.515835 -438.39481 0 1218800 -438.39483 -438.39483 2.1956174 0.29936992 1.0429229 5.2445594 -438.39483 0 1218900 -438.39483 -438.39483 0.22075103 -0.17108072 0.92152551 -0.088191688 -438.39483 0 1219000 -438.39483 -438.39483 -0.026269459 -0.22575852 0.036991179 0.10995897 -438.39483 0 1219100 -438.39483 -438.39483 2.1187427e-05 -0.00071521311 0.00026593571 0.00051283969 -438.39483 0 1219200 -438.39483 -438.39483 -4.0383136e-07 -4.2536506e-07 -5.2347157e-07 -2.6265744e-07 -438.39483 0 1219300 -438.39483 -438.39483 -2.4367904e-09 1.0139796e-09 -2.9772476e-09 -5.3471031e-09 -438.39483 0 1219363 -438.39483 -438.39483 -4.2539792e-09 -4.1147137e-09 -6.538776e-09 -2.1084478e-09 -438.39483 0 Loop time of 0.331495 on 1 procs for 724 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 = -438.394038296 -438.394829946 -438.394829946 Force two-norm initial, final = 0.51448 1.16001e-11 Force max component initial, final = 0.496054 8.05638e-12 Final line search alpha, max atom move = 1 8.05638e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24841 | 0.24841 | 0.24841 | 0.0 | 74.94 Neigh | 0.031474 | 0.031474 | 0.031474 | 0.0 | 9.49 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 4.27 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.05 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.17 Other | | 0.03676 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 138 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 : 1219363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219363 -438.43 -438.43 -163.63622 93.624669 -37.035514 -547.49782 -438.43 0 1219400 -438.43139 -438.43139 38.762663 -7.6113769 12.248167 111.6512 -438.43139 0 1219500 -438.43147 -438.43147 12.489969 0.63486169 17.668333 19.166713 -438.43147 0 1219600 -438.43148 -438.43148 4.8116305 12.43661 8.9303029 -6.9320211 -438.43148 0 1219700 -438.43148 -438.43148 -0.10190325 -0.050618583 -0.41018665 0.15509548 -438.43148 0 1219800 -438.43148 -438.43148 0.19589706 -0.077592816 0.33624132 0.32904269 -438.43148 0 1219900 -438.43148 -438.43148 0.45266994 0.69901094 0.82745025 -0.16845137 -438.43148 0 1219975 -438.43148 -438.43148 -0.045581196 -0.018952767 -0.023627047 -0.094163774 -438.43148 0 Loop time of 0.282894 on 1 procs for 612 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 = -438.429998871 -438.431480277 -438.431480277 Force two-norm initial, final = 0.703152 0.000131331 Force max component initial, final = 0.674558 0.00011603 Final line search alpha, max atom move = 1 0.00011603 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21366 | 0.21366 | 0.21366 | 0.0 | 75.53 Neigh | 0.025538 | 0.025538 | 0.025538 | 0.0 | 9.03 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 4.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.05 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.17 Other | | 0.03105 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 104 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 : 1219975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219975 -438.48062 -438.48062 -167.34179 179.28444 -36.469704 -644.8401 -438.48062 0 1220000 -438.48244 -438.48244 -12.554898 -18.969902 -19.280781 0.58598776 -438.48244 0 1220100 -438.48269 -438.48269 1.5300055 13.560633 16.188357 -25.158973 -438.48269 0 1220200 -438.48271 -438.48271 2.0843386 2.2001574 3.2113825 0.84147594 -438.48271 0 1220300 -438.48271 -438.48271 0.32682569 0.38568344 -0.084715844 0.67950948 -438.48271 0 1220400 -438.48271 -438.48271 -0.0060232436 -0.0045670428 -0.015563316 0.002060628 -438.48271 0 1220500 -438.48271 -438.48271 -4.9469303e-06 3.2730092e-05 1.5678132e-05 -6.3249015e-05 -438.48271 0 1220578 -438.48271 -438.48271 -1.6912083e-05 7.1019571e-06 -3.3386741e-05 -2.4451464e-05 -438.48271 0 Loop time of 0.290758 on 1 procs for 603 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 = -438.480624612 -438.482713144 -438.482713144 Force two-norm initial, final = 0.844972 5.18208e-08 Force max component initial, final = 0.794395 4.11268e-08 Final line search alpha, max atom move = 1 4.11268e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21033 | 0.21033 | 0.21033 | 0.0 | 72.34 Neigh | 0.036474 | 0.036474 | 0.036474 | 0.0 | 12.54 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 4.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.17 Other | | 0.03095 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 162 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 : 1220578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220578 -438.54757 -438.54757 -129.47882 316.46194 -23.474534 -681.42388 -438.54757 0 1220600 -438.54972 -438.54972 -64.086797 -18.546389 -56.514644 -117.19936 -438.54972 0 1220700 -438.54996 -438.54996 8.2887778 14.485228 2.175498 8.2056075 -438.54996 0 1220800 -438.54999 -438.54999 -4.4325851 -14.754401 5.0966136 -3.6399681 -438.54999 0 1220900 -438.55 -438.55 0.11980512 0.32551079 0.036354924 -0.0024503543 -438.55 0 1221000 -438.55 -438.55 -0.12745915 0.11051557 -0.27790713 -0.21498591 -438.55 0 1221100 -438.55 -438.55 -0.040261076 -0.11215806 0.016724979 -0.025350144 -438.55 0 1221200 -438.55 -438.55 -0.074701268 -0.050909913 -0.12197447 -0.051219419 -438.55 0 1221300 -438.55 -438.55 0.057185437 0.36280808 0.1085514 -0.29980317 -438.55 0 1221400 -438.55 -438.55 0.060250841 0.067871699 0.031885125 0.0809957 -438.55 0 1221500 -438.55 -438.55 0.0018545963 0.001998394 0.017340704 -0.013775309 -438.55 0 1221600 -438.55 -438.55 0.00095813724 0.0075973296 0.0046881106 -0.0094110285 -438.55 0 1221700 -438.55 -438.55 0.00062795901 0.0027913442 -0.00048036288 -0.00042710428 -438.55 0 1221800 -438.55 -438.55 -0.00010058892 -0.00015158971 -0.00010550357 -4.4673498e-05 -438.55 0 1221900 -438.55 -438.55 2.9029403e-07 2.2719404e-07 2.9157918e-07 3.5210887e-07 -438.55 0 1222000 -438.55 -438.55 3.8647035e-09 1.6429763e-09 5.2140235e-09 4.7371106e-09 -438.55 0 1222081 -438.55 -438.55 -5.4510056e-09 -6.6487694e-09 -9.0704632e-09 -6.3378415e-10 -438.55 0 Loop time of 0.645618 on 1 procs for 1503 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 = -438.547566667 -438.550001884 -438.550001884 Force two-norm initial, final = 0.944449 1.42583e-11 Force max component initial, final = 0.839353 1.11724e-11 Final line search alpha, max atom move = 1 1.11724e-11 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5059 | 0.5059 | 0.5059 | 0.0 | 78.36 Neigh | 0.035858 | 0.035858 | 0.035858 | 0.0 | 5.55 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 4.03 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.05 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.19 Other | | 0.07631 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 152 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 : 1222081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222081 -438.63203 -438.63203 -64.436972 484.17501 -0.80454913 -676.68138 -438.63203 0 1222100 -438.63406 -438.63406 -29.830204 -46.753585 -59.119823 16.382796 -438.63406 0 1222200 -438.63459 -438.63459 6.7233169 20.309242 -3.0381645 2.8988735 -438.63459 0 1222300 -438.63461 -438.63461 -1.3766471 -0.82771778 -0.24073684 -3.0614866 -438.63461 0 1222400 -438.63461 -438.63461 0.11305587 0.084068889 0.072302422 0.18279631 -438.63461 0 1222500 -438.63461 -438.63461 0.081454038 0.1775065 0.20304051 -0.1361849 -438.63461 0 1222600 -438.63461 -438.63461 0.0073472901 0.012733848 0.024954359 -0.015646336 -438.63461 0 1222700 -438.63461 -438.63461 0.0088729946 -0.0098967001 0.029472281 0.0070434026 -438.63461 0 1222800 -438.63461 -438.63461 -0.0012006097 -0.042599548 0.040638835 -0.0016411159 -438.63461 0 1222900 -438.63461 -438.63461 0.00020616292 8.4905459e-05 -0.00029505192 0.00082863521 -438.63461 0 1223000 -438.63461 -438.63461 7.6486043e-08 -4.7938397e-08 -5.7478651e-07 8.5218303e-07 -438.63461 0 1223100 -438.63461 -438.63461 -6.7370233e-08 -6.6802439e-08 -6.3842926e-08 -7.1465334e-08 -438.63461 0 1223200 -438.63461 -438.63461 -7.7513712e-09 -4.2287065e-09 -1.3587766e-08 -5.4376411e-09 -438.63461 0 1223225 -438.63461 -438.63461 4.0931285e-09 6.8517852e-09 9.1556863e-10 4.5120316e-09 -438.63461 0 Loop time of 0.493474 on 1 procs for 1144 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 = -438.632025149 -438.634607459 -438.634607459 Force two-norm initial, final = 1.04078 1.04679e-11 Force max component initial, final = 0.833412 8.43378e-12 Final line search alpha, max atom move = 1 8.43378e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37466 | 0.37466 | 0.37466 | 0.0 | 75.92 Neigh | 0.036569 | 0.036569 | 0.036569 | 0.0 | 7.41 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 4.40 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.06 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.20 Other | | 0.05925 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1223225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223225 -438.73394 -438.73394 47.852893 734.73994 24.610644 -615.79191 -438.73394 0 1223300 -438.73628 -438.73628 -12.972602 -22.2324 -29.44512 12.759715 -438.73628 0 1223400 -438.73636 -438.73636 -6.4792325 -10.379927 2.3770349 -11.434805 -438.73636 0 1223500 -438.73637 -438.73637 -2.9992892 -6.146774 -1.0606406 -1.790453 -438.73637 0 1223600 -438.73637 -438.73637 -0.72186202 -1.1583276 -1.6282589 0.62100041 -438.73637 0 1223700 -438.73637 -438.73637 -0.025370447 -0.052711231 0.0036699131 -0.027070024 -438.73637 0 1223800 -438.73637 -438.73637 -0.13038988 -0.10421002 -0.10330318 -0.18365644 -438.73637 0 1223900 -438.73637 -438.73637 -0.006047491 -0.004459592 -0.022023192 0.008340311 -438.73637 0 1224000 -438.73637 -438.73637 -0.014172749 -0.02045827 -0.013636807 -0.0084231689 -438.73637 0 1224074 -438.73637 -438.73637 -0.00017693988 -0.00022420106 -0.00022302021 -8.3598377e-05 -438.73637 0 Loop time of 0.387228 on 1 procs for 849 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 = -438.733940384 -438.736366192 -438.736366192 Force two-norm initial, final = 1.19196 4.14955e-07 Force max component initial, final = 0.904841 2.75896e-07 Final line search alpha, max atom move = 1 2.75896e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28623 | 0.28623 | 0.28623 | 0.0 | 73.92 Neigh | 0.038557 | 0.038557 | 0.038557 | 0.0 | 9.96 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 4.43 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.05 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.19 Other | | 0.04438 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1224074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224074 -438.84653 -438.84653 112.83942 894.73513 12.12457 -568.34145 -438.84653 0 1224100 -438.84862 -438.84862 -46.049971 1.6289514 -42.075544 -97.703321 -438.84862 0 1224200 -438.84888 -438.84888 2.5489159 15.906471 1.8125422 -10.072266 -438.84888 0 1224300 -438.84889 -438.84889 0.4200987 0.070034839 1.0955587 0.094702594 -438.84889 0 1224400 -438.84889 -438.84889 0.50101279 0.41554893 0.54717411 0.54031534 -438.84889 0 1224500 -438.84889 -438.84889 0.58536515 0.52421118 0.25731995 0.97456431 -438.84889 0 1224600 -438.84889 -438.84889 0.025409059 0.022299942 0.022258024 0.031669212 -438.84889 0 1224700 -438.84889 -438.84889 0.00416941 0.0042713041 0.0047446775 0.0034922484 -438.84889 0 1224800 -438.84889 -438.84889 1.6696702e-06 3.792666e-05 8.6279371e-05 -0.00011919702 -438.84889 0 1224900 -438.84889 -438.84889 -7.4682577e-09 -2.4862911e-08 6.3119907e-08 -6.0661769e-08 -438.84889 0 1224971 -438.84889 -438.84889 -3.9141388e-09 -1.4902047e-08 4.4922497e-09 -1.3326187e-09 -438.84889 0 Loop time of 0.39832 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 = -438.846532449 -438.848888368 -438.848888368 Force two-norm initial, final = 1.31349 1.97793e-11 Force max component initial, final = 1.10186 1.83353e-11 Final line search alpha, max atom move = 1 1.83353e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30522 | 0.30522 | 0.30522 | 0.0 | 76.63 Neigh | 0.029508 | 0.029508 | 0.029508 | 0.0 | 7.41 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 4.08 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.05 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.18 Other | | 0.04644 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 124 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 : 1224971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224971 -438.9529 -438.9529 75.203796 822.15286 -32.4988 -564.04267 -438.9529 0 1225000 -438.95503 -438.95503 -21.392327 20.331358 -29.169278 -55.339061 -438.95503 0 1225100 -438.95532 -438.95532 -0.68110716 -0.80394934 -1.2829487 0.043576531 -438.95532 0 1225200 -438.95532 -438.95532 -1.2099563 -2.4672364 -1.059218 -0.10341442 -438.95532 0 1225300 -438.95532 -438.95532 -0.21326225 -0.090438777 -0.30444013 -0.24490785 -438.95532 0 1225400 -438.95532 -438.95532 -0.011477161 0.002882478 -0.015953885 -0.021360076 -438.95532 0 1225500 -438.95532 -438.95532 -8.7441919e-05 -0.00034941315 -3.8174065e-05 0.00012526146 -438.95532 0 1225600 -438.95532 -438.95532 -2.9995584e-05 -1.7567329e-05 -3.534874e-05 -3.7070682e-05 -438.95532 0 1225700 -438.95532 -438.95532 -5.076881e-08 -4.4631866e-08 -5.4591245e-08 -5.3083319e-08 -438.95532 0 1225800 -438.95532 -438.95532 2.1737924e-09 5.1338352e-10 -7.1359502e-10 6.7215887e-09 -438.95532 0 1225866 -438.95532 -438.95532 -1.0312047e-09 -2.2764541e-10 -1.1291524e-09 -1.7368164e-09 -438.95532 0 Loop time of 0.375914 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 = -438.952899302 -438.955318235 -438.955318235 Force two-norm initial, final = 1.23726 2.97082e-12 Force max component initial, final = 1.01253 2.14029e-12 Final line search alpha, max atom move = 1 2.14029e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29982 | 0.29982 | 0.29982 | 0.0 | 79.76 Neigh | 0.016547 | 0.016547 | 0.016547 | 0.0 | 4.40 Comm | 0.014694 | 0.014694 | 0.014694 | 0.0 | 3.91 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.06 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.18 Other | | 0.04396 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 65 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 : 1225866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225866 -439.03767 -439.03767 -72.602457 418.71067 -27.456354 -609.06169 -439.03767 0 1225900 -439.04023 -439.04023 10.703603 20.561885 5.1356817 6.4132407 -439.04023 0 1226000 -439.04048 -439.04048 -2.6276724 -1.8729118 -0.59887546 -5.4112299 -439.04048 0 1226100 -439.04049 -439.04049 0.045571769 -0.001507684 0.095252557 0.042970433 -439.04049 0 1226200 -439.04049 -439.04049 -0.54150057 -1.1109855 -0.20808458 -0.30543164 -439.04049 0 1226300 -439.04049 -439.04049 -0.22071119 -0.012609994 -0.15831067 -0.4912129 -439.04049 0 1226400 -439.04049 -439.04049 -0.057408065 -0.034882613 -0.095143841 -0.04219774 -439.04049 0 1226500 -439.04049 -439.04049 -0.019963355 -0.0011678091 -0.031417315 -0.027304942 -439.04049 0 1226600 -439.04049 -439.04049 0.0012018084 0.012305423 -0.0087072474 7.2493226e-06 -439.04049 0 1226700 -439.04049 -439.04049 0.000133279 0.00011528428 9.2189428e-05 0.00019236329 -439.04049 0 1226800 -439.04049 -439.04049 -4.9307486e-08 -4.6203179e-08 -4.1885103e-08 -5.9834176e-08 -439.04049 0 1226900 -439.04049 -439.04049 -4.6874695e-09 1.7650154e-09 -5.4520039e-09 -1.037542e-08 -439.04049 0 1227000 -439.04049 -439.04049 -3.1246702e-09 -2.4495995e-09 -5.2599079e-09 -1.6645032e-09 -439.04049 0 1227011 -439.04049 -439.04049 -2.0366241e-09 -9.6946689e-10 -8.6764724e-10 -4.2727581e-09 -439.04049 0 Loop time of 0.562881 on 1 procs for 1145 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 = -439.03767001 -439.040489658 -439.040489658 Force two-norm initial, final = 0.926279 5.63912e-12 Force max component initial, final = 0.75012 5.26468e-12 Final line search alpha, max atom move = 1 5.26468e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43728 | 0.43728 | 0.43728 | 0.0 | 77.69 Neigh | 0.035305 | 0.035305 | 0.035305 | 0.0 | 6.27 Comm | 0.022358 | 0.022358 | 0.022358 | 0.0 | 3.97 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.05 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.18 Other | | 0.06667 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1227011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227011 -439.10576 -439.10576 -388.18024 -399.05786 26.584851 -792.06772 -439.10576 0 1227100 -439.11129 -439.11129 -6.9449283 13.294064 44.822646 -78.951495 -439.11129 0 1227200 -439.11146 -439.11146 1.2307719 7.4773882 -8.0950396 4.309967 -439.11146 0 1227300 -439.11147 -439.11147 -1.6412873 -4.1357955 7.9374505 -8.7255169 -439.11147 0 1227400 -439.11147 -439.11147 0.98727535 2.0613867 0.76922907 0.13121033 -439.11147 0 1227500 -439.11147 -439.11147 0.026396923 0.020585836 0.030637532 0.027967401 -439.11147 0 1227600 -439.11147 -439.11147 0.00065619996 0.0021142808 -0.0021623087 0.0020166277 -439.11147 0 1227700 -439.11147 -439.11147 0.00017277611 0.00014181485 0.00018135578 0.00019515771 -439.11147 0 1227800 -439.11147 -439.11147 -1.2371351e-08 3.1805434e-08 4.0399178e-08 -1.0931867e-07 -439.11147 0 1227900 -439.11147 -439.11147 4.2220125e-09 -1.7166536e-09 9.4072823e-09 4.9754087e-09 -439.11147 0 1227964 -439.11147 -439.11147 2.3548431e-09 6.5128371e-09 1.7820021e-09 -1.2303099e-09 -439.11147 0 Loop time of 0.502465 on 1 procs for 953 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 = -439.105762898 -439.111467842 -439.111467842 Force two-norm initial, final = 1.12033 8.75314e-12 Force max component initial, final = 0.975442 8.01945e-12 Final line search alpha, max atom move = 1 8.01945e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37278 | 0.37278 | 0.37278 | 0.0 | 74.19 Neigh | 0.050132 | 0.050132 | 0.050132 | 0.0 | 9.98 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 4.33 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.05 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.18 Other | | 0.05663 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 199 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 : 1227964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227964 -439.17192 -439.17192 -671.98236 -1143.3395 91.859828 -964.46737 -439.17192 0 1228000 -439.17977 -439.17977 168.27946 260.10099 247.97287 -3.2354775 -439.17977 0 1228100 -439.18058 -439.18058 7.6707761 15.486012 4.5102616 3.0160546 -439.18058 0 1228200 -439.18064 -439.18064 7.7735304 2.7276183 13.315692 7.2772808 -439.18064 0 1228300 -439.18064 -439.18064 -0.2534797 -0.47673084 -0.075460281 -0.20824797 -439.18064 0 1228400 -439.18064 -439.18064 -0.156229 0.11540362 -1.0945968 0.51050613 -439.18064 0 1228500 -439.18064 -439.18064 0.00032311655 -0.012397595 -0.013484119 0.026851064 -439.18064 0 1228600 -439.18064 -439.18064 0.010436311 0.0072568473 0.0028469985 0.021205087 -439.18064 0 1228700 -439.18064 -439.18064 0.0067639862 0.049436031 -0.0033773428 -0.02576673 -439.18064 0 1228800 -439.18064 -439.18064 0.00024783359 -0.00094465841 0.00061214937 0.0010760098 -439.18064 0 1228900 -439.18064 -439.18064 -4.432739e-05 -0.0012763297 0.00065149296 0.00049185458 -439.18064 0 1229000 -439.18064 -439.18064 0.0018056132 -2.6197633e-05 0.0028543084 0.0025887287 -439.18064 0 1229100 -439.18064 -439.18064 -6.3437814e-08 -5.9925368e-07 2.5715716e-06 -2.1626313e-06 -439.18064 0 1229200 -439.18064 -439.18064 -9.4890318e-08 1.7743851e-08 -1.6192148e-07 -1.4049333e-07 -439.18064 0 1229300 -439.18064 -439.18064 -5.1266909e-10 -2.9274047e-08 4.525679e-09 2.3210361e-08 -439.18064 0 1229400 -439.18064 -439.18064 1.8285728e-07 1.7228478e-07 2.0046782e-07 1.7581925e-07 -439.18064 0 1229500 -439.18064 -439.18064 -2.1259251e-09 -3.7031647e-09 -2.2430038e-09 -4.3160675e-10 -439.18064 0 1229600 -439.18064 -439.18064 -3.0931379e-10 -4.6218986e-10 6.5141055e-10 -1.1171621e-09 -439.18064 0 1229660 -439.18064 -439.18064 -1.7244899e-10 -1.1511275e-10 -2.5954026e-10 -1.4269394e-10 -439.18064 0 Loop time of 0.743917 on 1 procs for 1696 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 = -439.171924499 -439.18064185 -439.18064185 Force two-norm initial, final = 1.87015 7.74142e-13 Force max component initial, final = 1.40761 3.19169e-13 Final line search alpha, max atom move = 1 3.19169e-13 Iterations, force evaluations = 1696 3392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57957 | 0.57957 | 0.57957 | 0.0 | 77.91 Neigh | 0.044218 | 0.044218 | 0.044218 | 0.0 | 5.94 Comm | 0.03031 | 0.03031 | 0.03031 | 0.0 | 4.07 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.05 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.18 Other | | 0.08805 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 182 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 : 1229660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229660 -439.23293 -439.23293 -642.04576 -1256.6416 178.37864 -847.8743 -439.23293 0 1229700 -439.2393 -439.2393 -52.355927 -35.666494 -22.040617 -99.36067 -439.2393 0 1229800 -439.23985 -439.23985 -5.7387471 2.2446817 -2.085606 -17.375317 -439.23985 0 1229900 -439.2399 -439.2399 -4.1755882 -7.8747806 4.841033 -9.493017 -439.2399 0 1230000 -439.2399 -439.2399 -0.48144182 -0.54659546 -0.59056538 -0.30716461 -439.2399 0 1230100 -439.2399 -439.2399 0.24329718 0.1730273 0.47661859 0.080245656 -439.2399 0 1230200 -439.2399 -439.2399 0.016053015 0.068265586 0.013480607 -0.033587148 -439.2399 0 1230300 -439.2399 -439.2399 0.0043813828 0.0056457924 0.0042337875 0.0032645684 -439.2399 0 1230400 -439.2399 -439.2399 0.00021358676 0.00025165778 0.00029967888 8.9423625e-05 -439.2399 0 1230500 -439.2399 -439.2399 1.1731206e-07 6.9073733e-07 -5.315678e-07 1.9276664e-07 -439.2399 0 1230600 -439.2399 -439.2399 4.0810042e-09 1.5020701e-08 8.8660053e-09 -1.1643693e-08 -439.2399 0 1230692 -439.2399 -439.2399 -1.3946373e-09 3.7607145e-09 -5.9512874e-10 -7.3494976e-09 -439.2399 0 Loop time of 0.457092 on 1 procs for 1032 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 = -439.232927007 -439.239899967 -439.239899967 Force two-norm initial, final = 1.89846 1.02842e-11 Force max component initial, final = 1.54639 9.0428e-12 Final line search alpha, max atom move = 1 9.0428e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34201 | 0.34201 | 0.34201 | 0.0 | 74.82 Neigh | 0.043162 | 0.043162 | 0.043162 | 0.0 | 9.44 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 4.22 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.04 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.16 Other | | 0.05169 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1230692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230692 -439.27083 -439.27083 -340.68415 -947.5372 326.97815 -401.49341 -439.27083 0 1230700 -439.27286 -439.27286 6.6494241 -534.68671 173.84228 380.7927 -439.27286 0 1230800 -439.27389 -439.27389 -19.810688 -26.23031 -9.2267908 -23.974963 -439.27389 0 1230900 -439.27392 -439.27392 -0.2980518 -0.33219194 -1.1304079 0.56844443 -439.27392 0 1231000 -439.27392 -439.27392 3.0686816 4.5810142 4.9760837 -0.35105318 -439.27392 0 1231100 -439.27392 -439.27392 -0.051323136 -0.042837842 -0.04793617 -0.063195395 -439.27392 0 1231200 -439.27392 -439.27392 -0.00052449159 -0.0022263868 0.0032132442 -0.0025603322 -439.27392 0 1231300 -439.27392 -439.27392 -0.0037446793 -0.00295836 -0.0047424622 -0.0035332156 -439.27392 0 1231381 -439.27392 -439.27392 -9.9116648e-05 1.3573498e-05 -3.9663377e-05 -0.00027126007 -439.27392 0 Loop time of 0.332554 on 1 procs for 689 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 = -439.270833596 -439.273924081 -439.273924081 Force two-norm initial, final = 1.33971 3.40346e-07 Force max component initial, final = 1.16556 3.33636e-07 Final line search alpha, max atom move = 1 3.33636e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24976 | 0.24976 | 0.24976 | 0.0 | 75.10 Neigh | 0.027988 | 0.027988 | 0.027988 | 0.0 | 8.42 Comm | 0.014134 | 0.014134 | 0.014134 | 0.0 | 4.25 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.05 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.19 Other | | 0.03987 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1231381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231381 -439.27717 -439.27717 64.17929 -465.13836 501.30548 156.37076 -439.27717 0 1231400 -439.27831 -439.27831 0.40389866 -23.540983 66.732989 -41.98031 -439.27831 0 1231500 -439.27836 -439.27836 -1.4636486 -0.96179805 -1.3488267 -2.0803212 -439.27836 0 1231600 -439.27837 -439.27837 0.9352678 0.43826849 1.8527147 0.51482023 -439.27837 0 1231700 -439.27837 -439.27837 0.014895578 -0.05548851 0.019769697 0.080405546 -439.27837 0 1231793 -439.27837 -439.27837 -0.00018418645 0.0016437121 -0.00038455001 -0.0018117214 -439.27837 0 Loop time of 0.206532 on 1 procs for 412 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 = -439.277167807 -439.278371892 -439.278371892 Force two-norm initial, final = 0.870609 5.57448e-06 Force max component initial, final = 0.616537 2.22803e-06 Final line search alpha, max atom move = 1 2.22803e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15163 | 0.15163 | 0.15163 | 0.0 | 73.42 Neigh | 0.022033 | 0.022033 | 0.022033 | 0.0 | 10.67 Comm | 0.0091195 | 0.0091195 | 0.0091195 | 0.0 | 4.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.19 Other | | 0.02328 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1231793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231793 -439.2552 -439.2552 372.79808 -65.838288 637.44402 546.78851 -439.2552 0 1231800 -439.25713 -439.25713 -367.51428 102.3136 -392.73451 -812.12193 -439.25713 0 1231900 -439.25785 -439.25785 -10.40184 -14.967994 -7.0940228 -9.1435041 -439.25785 0 1232000 -439.25788 -439.25788 4.1716972 2.6948845 6.5662571 3.2539499 -439.25788 0 1232100 -439.25788 -439.25788 1.5200363 2.1972126 2.3034629 0.059433343 -439.25788 0 1232200 -439.25788 -439.25788 0.0055718216 0.028474359 0.050660922 -0.062419816 -439.25788 0 1232300 -439.25788 -439.25788 0.021950253 0.039964081 0.0078346966 0.018051983 -439.25788 0 1232400 -439.25788 -439.25788 0.024665669 0.030103823 0.043665321 0.00022786373 -439.25788 0 1232500 -439.25788 -439.25788 0.022124231 0.013367275 0.005552446 0.047452973 -439.25788 0 1232600 -439.25788 -439.25788 8.0732938e-05 0.00016720531 4.5210018e-05 2.9783481e-05 -439.25788 0 1232700 -439.25788 -439.25788 -1.98145e-06 -2.5104067e-06 -1.1613481e-06 -2.2725953e-06 -439.25788 0 1232760 -439.25788 -439.25788 1.0105085e-06 1.1178801e-06 9.4893143e-07 9.64714e-07 -439.25788 0 Loop time of 0.4886 on 1 procs for 967 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 = -439.255195158 -439.257882174 -439.257882174 Force two-norm initial, final = 1.05595 2.16081e-09 Force max component initial, final = 0.783997 1.37577e-09 Final line search alpha, max atom move = 1 1.37577e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37566 | 0.37566 | 0.37566 | 0.0 | 76.88 Neigh | 0.031946 | 0.031946 | 0.031946 | 0.0 | 6.54 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 4.20 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.05 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.19 Other | | 0.05932 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1232760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232760 -439.21494 -439.21494 543.05495 161.32138 729.81944 738.02402 -439.21494 0 1232800 -439.21881 -439.21881 25.630022 17.030949 35.37824 24.480876 -439.21881 0 1232900 -439.21899 -439.21899 -47.563864 -20.276458 -12.184587 -110.23055 -439.21899 0 1232932 -439.219 -439.219 2.4005419 -2.978152 9.2137885 0.96598914 -439.219 0 Loop time of 0.111254 on 1 procs for 172 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.214941786 -439.218998437 -439.218998437 Force two-norm initial, final = 1.31701 0.0120971 Force max component initial, final = 0.907886 0.0113336 Final line search alpha, max atom move = 5.83394e-05 6.61194e-07 Iterations, force evaluations = 172 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068133 | 0.068133 | 0.068133 | 0.0 | 61.24 Neigh | 0.026816 | 0.026816 | 0.026816 | 0.0 | 24.10 Comm | 0.0055215 | 0.0055215 | 0.0055215 | 0.0 | 4.96 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.14 Other | | 0.01059 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1232932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232932 -439.16329 -439.16329 575.50013 183.67624 758.12226 784.70188 -439.16329 0 1233000 -439.16759 -439.16759 2.8288101 -33.554302 68.620487 -26.579755 -439.16759 0 1233100 -439.16774 -439.16774 0.4214061 -2.260476 3.1283388 0.39635547 -439.16774 0 1233200 -439.16774 -439.16774 1.0464119 0.9196208 -0.11030079 2.3299156 -439.16774 0 1233300 -439.16774 -439.16774 5.4054963 6.5445396 3.1402599 6.5316894 -439.16774 0 1233400 -439.16774 -439.16774 0.39546591 -0.15506688 0.60261697 0.73884765 -439.16774 0 1233500 -439.16774 -439.16774 0.15283122 0.22202127 0.19465831 0.041814076 -439.16774 0 1233600 -439.16774 -439.16774 0.04612663 0.064320418 0.017851424 0.056208048 -439.16774 0 1233700 -439.16774 -439.16774 0.010893559 0.016358456 -0.0071485807 0.023470801 -439.16774 0 1233800 -439.16774 -439.16774 1.4270746e-06 8.4388173e-06 -3.8096803e-06 -3.4791324e-07 -439.16774 0 1233805 -439.16774 -439.16774 0.00024191051 0.00022974138 0.00021996569 0.00027602445 -439.16774 0 Loop time of 0.404648 on 1 procs for 873 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 = -439.163288836 -439.167740933 -439.167740933 Force two-norm initial, final = 1.38581 5.21121e-07 Force max component initial, final = 0.965597 3.39696e-07 Final line search alpha, max atom move = 1 3.39696e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30152 | 0.30152 | 0.30152 | 0.0 | 74.51 Neigh | 0.037491 | 0.037491 | 0.037491 | 0.0 | 9.27 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 4.24 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.18 Other | | 0.04756 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1233805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233805 -439.10835 -439.10835 472.16514 72.577835 659.46614 684.45144 -439.10835 0 1233900 -439.1118 -439.1118 -9.3564715 -4.2918524 -7.5641347 -16.213427 -439.1118 0 1234000 -439.11186 -439.11186 -0.22204379 2.9985923 -3.0918617 -0.57286197 -439.11186 0 1234100 -439.11186 -439.11186 -0.12721254 0.26653423 1.2030434 -1.8512152 -439.11186 0 1234200 -439.11186 -439.11186 0.0013883594 -0.018451129 0.0018140138 0.020802194 -439.11186 0 1234300 -439.11186 -439.11186 0.025382952 0.029883335 0.022425197 0.023840323 -439.11186 0 1234400 -439.11186 -439.11186 0.0031888554 -0.00011196023 0.0051670596 0.0045114669 -439.11186 0 1234490 -439.11186 -439.11186 0.0007451103 0.00080832785 0.00073596846 0.00069103459 -439.11186 0 Loop time of 0.316061 on 1 procs for 685 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 = -439.108352374 -439.111864921 -439.111864921 Force two-norm initial, final = 1.19415 1.76205e-06 Force max component initial, final = 0.842523 9.95574e-07 Final line search alpha, max atom move = 1 9.95574e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23256 | 0.23256 | 0.23256 | 0.0 | 73.58 Neigh | 0.032521 | 0.032521 | 0.032521 | 0.0 | 10.29 Comm | 0.01364 | 0.01364 | 0.01364 | 0.0 | 4.32 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.17 Other | | 0.03667 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1234490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234490 -439.0598 -439.0598 256.83113 -116.76617 423.2549 464.00465 -439.0598 0 1234500 -439.06111 -439.06111 -78.063245 -104.63521 -129.34412 -0.21041358 -439.06111 0 1234600 -439.06154 -439.06154 10.438788 6.4131303 17.575303 7.3279312 -439.06154 0 1234700 -439.06155 -439.06155 -0.21870614 -0.4217413 0.04012168 -0.27449882 -439.06155 0 1234800 -439.06156 -439.06156 0.011984759 -0.0025690744 -0.026184388 0.06470774 -439.06156 0 1234900 -439.06156 -439.06156 -0.0026462279 -0.0044087912 -0.0014239531 -0.0021059392 -439.06156 0 1234910 -439.06156 -439.06156 0.00013233705 0.0023684575 -0.0028195214 0.00084807508 -439.06156 0 Loop time of 0.190665 on 1 procs for 420 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 = -439.059803419 -439.061556611 -439.061556611 Force two-norm initial, final = 0.800477 4.8739e-06 Force max component initial, final = 0.571342 3.47144e-06 Final line search alpha, max atom move = 1 3.47144e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13784 | 0.13784 | 0.13784 | 0.0 | 72.30 Neigh | 0.022516 | 0.022516 | 0.022516 | 0.0 | 11.81 Comm | 0.0083764 | 0.0083764 | 0.0083764 | 0.0 | 4.39 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.04 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.16 Other | | 0.02155 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1234910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234910 -439.02381 -439.02381 57.177339 -231.3696 157.64681 245.2548 -439.02381 0 1235000 -439.02428 -439.02428 16.610119 1.206659 26.294237 22.329462 -439.02428 0 1235100 -439.02429 -439.02429 -0.086501699 0.99153176 -0.83814031 -0.41289654 -439.02429 0 1235200 -439.02429 -439.02429 1.8383118 0.31262777 3.5017839 1.7005239 -439.02429 0 1235300 -439.02429 -439.02429 0.054819972 0.024418619 0.2369597 -0.096918404 -439.02429 0 1235400 -439.02429 -439.02429 8.98383e-05 -0.00027251035 0.0004306837 0.00011134155 -439.02429 0 1235500 -439.02429 -439.02429 7.8298784e-07 9.031021e-06 -3.8399729e-06 -2.8420846e-06 -439.02429 0 1235600 -439.02429 -439.02429 5.4212985e-08 7.0476155e-08 6.8928495e-08 2.3234305e-08 -439.02429 0 1235671 -439.02429 -439.02429 -2.0740171e-09 -2.8693625e-09 -5.6276402e-10 -2.7899246e-09 -439.02429 0 Loop time of 0.311397 on 1 procs for 761 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 = -439.023813384 -439.024293261 -439.024293261 Force two-norm initial, final = 0.463951 5.20068e-12 Force max component initial, final = 0.302046 3.53491e-12 Final line search alpha, max atom move = 1 3.53491e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23906 | 0.23906 | 0.23906 | 0.0 | 76.77 Neigh | 0.020819 | 0.020819 | 0.020819 | 0.0 | 6.69 Comm | 0.01325 | 0.01325 | 0.01325 | 0.0 | 4.25 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.06 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.19 Other | | 0.03749 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1235671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235671 -439.00063 -439.00063 -53.790216 -233.68533 -29.106266 101.42095 -439.00063 0 1235700 -439.0007 -439.0007 -0.17133337 0.54789227 3.0797796 -4.141672 -439.0007 0 1235800 -439.00071 -439.00071 -0.084737715 -0.087431195 -0.38905385 0.2222719 -439.00071 0 1235900 -439.00071 -439.00071 -3.61351 -3.2066158 -1.4498358 -6.1840785 -439.00071 0 1236000 -439.00071 -439.00071 -0.002383098 0.016020667 -0.0071630611 -0.0160069 -439.00071 0 1236068 -439.00071 -439.00071 0.017002088 0.010972907 0.022932557 0.017100801 -439.00071 0 Loop time of 0.164373 on 1 procs for 397 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 = -439.000633383 -439.000708021 -439.000708021 Force two-norm initial, final = 0.316476 3.77496e-05 Force max component initial, final = 0.287812 2.82424e-05 Final line search alpha, max atom move = 1 2.82424e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12761 | 0.12761 | 0.12761 | 0.0 | 77.63 Neigh | 0.0087698 | 0.0087698 | 0.0087698 | 0.0 | 5.34 Comm | 0.0070438 | 0.0070438 | 0.0070438 | 0.0 | 4.29 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.06 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.19 Other | | 0.02054 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1236068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236068 -438.98854 -438.98854 -47.7089 -138.00962 -67.278237 62.161162 -438.98854 0 1236100 -438.98856 -438.98856 9.195194 12.987748 7.683393 6.9144407 -438.98856 0 1236200 -438.98856 -438.98856 -0.027214898 -0.1833736 0.16314611 -0.0614172 -438.98856 0 1236300 -438.98856 -438.98856 0.025348076 0.025634963 0.04175113 0.0086581352 -438.98856 0 1236400 -438.98856 -438.98856 0.022056724 0.01832026 -0.010945709 0.05879562 -438.98856 0 1236441 -438.98856 -438.98856 -0.056927565 -0.029246506 -0.096830603 -0.044705585 -438.98856 0 Loop time of 0.146823 on 1 procs for 373 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 = -438.988540647 -438.988562312 -438.988562312 Force two-norm initial, final = 0.204172 0.000136354 Force max component initial, final = 0.169971 0.000119255 Final line search alpha, max atom move = 1 0.000119255 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11676 | 0.11676 | 0.11676 | 0.0 | 79.52 Neigh | 0.0044639 | 0.0044639 | 0.0044639 | 0.0 | 3.04 Comm | 0.0061491 | 0.0061491 | 0.0061491 | 0.0 | 4.19 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.07 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.22 Other | | 0.01903 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1236441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236441 -438.98723 -438.98723 14.972714 -10.642945 -6.7118067 62.272895 -438.98723 0 1236500 -438.98724 -438.98724 -0.51945943 -0.67276646 -1.4344743 0.5488625 -438.98724 0 1236600 -438.98724 -438.98724 -0.0082718481 -0.0047118906 -0.011235613 -0.0088680404 -438.98724 0 1236700 -438.98724 -438.98724 0.029078447 0.018694748 0.037394807 0.031145786 -438.98724 0 1236800 -438.98724 -438.98724 0.011108716 0.0020555946 0.016425124 0.014845429 -438.98724 0 1236900 -438.98724 -438.98724 1.2871152e-06 -9.4354837e-06 1.8224367e-05 -4.9275377e-06 -438.98724 0 1236940 -438.98724 -438.98724 1.2911287e-06 1.7921895e-06 1.5145412e-06 5.6665534e-07 -438.98724 0 Loop time of 0.196861 on 1 procs for 499 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 = -438.987228361 -438.987238891 -438.987238891 Force two-norm initial, final = 0.0786464 4.71022e-09 Force max component initial, final = 0.0766922 2.20721e-09 Final line search alpha, max atom move = 1 2.20721e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15691 | 0.15691 | 0.15691 | 0.0 | 79.71 Neigh | 0.0057044 | 0.0057044 | 0.0057044 | 0.0 | 2.90 Comm | 0.0080178 | 0.0080178 | 0.0080178 | 0.0 | 4.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.06 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.22 Other | | 0.02568 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1236940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236940 -438.99677 -438.99677 83.216533 121.87669 66.570846 61.202064 -438.99677 0 1237000 -438.99679 -438.99679 0.2938902 0.33931054 0.58969753 -0.047337455 -438.99679 0 1237100 -438.99679 -438.99679 0.010213358 0.059480111 -0.058733828 0.02989379 -438.99679 0 1237132 -438.99679 -438.99679 0.017129241 0.049423715 0.044590687 -0.042626678 -438.99679 0 Loop time of 0.086571 on 1 procs for 192 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.99677427 -438.996792178 -438.996792178 Force two-norm initial, final = 0.187274 0.000123713 Force max component initial, final = 0.150098 6.08665e-05 Final line search alpha, max atom move = 1 6.08665e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065403 | 0.065403 | 0.065403 | 0.0 | 75.55 Neigh | 0.0065799 | 0.0065799 | 0.0065799 | 0.0 | 7.60 Comm | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 4.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.19 Other | | 0.01068 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1237132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237132 -439.01737 -439.01737 100.07382 224.04517 52.864611 23.311685 -439.01737 0 1237200 -439.0174 -439.0174 -0.20627995 -0.58726192 -0.47217893 0.440601 -439.0174 0 1237300 -439.0174 -439.0174 0.2568349 0.39058273 0.20199545 0.17792652 -439.0174 0 1237400 -439.0174 -439.0174 0.18585493 0.20370855 0.30478753 0.049068718 -439.0174 0 1237500 -439.0174 -439.0174 0.056622744 0.2641191 0.19442748 -0.28867834 -439.0174 0 1237600 -439.0174 -439.0174 0.049182863 0.12488675 0.13724362 -0.11458178 -439.0174 0 1237700 -439.0174 -439.0174 0.18457596 0.21690449 0.24102374 0.095799656 -439.0174 0 1237800 -439.0174 -439.0174 0.30362982 0.42663918 0.29448682 0.18976345 -439.0174 0 1237900 -439.0174 -439.0174 -0.027580778 -0.1211284 -0.0020287492 0.040414812 -439.0174 0 1238000 -439.0174 -439.0174 -0.013594765 -0.0095542377 -0.012883258 -0.018346799 -439.0174 0 1238100 -439.0174 -439.0174 -0.0024257249 0.0074783089 -0.0057997228 -0.0089557606 -439.0174 0 1238200 -439.0174 -439.0174 4.62005e-05 0.0059621984 0.0042370837 -0.010060681 -439.0174 0 1238240 -439.0174 -439.0174 3.4684204e-06 -3.5571527e-06 1.3399558e-05 5.6285534e-07 -439.0174 0 Loop time of 0.443449 on 1 procs for 1108 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 = -439.017365029 -439.017397423 -439.017397423 Force two-norm initial, final = 0.28522 2.10802e-08 Force max component initial, final = 0.275937 1.6505e-08 Final line search alpha, max atom move = 1 1.6505e-08 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36023 | 0.36023 | 0.36023 | 0.0 | 81.23 Neigh | 0.0048718 | 0.0048718 | 0.0048718 | 0.0 | 1.10 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 4.04 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.05 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.20 Other | | 0.05928 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1238240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238240 -439.05073 -439.05073 7.7654665 230.41877 -100.57865 -106.54372 -439.05073 0 1238300 -439.05093 -439.05093 -2.0089331 -1.6510706 2.2232039 -6.5989326 -439.05093 0 1238400 -439.05093 -439.05093 -0.05338279 -0.84187693 0.86464498 -0.18291642 -439.05093 0 1238500 -439.05093 -439.05093 -0.45088853 -0.44822133 0.8172059 -1.7216502 -439.05093 0 1238600 -439.05093 -439.05093 -0.041893152 -0.22517305 -0.13031827 0.22981186 -439.05093 0 1238700 -439.05093 -439.05093 -0.021711247 -0.028553823 -0.016735124 -0.019844795 -439.05093 0 1238800 -439.05093 -439.05093 -0.018849452 -0.043182228 0.0031064442 -0.016472572 -439.05093 0 1238900 -439.05093 -439.05093 -0.0018946084 -0.00078314672 -0.00026457318 -0.0046361054 -439.05093 0 1239000 -439.05093 -439.05093 -4.2890049e-06 -0.0010992053 0.00069393082 0.00039240744 -439.05093 0 1239100 -439.05093 -439.05093 1.2933454e-09 3.7374582e-07 -1.6343412e-07 -2.0643167e-07 -439.05093 0 1239152 -439.05093 -439.05093 9.6775694e-09 4.4972361e-08 2.2367227e-08 -3.830688e-08 -439.05093 0 Loop time of 0.371886 on 1 procs for 912 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 = -439.050725631 -439.050934754 -439.050934754 Force two-norm initial, final = 0.339717 1.05998e-10 Force max component initial, final = 0.283803 5.53779e-11 Final line search alpha, max atom move = 1 5.53779e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29328 | 0.29328 | 0.29328 | 0.0 | 78.86 Neigh | 0.014797 | 0.014797 | 0.014797 | 0.0 | 3.98 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 4.19 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.06 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.22 Other | | 0.04718 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1239152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239152 -439.09576 -439.09576 -206.13432 93.556192 -375.91013 -336.04902 -439.09576 0 1239200 -439.09689 -439.09689 0.40805892 -0.78686939 -0.36588704 2.3769332 -439.09689 0 1239300 -439.09693 -439.09693 -3.309138 -3.735369 -1.5271582 -4.6648869 -439.09693 0 1239400 -439.09694 -439.09694 -2.5786015 -5.4279356 -2.7568264 0.44895764 -439.09694 0 1239500 -439.09694 -439.09694 0.55637778 0.13982147 0.73670574 0.79260614 -439.09694 0 1239600 -439.09694 -439.09694 -0.081750035 -0.025385149 -0.11050453 -0.10936043 -439.09694 0 1239691 -439.09694 -439.09694 0.036433043 -0.015645246 0.080862112 0.044082263 -439.09694 0 Loop time of 0.268878 on 1 procs for 539 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 = -439.095758343 -439.096941757 -439.096941757 Force two-norm initial, final = 0.644032 0.000138914 Force max component initial, final = 0.462997 9.9612e-05 Final line search alpha, max atom move = 1 9.9612e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19003 | 0.19003 | 0.19003 | 0.0 | 70.68 Neigh | 0.035043 | 0.035043 | 0.035043 | 0.0 | 13.03 Comm | 0.01246 | 0.01246 | 0.01246 | 0.0 | 4.63 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.18 Other | | 0.03074 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1239691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239691 -439.14588 -439.14588 -441.89796 -122.83036 -635.60854 -567.25499 -439.14588 0 1239700 -439.14786 -439.14786 -173.77561 27.226957 1.0397253 -549.59352 -439.14786 0 1239800 -439.14854 -439.14854 -5.6910793 3.877888 -9.3408592 -11.610267 -439.14854 0 1239900 -439.14855 -439.14855 0.69152082 0.0013959806 0.78710919 1.2860573 -439.14855 0 1240000 -439.14855 -439.14855 -0.0015860682 -0.00055830656 -0.010833883 0.0066339847 -439.14855 0 1240100 -439.14855 -439.14855 -8.8705328e-05 -0.00096572984 0.00042453009 0.00027508377 -439.14855 0 1240200 -439.14855 -439.14855 1.8901443e-05 1.6747361e-05 1.686049e-05 2.3096479e-05 -439.14855 0 1240300 -439.14855 -439.14855 5.6537943e-08 6.1076141e-08 5.9461061e-08 4.9076627e-08 -439.14855 0 1240359 -439.14855 -439.14855 -1.0649353e-07 -7.92004e-08 -3.8659852e-08 -2.0162035e-07 -439.14855 0 Loop time of 0.295646 on 1 procs for 668 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 = -439.145884323 -439.148552593 -439.148552593 Force two-norm initial, final = 1.07774 2.71167e-10 Force max component initial, final = 0.782749 2.48246e-10 Final line search alpha, max atom move = 1 2.48246e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21809 | 0.21809 | 0.21809 | 0.0 | 73.77 Neigh | 0.027954 | 0.027954 | 0.027954 | 0.0 | 9.46 Comm | 0.013056 | 0.013056 | 0.013056 | 0.0 | 4.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.05 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.21 Other | | 0.0358 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1240359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240359 -439.19239 -439.19239 -535.19582 -225.89967 -721.76637 -657.92142 -439.19239 0 1240400 -439.19563 -439.19563 15.404622 -22.8036 1.6744116 67.343054 -439.19563 0 1240500 -439.1958 -439.1958 1.6051994 0.42788488 2.1552426 2.2324707 -439.1958 0 1240600 -439.1958 -439.1958 -0.16309583 0.36573911 -1.2892577 0.43423105 -439.1958 0 1240700 -439.1958 -439.1958 0.58507214 0.51025399 0.36055996 0.88440246 -439.1958 0 1240800 -439.1958 -439.1958 0.057358626 0.13132416 -0.026514365 0.06726608 -439.1958 0 1240900 -439.1958 -439.1958 0.040149783 -0.018197895 0.13337411 0.0052731327 -439.1958 0 1241000 -439.1958 -439.1958 0.015624692 0.025490756 -0.0011954185 0.022578738 -439.1958 0 1241049 -439.1958 -439.1958 -0.019585601 0.013995722 -0.043824477 -0.028928049 -439.1958 0 Loop time of 0.317451 on 1 procs for 690 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 = -439.192393793 -439.195803738 -439.195803738 Force two-norm initial, final = 1.25428 7.02673e-05 Force max component initial, final = 0.888611 5.39614e-05 Final line search alpha, max atom move = 1 5.39614e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24086 | 0.24086 | 0.24086 | 0.0 | 75.87 Neigh | 0.026079 | 0.026079 | 0.026079 | 0.0 | 8.22 Comm | 0.013123 | 0.013123 | 0.013123 | 0.0 | 4.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.05 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.18 Other | | 0.03667 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1241049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241049 -439.22799 -439.22799 -500.45876 -189.20183 -686.63442 -625.54004 -439.22799 0 1241100 -439.23106 -439.23106 -18.948761 -33.424611 -18.163177 -5.2584961 -439.23106 0 1241200 -439.23111 -439.23111 -13.222505 -15.775466 -18.873032 -5.0190159 -439.23111 0 1241300 -439.23112 -439.23112 0.50981586 0.63706228 -0.11478708 1.0071724 -439.23112 0 1241400 -439.23112 -439.23112 -0.077263325 0.015879555 -0.048480424 -0.1991891 -439.23112 0 1241500 -439.23112 -439.23112 -0.022633577 0.029630671 -0.019013688 -0.078517716 -439.23112 0 1241600 -439.23112 -439.23112 -0.13609622 -0.21980176 -0.054053233 -0.13443365 -439.23112 0 1241700 -439.23112 -439.23112 -0.22676896 -0.16255972 -0.15839022 -0.35935695 -439.23112 0 1241800 -439.23112 -439.23112 0.0012401862 0.01417547 -0.0053269072 -0.0051280042 -439.23112 0 1241900 -439.23112 -439.23112 0.00020933568 -0.00055930456 -1.2069485e-05 0.0011993811 -439.23112 0 1242000 -439.23112 -439.23112 5.0457448e-06 1.6592197e-05 1.0352465e-05 -1.1807428e-05 -439.23112 0 1242100 -439.23112 -439.23112 2.2377305e-09 -1.6532705e-09 5.7711041e-09 2.5953578e-09 -439.23112 0 1242200 -439.23112 -439.23112 -1.474604e-08 -1.3329817e-08 -1.5503796e-08 -1.5404506e-08 -439.23112 0 1242300 -439.23112 -439.23112 1.4496056e-09 6.9914194e-10 2.7998519e-09 8.49823e-10 -439.23112 0 1242330 -439.23112 -439.23112 2.1179079e-10 4.100868e-09 -1.4848327e-09 -1.980663e-09 -439.23112 0 Loop time of 0.54506 on 1 procs for 1281 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 = -439.227992623 -439.231119631 -439.231119631 Force two-norm initial, final = 1.18618 6.24846e-12 Force max component initial, final = 0.845099 5.04487e-12 Final line search alpha, max atom move = 1 5.04487e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41974 | 0.41974 | 0.41974 | 0.0 | 77.01 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 6.48 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 4.22 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.05 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.19 Other | | 0.06572 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 155 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 : 1242330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242330 -439.24804 -439.24804 -355.17771 19.19882 -599.71305 -485.01891 -439.24804 0 1242400 -439.25009 -439.25009 -7.418967 -9.6539511 -3.8894591 -8.7134909 -439.25009 0 1242500 -439.25011 -439.25011 0.50066581 0.87447401 0.46672903 0.16079437 -439.25011 0 1242600 -439.25011 -439.25011 -0.12153696 1.1642928 0.076913393 -1.6058171 -439.25011 0 1242700 -439.25011 -439.25011 0.020626807 -0.051440475 -0.00067802971 0.11399893 -439.25011 0 1242800 -439.25011 -439.25011 -0.01032633 -0.0051285457 -0.01557825 -0.010272196 -439.25011 0 1242900 -439.25011 -439.25011 0.00072336489 0.0051345922 -0.0025041815 -0.00046031599 -439.25011 0 1242985 -439.25011 -439.25011 5.8795524e-06 0.0001598619 -5.5493317e-05 -8.6729926e-05 -439.25011 0 Loop time of 0.30612 on 1 procs for 655 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 = -439.24804017 -439.250111528 -439.250111528 Force two-norm initial, final = 0.964295 2.67152e-07 Force max component initial, final = 0.737913 1.96596e-07 Final line search alpha, max atom move = 1 1.96596e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22938 | 0.22938 | 0.22938 | 0.0 | 74.93 Neigh | 0.026389 | 0.026389 | 0.026389 | 0.0 | 8.62 Comm | 0.013576 | 0.013576 | 0.013576 | 0.0 | 4.43 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.05 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.20 Other | | 0.03602 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1242985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242985 -439.24754 -439.24754 -112.44092 379.93615 -483.7166 -233.54231 -439.24754 0 1243000 -439.24842 -439.24842 44.933901 59.868924 -4.4542741 79.387055 -439.24842 0 1243100 -439.24847 -439.24847 -3.5615953 -4.0957576 -3.3380485 -3.2509799 -439.24847 0 1243200 -439.24847 -439.24847 0.30833138 -0.48980365 -1.3116335 2.7264313 -439.24847 0 1243300 -439.24847 -439.24847 -0.61203758 -0.63591684 -0.52769204 -0.67250386 -439.24847 0 1243346 -439.24847 -439.24847 -0.023430829 -0.034208572 -0.027550967 -0.0085329489 -439.24847 0 Loop time of 0.188469 on 1 procs for 361 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 = -439.24754094 -439.24847372 -439.24847372 Force two-norm initial, final = 0.815067 9.44694e-05 Force max component initial, final = 0.595069 4.20561e-05 Final line search alpha, max atom move = 1 4.20561e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13675 | 0.13675 | 0.13675 | 0.0 | 72.56 Neigh | 0.021316 | 0.021316 | 0.021316 | 0.0 | 11.31 Comm | 0.0083899 | 0.0083899 | 0.0083899 | 0.0 | 4.45 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.06 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.18 Other | | 0.02157 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1243346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243346 -439.22093 -439.22093 257.42766 872.80885 -334.16536 233.6395 -439.22093 0 1243400 -439.22292 -439.22292 -7.9359747 -4.7615968 -19.682223 0.63589573 -439.22292 0 1243500 -439.22294 -439.22294 1.2167647 -0.079107273 1.4393714 2.2900299 -439.22294 0 1243600 -439.22296 -439.22296 2.1974482 1.4380897 2.8758133 2.2784417 -439.22296 0 1243700 -439.22296 -439.22296 1.8020734 2.804829 1.2278701 1.3735212 -439.22296 0 1243800 -439.22296 -439.22296 0.11860272 0.24217651 0.05883834 0.054793315 -439.22296 0 1243900 -439.22296 -439.22296 0.28862803 0.33130656 0.39526613 0.13931141 -439.22296 0 1244000 -439.22296 -439.22296 0.14724425 0.23212537 0.099388479 0.11021891 -439.22296 0 1244100 -439.22296 -439.22296 0.0075706043 0.047613058 -0.045338304 0.020437058 -439.22296 0 1244155 -439.22296 -439.22296 -0.0002886357 -0.00048555701 0.00048211514 -0.00086246523 -439.22296 0 Loop time of 0.360949 on 1 procs for 809 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 = -439.220930047 -439.222960479 -439.222960479 Force two-norm initial, final = 1.19477 3.7364e-06 Force max component initial, final = 1.07367 1.06115e-06 Final line search alpha, max atom move = 1 1.06115e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27739 | 0.27739 | 0.27739 | 0.0 | 76.85 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 6.70 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 4.31 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.05 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.19 Other | | 0.04294 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1244155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244155 -439.16957 -439.16957 567.55978 1199.4664 -200.55481 703.76775 -439.16957 0 1244200 -439.17461 -439.17461 46.72195 24.902418 3.8929196 111.37051 -439.17461 0 1244300 -439.17474 -439.17474 -1.4395374 -23.879174 12.276518 7.2840431 -439.17474 0 1244400 -439.17477 -439.17477 -2.1088163 -3.2970447 -1.1640853 -1.8653189 -439.17477 0 1244500 -439.17477 -439.17477 0.018862958 0.48130669 -0.47027934 0.045561519 -439.17477 0 1244600 -439.17477 -439.17477 -0.13958849 -0.081311205 -0.16825675 -0.16919753 -439.17477 0 1244700 -439.17477 -439.17477 0.0001215411 -3.6858287e-06 -0.00053183493 0.00090014405 -439.17477 0 1244800 -439.17477 -439.17477 8.3688889e-08 3.363528e-08 1.3160313e-07 8.5828257e-08 -439.17477 0 1244900 -439.17477 -439.17477 1.0076942e-09 3.6871826e-09 4.4103531e-10 -1.1051353e-09 -439.17477 0 1245000 -439.17477 -439.17477 -5.5726702e-09 -5.5586415e-09 -4.2633743e-09 -6.8959948e-09 -439.17477 0 1245066 -439.17477 -439.17477 -1.3488837e-09 -1.4568393e-09 -1.9862409e-11 -2.5699493e-09 -439.17477 0 Loop time of 0.430295 on 1 procs for 911 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 = -439.169567747 -439.174771855 -439.174771855 Force two-norm initial, final = 1.74862 4.0316e-12 Force max component initial, final = 1.4757 3.16275e-12 Final line search alpha, max atom move = 1 3.16275e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31393 | 0.31393 | 0.31393 | 0.0 | 72.96 Neigh | 0.047962 | 0.047962 | 0.047962 | 0.0 | 11.15 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 4.46 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.05 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.18 Other | | 0.04822 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 188 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 : 1245066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245066 -439.10617 -439.10617 656.39635 1155.7903 -112.81358 926.2123 -439.10617 0 1245100 -439.11338 -439.11338 -36.023833 -3.8824943 -13.550937 -90.638069 -439.11338 0 1245200 -439.11369 -439.11369 15.840757 19.488494 24.417933 3.6158447 -439.11369 0 1245300 -439.11372 -439.11372 -2.2678137 -1.4236762 -9.8648478 4.4850829 -439.11372 0 1245400 -439.11373 -439.11373 0.3314877 0.31695379 0.33405984 0.34344948 -439.11373 0 1245500 -439.11373 -439.11373 -0.28918296 -0.38861453 -0.24389977 -0.23503457 -439.11373 0 1245600 -439.11373 -439.11373 0.0043662907 0.086724361 -0.11849316 0.044867676 -439.11373 0 1245700 -439.11373 -439.11373 0.27149355 0.27412618 0.24587163 0.29448286 -439.11373 0 1245800 -439.11373 -439.11373 -0.10293381 0.022367056 -0.070707418 -0.26046106 -439.11373 0 1245818 -439.11373 -439.11373 -0.11805498 -0.13866098 -0.13333191 -0.082172046 -439.11373 0 Loop time of 0.343955 on 1 procs for 752 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 = -439.106174656 -439.113725826 -439.113725826 Force two-norm initial, final = 1.85675 0.000257606 Force max component initial, final = 1.42243 0.000170558 Final line search alpha, max atom move = 1 0.000170558 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24807 | 0.24807 | 0.24807 | 0.0 | 72.12 Neigh | 0.043918 | 0.043918 | 0.043918 | 0.0 | 12.77 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 4.31 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.16 Other | | 0.03644 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 206 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 : 1245818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245818 -439.04299 -439.04299 439.7317 541.72698 -45.547735 823.01585 -439.04299 0 1245900 -439.04827 -439.04827 8.4246401 10.089473 12.576112 2.608335 -439.04827 0 1246000 -439.04832 -439.04832 5.4606963 -4.7055429 9.7774608 11.310171 -439.04832 0 1246100 -439.04833 -439.04833 -0.068757469 0.11032212 -0.44932662 0.13273209 -439.04833 0 1246200 -439.04833 -439.04833 0.32518218 0.41864316 0.21485837 0.342045 -439.04833 0 1246300 -439.04833 -439.04833 -0.0136677 -0.026016751 -0.0064158507 -0.0085704994 -439.04833 0 1246400 -439.04833 -439.04833 -0.00016131147 -0.0014495583 0.00024716356 0.00071846032 -439.04833 0 1246500 -439.04833 -439.04833 -5.3700329e-05 -9.9826849e-05 -6.1915071e-05 6.4093461e-07 -439.04833 0 1246600 -439.04833 -439.04833 7.0235775e-06 9.0730312e-06 7.3514408e-06 4.6462604e-06 -439.04833 0 1246700 -439.04833 -439.04833 1.6493576e-09 1.1136847e-09 4.1935097e-09 -3.5912162e-10 -439.04833 0 1246721 -439.04833 -439.04833 -1.5252282e-08 -4.8732827e-08 -1.8006955e-08 2.0982936e-08 -439.04833 0 Loop time of 0.454674 on 1 procs for 903 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 = -439.042990919 -439.048334256 -439.048334256 Force two-norm initial, final = 1.24676 7.02576e-11 Force max component initial, final = 1.01331 5.99967e-11 Final line search alpha, max atom move = 1 5.99967e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33744 | 0.33744 | 0.33744 | 0.0 | 74.22 Neigh | 0.044986 | 0.044986 | 0.044986 | 0.0 | 9.89 Comm | 0.019188 | 0.019188 | 0.019188 | 0.0 | 4.22 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.05 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.17 Other | | 0.05206 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 184 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 : 1246721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246721 -438.96602 -438.96602 112.57284 -300.18289 13.733814 624.1676 -438.96602 0 1246800 -438.96859 -438.96859 -8.8803987 19.854844 2.2661607 -48.762201 -438.96859 0 1246900 -438.96865 -438.96865 -1.4760099 -1.7609092 -0.80667732 -1.860443 -438.96865 0 1247000 -438.96866 -438.96866 -5.2600784 -3.4103487 -2.4563746 -9.9135119 -438.96866 0 1247100 -438.96866 -438.96866 -0.018700336 -0.010911234 -0.049108551 0.0039187773 -438.96866 0 1247200 -438.96866 -438.96866 -0.0033642407 -0.0058707094 -0.011882347 0.0076603343 -438.96866 0 1247261 -438.96866 -438.96866 0.015399219 -0.0087273983 0.037943822 0.016981234 -438.96866 0 Loop time of 0.26015 on 1 procs for 540 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 = -438.966020686 -438.968657376 -438.968657376 Force two-norm initial, final = 0.875704 5.3222e-05 Force max component initial, final = 0.768705 4.67276e-05 Final line search alpha, max atom move = 1 4.67276e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18772 | 0.18772 | 0.18772 | 0.0 | 72.16 Neigh | 0.032059 | 0.032059 | 0.032059 | 0.0 | 12.32 Comm | 0.011308 | 0.011308 | 0.011308 | 0.0 | 4.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.17 Other | | 0.02853 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1247261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247261 -438.86389 -438.86389 -77.923277 -816.91865 26.152682 556.99614 -438.86389 0 1247300 -438.866 -438.866 -55.113109 -19.52057 -38.192415 -107.62634 -438.866 0 1247400 -438.86612 -438.86612 -5.1349651 -9.0039434 0.69208491 -7.0930367 -438.86612 0 1247500 -438.86612 -438.86612 -0.21725115 -0.25524663 -0.18515721 -0.21134962 -438.86612 0 1247600 -438.86612 -438.86612 0.22033307 0.24242346 0.19696547 0.22161027 -438.86612 0 1247682 -438.86612 -438.86612 0.0037054077 -0.032899831 0.016436439 0.027579615 -438.86612 0 Loop time of 0.204439 on 1 procs for 421 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 = -438.86389278 -438.866119801 -438.866119801 Force two-norm initial, final = 1.22867 5.72264e-05 Force max component initial, final = 1.00615 4.05544e-05 Final line search alpha, max atom move = 1 4.05544e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14654 | 0.14654 | 0.14654 | 0.0 | 71.68 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 12.76 Comm | 0.0090253 | 0.0090253 | 0.0090253 | 0.0 | 4.41 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.17 Other | | 0.02235 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1247682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247682 -438.75128 -438.75128 -119.28691 -936.28306 -11.885537 590.30786 -438.75128 0 1247700 -438.75335 -438.75335 14.315282 -80.752409 33.304242 90.394012 -438.75335 0 1247800 -438.75362 -438.75362 0.21636833 -3.6075122 0.70703436 3.5495828 -438.75362 0 1247900 -438.75364 -438.75364 0.34847149 1.6223874 -4.9323847 4.3554117 -438.75364 0 1248000 -438.75364 -438.75364 2.3377333 3.9320013 0.30017274 2.7810259 -438.75364 0 1248100 -438.75364 -438.75364 0.12983027 0.16297348 0.021108871 0.20540845 -438.75364 0 1248200 -438.75364 -438.75364 0.024025947 0.014565928 0.083772872 -0.026260958 -438.75364 0 1248300 -438.75364 -438.75364 0.055102731 0.040983006 0.038800256 0.085524931 -438.75364 0 1248400 -438.75364 -438.75364 0.013125385 0.011535967 0.0033273268 0.024512861 -438.75364 0 1248500 -438.75364 -438.75364 0.014868874 0.03444904 -0.015109039 0.02526662 -438.75364 0 1248600 -438.75364 -438.75364 0.035641033 0.040070011 0.031882896 0.034970194 -438.75364 0 1248700 -438.75364 -438.75364 0.010732545 0.029259591 0.0193033 -0.016365256 -438.75364 0 1248800 -438.75364 -438.75364 0.021915809 0.02217801 0.016154366 0.027415052 -438.75364 0 1248900 -438.75364 -438.75364 0.005023189 0.0015128374 0.024177598 -0.010620868 -438.75364 0 1249000 -438.75364 -438.75364 0.0019616394 0.0025850467 0.00036254254 0.0029373289 -438.75364 0 1249100 -438.75364 -438.75364 -0.0070054569 -0.0071710098 -0.0065408579 -0.0073045032 -438.75364 0 1249200 -438.75364 -438.75364 1.1012202e-06 9.064973e-07 1.2951816e-06 1.1019817e-06 -438.75364 0 1249300 -438.75364 -438.75364 -6.7461016e-09 -8.6044986e-09 -9.4378531e-09 -2.1959531e-09 -438.75364 0 1249373 -438.75364 -438.75364 4.9903725e-12 2.4267189e-10 -3.2786788e-11 -1.9491399e-10 -438.75364 0 Loop time of 0.706562 on 1 procs for 1691 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 = -438.75127674 -438.753643878 -438.753643878 Force two-norm initial, final = 1.37268 1.10847e-12 Force max component initial, final = 1.15311 2.99135e-13 Final line search alpha, max atom move = 1 2.99135e-13 Iterations, force evaluations = 1691 3382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55231 | 0.55231 | 0.55231 | 0.0 | 78.17 Neigh | 0.036972 | 0.036972 | 0.036972 | 0.0 | 5.23 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 4.18 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.05 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.20 Other | | 0.08599 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1249373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249373 -438.77784 -438.77784 -10.064084 8.1749998 130.71966 -169.08691 -438.77784 0 1249400 -438.77798 -438.77798 6.6234909 5.2850351 3.2704431 11.314994 -438.77798 0 1249500 -438.77801 -438.77801 1.3761156 0.65040458 1.8552305 1.6227118 -438.77801 0 1249600 -438.77801 -438.77801 -0.10405696 0.017794927 0.093547432 -0.42351325 -438.77801 0 1249700 -438.77801 -438.77801 0.013988829 -0.073846082 0.044133441 0.071679128 -438.77801 0 1249800 -438.77801 -438.77801 -0.047595493 -0.061226746 -0.025199612 -0.05636012 -438.77801 0 1249900 -438.77801 -438.77801 -0.0038649257 -0.0011370448 0.0042447887 -0.014702521 -438.77801 0 1250000 -438.77801 -438.77801 -2.3033379e-05 -0.0019061228 -0.00028230164 0.0021193243 -438.77801 0 1250100 -438.77801 -438.77801 -0.00061686286 0.00084010433 -0.0025625517 -0.00012814125 -438.77801 0 1250200 -438.77801 -438.77801 2.2263122e-09 -6.8824287e-08 2.3009222e-07 -1.5458899e-07 -438.77801 0 1250283 -438.77801 -438.77801 2.8242768e-08 3.892064e-08 1.7507281e-08 2.8300384e-08 -438.77801 0 Loop time of 0.384559 on 1 procs for 910 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 = -438.777842513 -438.778009918 -438.778009918 Force two-norm initial, final = 0.267395 6.45298e-11 Force max component initial, final = 0.208232 4.79312e-11 Final line search alpha, max atom move = 1 4.79312e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30502 | 0.30502 | 0.30502 | 0.0 | 79.32 Neigh | 0.014752 | 0.014752 | 0.014752 | 0.0 | 3.84 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 4.11 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.06 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.21 Other | | 0.04798 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 63 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 : 1250283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250283 -438.67288 -438.67288 -49.582648 -747.70842 -39.468132 638.42861 -438.67288 0 1250300 -438.67484 -438.67484 142.06773 24.931591 135.63447 265.63714 -438.67484 0 1250400 -438.67526 -438.67526 4.240956 4.2303819 -1.6301797 10.122666 -438.67526 0 1250500 -438.67529 -438.67529 -0.0010838408 0.53931756 -0.50263538 -0.039933695 -438.67529 0 1250600 -438.67529 -438.67529 -0.043902334 0.30246652 -0.22978766 -0.20438586 -438.67529 0 1250700 -438.67529 -438.67529 -0.0092055785 -0.0061808972 0.0038983262 -0.025334164 -438.67529 0 1250800 -438.67529 -438.67529 -0.0069797399 -0.010776333 -0.020541126 0.01037824 -438.67529 0 1250900 -438.67529 -438.67529 -0.00029686408 -0.00044596093 -0.00028523882 -0.00015939249 -438.67529 0 1250925 -438.67529 -438.67529 0.00075518516 0.00089010129 0.00098953692 0.00038591727 -438.67529 0 Loop time of 0.345421 on 1 procs for 642 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 = -438.672882575 -438.675292119 -438.675292119 Force two-norm initial, final = 1.22434 1.73944e-06 Force max component initial, final = 0.920793 1.21831e-06 Final line search alpha, max atom move = 1 1.21831e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24914 | 0.24914 | 0.24914 | 0.0 | 72.13 Neigh | 0.039104 | 0.039104 | 0.039104 | 0.0 | 11.32 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 4.56 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.05 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.18 Other | | 0.04062 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 141 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 : 1250925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250925 -438.58535 -438.58535 56.453607 -524.54969 -15.126529 709.03704 -438.58535 0 1251000 -438.58788 -438.58788 7.7009729 27.368089 2.5770287 -6.8421991 -438.58788 0 1251100 -438.58792 -438.58792 7.6799254 0.96525584 13.329255 8.7452655 -438.58792 0 1251200 -438.58792 -438.58792 -0.016791811 1.1117715 -1.9975639 0.83541699 -438.58792 0 1251300 -438.58792 -438.58792 -0.11098793 -0.29200442 -0.45163744 0.41067807 -438.58792 0 1251400 -438.58792 -438.58792 -0.0030630824 0.0037902576 -0.017471303 0.0044917986 -438.58792 0 1251500 -438.58792 -438.58792 -0.0056473339 -0.0035779042 -0.0080006116 -0.0053634858 -438.58792 0 1251600 -438.58792 -438.58792 -0.0046770494 -0.0068428604 -0.0024589917 -0.0047292961 -438.58792 0 1251700 -438.58792 -438.58792 4.8145791e-06 1.7989026e-05 5.18959e-06 -8.7348784e-06 -438.58792 0 1251800 -438.58792 -438.58792 -7.7651512e-07 1.5114908e-06 1.4452643e-06 -5.2863004e-06 -438.58792 0 1251900 -438.58792 -438.58792 -3.5696014e-09 2.6111098e-08 -1.7570224e-08 -1.9249677e-08 -438.58792 0 1251990 -438.58792 -438.58792 1.6276249e-09 5.4183288e-10 9.4057159e-10 3.4004703e-09 -438.58792 0 Loop time of 0.527595 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 = -438.585347215 -438.587924054 -438.587924054 Force two-norm initial, final = 1.10362 7.31636e-12 Force max component initial, final = 0.873166 4.18599e-12 Final line search alpha, max atom move = 1 4.18599e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41359 | 0.41359 | 0.41359 | 0.0 | 78.39 Neigh | 0.026932 | 0.026932 | 0.026932 | 0.0 | 5.10 Comm | 0.021046 | 0.021046 | 0.021046 | 0.0 | 3.99 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.04 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.19 Other | | 0.0648 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1251990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251990 -438.51458 -438.51458 129.4851 -344.09326 11.523926 721.02463 -438.51458 0 1252000 -438.51639 -438.51639 -64.028879 -64.602089 -106.87722 -20.607324 -438.51639 0 1252100 -438.51704 -438.51704 -3.4209749 -5.4899722 -1.5816662 -3.1912862 -438.51704 0 1252200 -438.51706 -438.51706 -1.6073409 -5.2008215 -0.50043841 0.87923705 -438.51706 0 1252300 -438.51706 -438.51706 -0.27902185 0.7080777 -2.3310888 0.78594561 -438.51706 0 1252400 -438.51706 -438.51706 -0.016296727 -0.018215123 -0.012732018 -0.017943039 -438.51706 0 1252500 -438.51706 -438.51706 -0.0017054081 -0.0016793825 -0.015531746 0.012094904 -438.51706 0 1252600 -438.51706 -438.51706 -0.00054390921 0.0042940304 -0.0033601237 -0.0025656344 -438.51706 0 1252667 -438.51706 -438.51706 0.001597569 0.00047239657 0.0006498259 0.0036704844 -438.51706 0 Loop time of 0.350702 on 1 procs for 677 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 = -438.514575711 -438.517063189 -438.517063189 Force two-norm initial, final = 1.00427 5.09667e-06 Force max component initial, final = 0.887983 4.51915e-06 Final line search alpha, max atom move = 1 4.51915e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25929 | 0.25929 | 0.25929 | 0.0 | 73.94 Neigh | 0.034709 | 0.034709 | 0.034709 | 0.0 | 9.90 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 4.43 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.07 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.21 Other | | 0.04021 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 138 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 : 1252667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252667 -438.45944 -438.45944 168.5226 -206.31007 27.978895 683.89897 -438.45944 0 1252700 -438.46145 -438.46145 -50.218052 -31.741177 -15.609231 -103.30375 -438.46145 0 1252800 -438.4616 -438.4616 -3.2258911 -5.4960971 -4.765467 0.58389085 -438.4616 0 1252900 -438.46161 -438.46161 -1.1604947 -1.3916512 -1.1886432 -0.90118961 -438.46161 0 1253000 -438.46161 -438.46161 0.34628308 0.84855145 0.054363039 0.13593474 -438.46161 0 1253100 -438.46161 -438.46161 -0.0093703364 0.11073288 -0.11220632 -0.026637572 -438.46161 0 1253200 -438.46161 -438.46161 -0.015646852 -0.011233815 -0.014478552 -0.021228191 -438.46161 0 1253300 -438.46161 -438.46161 0.00068527181 0.0073661967 -9.7018329e-05 -0.0052133629 -438.46161 0 1253400 -438.46161 -438.46161 -2.1178801e-05 0.0012120745 -0.0011002004 -0.00017541043 -438.46161 0 1253487 -438.46161 -438.46161 -9.6854386e-09 -2.6840352e-08 -2.4153188e-08 2.1937225e-08 -438.46161 0 Loop time of 0.395745 on 1 procs for 820 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 = -438.459441617 -438.461609972 -438.461609972 Force two-norm initial, final = 0.901298 1.73827e-10 Force max component initial, final = 0.842347 7.08911e-11 Final line search alpha, max atom move = 1 7.08911e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29374 | 0.29374 | 0.29374 | 0.0 | 74.23 Neigh | 0.038649 | 0.038649 | 0.038649 | 0.0 | 9.77 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 4.35 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.04 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.18 Other | | 0.04528 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1253487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253487 -438.4192 -438.4192 165.34663 -118.28064 30.916993 583.40352 -438.4192 0 1253500 -438.42045 -438.42045 190.56175 198.87942 314.1171 58.688713 -438.42045 0 1253600 -438.42076 -438.42076 6.7070846 4.8129654 3.7950575 11.513231 -438.42076 0 1253700 -438.42078 -438.42078 -6.3167572 -5.828301 -5.7355128 -7.3864579 -438.42078 0 1253800 -438.42078 -438.42078 -1.2713346 -2.5533598 -2.2626939 1.0020499 -438.42078 0 1253900 -438.42078 -438.42078 -0.010744573 -0.034582577 0.023639298 -0.02129044 -438.42078 0 1254000 -438.42078 -438.42078 1.8118164e-05 9.5618526e-05 8.2312438e-05 -0.00012357647 -438.42078 0 1254100 -438.42078 -438.42078 2.5981044e-08 3.6491528e-07 -1.3064374e-07 -1.5632841e-07 -438.42078 0 1254200 -438.42078 -438.42078 3.6861847e-08 4.3808116e-08 7.3409552e-08 -6.6321266e-09 -438.42078 0 1254300 -438.42078 -438.42078 1.8257476e-08 1.709702e-08 1.9200001e-08 1.8475407e-08 -438.42078 0 1254355 -438.42078 -438.42078 1.6918476e-09 1.0091802e-09 1.0454341e-09 3.0209285e-09 -438.42078 0 Loop time of 0.369903 on 1 procs for 868 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 = -438.419200032 -438.420776186 -438.420776186 Force two-norm initial, final = 0.752858 4.47322e-12 Force max component initial, final = 0.718656 3.72079e-12 Final line search alpha, max atom move = 1 3.72079e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28671 | 0.28671 | 0.28671 | 0.0 | 77.51 Neigh | 0.025141 | 0.025141 | 0.025141 | 0.0 | 6.80 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 4.06 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.05 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.19 Other | | 0.04214 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1254355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254355 -438.39265 -438.39265 128.46426 -70.746328 24.096655 432.04244 -438.39265 0 1254400 -438.39347 -438.39347 4.8277654 6.9680675 7.0384237 0.476805 -438.39347 0 1254500 -438.39351 -438.39351 0.43529557 0.48849136 1.0772737 -0.25987835 -438.39351 0 1254600 -438.39352 -438.39352 -1.8292907 0.63307332 -0.82929744 -5.2916479 -438.39352 0 1254700 -438.39352 -438.39352 -0.0012428681 0.0077251693 -0.0035314591 -0.0079223146 -438.39352 0 1254800 -438.39352 -438.39352 -0.00011201389 -0.00016856738 -0.00012791554 -3.9558748e-05 -438.39352 0 1254900 -438.39352 -438.39352 -9.0592179e-07 -7.5352495e-07 5.3519851e-07 -2.4994389e-06 -438.39352 0 1255000 -438.39352 -438.39352 1.3502051e-06 -3.6330464e-07 1.9549163e-06 2.4590036e-06 -438.39352 0 1255100 -438.39352 -438.39352 -6.6606576e-09 -1.5621138e-08 -9.9953811e-09 5.6345461e-09 -438.39352 0 1255200 -438.39352 -438.39352 9.8641231e-10 -3.6254946e-09 1.9888187e-09 4.5959128e-09 -438.39352 0 1255237 -438.39352 -438.39352 -2.5614691e-09 -4.5810205e-09 -2.9196716e-09 -1.8371529e-10 -438.39352 0 Loop time of 0.402815 on 1 procs for 882 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 = -438.392646265 -438.393519431 -438.393519431 Force two-norm initial, final = 0.554391 6.82636e-12 Force max component initial, final = 0.532266 5.64478e-12 Final line search alpha, max atom move = 1 5.64478e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31285 | 0.31285 | 0.31285 | 0.0 | 77.67 Neigh | 0.02422 | 0.02422 | 0.02422 | 0.0 | 6.01 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 4.16 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.05 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.18 Other | | 0.04808 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1255237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255237 -438.3778 -438.3778 81.319393 -36.925202 15.120013 265.76337 -438.3778 0 1255300 -438.37814 -438.37814 -24.844016 -28.732871 -22.2273 -23.571876 -438.37814 0 1255400 -438.37815 -438.37815 1.0856781 1.0717808 1.0331451 1.1521085 -438.37815 0 1255500 -438.37815 -438.37815 -0.59976935 -1.455298 0.72788217 -1.0718923 -438.37815 0 1255600 -438.37815 -438.37815 0.18283039 0.12733003 0.50331443 -0.082153281 -438.37815 0 1255700 -438.37815 -438.37815 -0.00087041411 -0.00035039539 -0.00091732444 -0.0013435225 -438.37815 0 1255800 -438.37815 -438.37815 9.1920296e-06 2.1447457e-05 1.4858509e-05 -8.7298769e-06 -438.37815 0 1255809 -438.37815 -438.37815 -0.00029217619 -0.00019731382 -0.00020231276 -0.00047690199 -438.37815 0 Loop time of 0.244623 on 1 procs for 572 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 = -438.377801339 -438.378150926 -438.378150926 Force two-norm initial, final = 0.34047 6.83945e-07 Force max component initial, final = 0.327442 5.87553e-07 Final line search alpha, max atom move = 1 5.87553e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1867 | 0.1867 | 0.1867 | 0.0 | 76.32 Neigh | 0.018552 | 0.018552 | 0.018552 | 0.0 | 7.58 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 4.19 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.18 Other | | 0.02855 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1255809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255809 -438.37278 -438.37278 30.63694 -11.57759 5.684053 97.804357 -438.37278 0 1255900 -438.37285 -438.37285 -0.98482269 1.1853961 -2.6708745 -1.4689897 -438.37285 0 1256000 -438.37286 -438.37286 -0.86084506 -1.0727541 -0.8533257 -0.65645536 -438.37286 0 1256100 -438.37286 -438.37286 0.21275551 0.022571845 0.5388831 0.076811587 -438.37286 0 1256200 -438.37286 -438.37286 0.064345345 0.067104287 0.082802033 0.043129715 -438.37286 0 1256242 -438.37286 -438.37286 5.0809602e-05 -0.00014701478 1.5835818e-05 0.00028360777 -438.37286 0 Loop time of 0.180993 on 1 procs for 433 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.372777339 -438.372857504 -438.372857504 Force two-norm initial, final = 0.127387 1.30895e-06 Force max component initial, final = 0.12051 3.49441e-07 Final line search alpha, max atom move = 1 3.49441e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14358 | 0.14358 | 0.14358 | 0.0 | 79.33 Neigh | 0.0080683 | 0.0080683 | 0.0080683 | 0.0 | 4.46 Comm | 0.0072243 | 0.0072243 | 0.0072243 | 0.0 | 3.99 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.18 Other | | 0.02172 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1256242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256242 -438.37663 -438.37663 -21.24511 9.0808262 -3.7645713 -69.051586 -438.37663 0 1256300 -438.37669 -438.37669 -0.28473346 -0.18004331 0.093929715 -0.76808678 -438.37669 0 1256400 -438.37669 -438.37669 0.30951435 0.38570668 0.16576695 0.37706942 -438.37669 0 1256500 -438.37669 -438.37669 0.094451006 0.039152823 -0.55484804 0.79904823 -438.37669 0 1256600 -438.37669 -438.37669 0.0039862335 -0.011979821 -0.0060291657 0.029967688 -438.37669 0 1256700 -438.37669 -438.37669 0.048906695 0.027898589 0.082114729 0.036706768 -438.37669 0 1256753 -438.37669 -438.37669 -0.011841801 -0.0028334797 -0.026266983 -0.0064249396 -438.37669 0 Loop time of 0.212972 on 1 procs for 511 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 = -438.37663264 -438.376691904 -438.376691904 Force two-norm initial, final = 0.091777 3.44585e-05 Force max component initial, final = 0.0850835 3.23651e-05 Final line search alpha, max atom move = 1 3.23651e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16979 | 0.16979 | 0.16979 | 0.0 | 79.73 Neigh | 0.0082195 | 0.0082195 | 0.0082195 | 0.0 | 3.86 Comm | 0.0086088 | 0.0086088 | 0.0086088 | 0.0 | 4.04 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.06 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.19 Other | | 0.02582 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1256753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256753 -438.39008 -438.39008 -69.581572 33.958356 -12.128573 -230.5745 -438.39008 0 1256800 -438.39034 -438.39034 -30.866718 -40.560475 -15.342087 -36.697593 -438.39034 0 1256900 -438.39035 -438.39035 -0.26204321 0.99093376 -1.6938495 -0.083213859 -438.39035 0 1257000 -438.39036 -438.39036 0.091949541 -0.12183609 -0.16755694 0.56524165 -438.39036 0 1257100 -438.39036 -438.39036 0.19746114 0.05554919 0.25050963 0.28632461 -438.39036 0 1257200 -438.39036 -438.39036 0.10420175 0.038376312 0.058354595 0.21587433 -438.39036 0 1257300 -438.39036 -438.39036 0.02445711 -0.0076425222 0.0030180458 0.077995807 -438.39036 0 1257303 -438.39036 -438.39036 -0.069688913 -0.066154238 -0.055450782 -0.087461719 -438.39036 0 Loop time of 0.261498 on 1 procs for 550 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 = -438.390075033 -438.390355192 -438.390355192 Force two-norm initial, final = 0.295702 0.000172959 Force max component initial, final = 0.284104 0.000107771 Final line search alpha, max atom move = 1 0.000107771 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 77.70 Neigh | 0.016242 | 0.016242 | 0.016242 | 0.0 | 6.21 Comm | 0.010604 | 0.010604 | 0.010604 | 0.0 | 4.05 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.05 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.17 Other | | 0.03089 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1257303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257303 -438.41488 -438.41488 -111.98801 67.563751 -19.099557 -384.42823 -438.41488 0 1257400 -438.41561 -438.41561 -5.2112692 -15.484484 -2.0348146 1.8854914 -438.41561 0 1257500 -438.41562 -438.41562 1.5097383 -2.1649479 1.7436816 4.9504813 -438.41562 0 1257600 -438.41562 -438.41562 0.30478297 0.33216882 -0.030156402 0.6123365 -438.41562 0 1257700 -438.41562 -438.41562 -0.091895351 -0.086769458 -0.10052249 -0.088394103 -438.41562 0 1257800 -438.41562 -438.41562 -0.0050046739 0.0013791446 -0.0063195148 -0.010073651 -438.41562 0 1257900 -438.41562 -438.41562 -0.023491945 -0.040391031 0.0048788724 -0.034963677 -438.41562 0 1258000 -438.41562 -438.41562 -0.01244332 -0.015685825 -0.01246186 -0.0091822734 -438.41562 0 1258027 -438.41562 -438.41562 -0.014500147 -0.032923478 -0.018287386 0.0077104216 -438.41562 0 Loop time of 0.318689 on 1 procs for 724 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 = -438.414882949 -438.415619695 -438.415619695 Force two-norm initial, final = 0.493888 4.77461e-05 Force max component initial, final = 0.473652 4.05576e-05 Final line search alpha, max atom move = 1 4.05576e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24191 | 0.24191 | 0.24191 | 0.0 | 75.91 Neigh | 0.027784 | 0.027784 | 0.027784 | 0.0 | 8.72 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 4.12 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.17 Other | | 0.0352 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 118 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 : 1258027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258027 -438.45286 -438.45286 -146.49743 110.86148 -24.696145 -525.65764 -438.45286 0 1258100 -438.4542 -438.4542 -45.127541 -35.966257 -31.955802 -67.460563 -438.4542 0 1258200 -438.45424 -438.45424 -1.1569432 -1.6309511 -1.3095919 -0.53028672 -438.45424 0 1258300 -438.45424 -438.45424 -5.6488709 -5.2048566 -5.8316889 -5.9100671 -438.45424 0 1258400 -438.45424 -438.45424 0.27311572 0.32586714 0.38899827 0.10448176 -438.45424 0 1258500 -438.45424 -438.45424 -0.021624551 -0.041593762 -0.034057942 0.010778052 -438.45424 0 1258600 -438.45424 -438.45424 -0.0022532852 -0.003854555 0.00021580999 -0.0031211106 -438.45424 0 1258700 -438.45424 -438.45424 -0.00017991181 -2.9436182e-05 -0.00022955589 -0.00028074337 -438.45424 0 1258800 -438.45424 -438.45424 -8.0141312e-08 -3.6139101e-07 1.9836935e-07 -7.7402281e-08 -438.45424 0 1258900 -438.45424 -438.45424 -3.4722038e-11 -4.3471711e-12 7.1503151e-09 -7.2501341e-09 -438.45424 0 1259000 -438.45424 -438.45424 -8.3304204e-10 2.6555062e-10 2.1824237e-09 -4.9471005e-09 -438.45424 0 1259100 -438.45424 -438.45424 -1.0420749e-09 -4.8027193e-10 1.3669817e-09 -4.0129346e-09 -438.45424 0 1259174 -438.45424 -438.45424 1.2502213e-10 3.7848272e-10 2.7409921e-11 -3.0826259e-11 -438.45424 0 Loop time of 0.554491 on 1 procs for 1147 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 = -438.452856437 -438.454241032 -438.454241032 Force two-norm initial, final = 0.678922 1.01634e-12 Force max component initial, final = 0.647607 4.66166e-13 Final line search alpha, max atom move = 1 4.66166e-13 Iterations, force evaluations = 1147 2293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4381 | 0.4381 | 0.4381 | 0.0 | 79.01 Neigh | 0.02574 | 0.02574 | 0.02574 | 0.0 | 4.64 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 3.68 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.04 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.29 Other | | 0.06843 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1259174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259174 -438.50541 -438.50541 -148.79664 193.76016 -21.819465 -618.33061 -438.50541 0 1259200 -438.50711 -438.50711 4.2813284 -2.6109154 11.088099 4.3668021 -438.50711 0 1259300 -438.50734 -438.50734 -26.558632 -22.615102 -40.773488 -16.287307 -438.50734 0 1259400 -438.50735 -438.50735 -0.94959065 0.54244207 -3.442955 0.051740937 -438.50735 0 1259500 -438.50735 -438.50735 -0.25276944 0.25163312 -0.49890751 -0.51103393 -438.50735 0 1259600 -438.50735 -438.50735 0.044628814 0.050747898 0.030446994 0.052691549 -438.50735 0 1259700 -438.50735 -438.50735 0.0022346635 -0.00017554345 0.00051007851 0.0063694554 -438.50735 0 1259800 -438.50735 -438.50735 7.4693934e-05 -0.00040688077 0.00026194696 0.00036901561 -438.50735 0 1259900 -438.50735 -438.50735 -1.4926716e-05 -1.3614829e-05 -1.4241373e-05 -1.6923947e-05 -438.50735 0 1260000 -438.50735 -438.50735 -2.7366903e-09 -4.5341544e-09 -3.3173252e-09 -3.5859121e-10 -438.50735 0 1260100 -438.50735 -438.50735 -1.7938677e-09 5.121474e-10 -4.3425656e-09 -1.5511849e-09 -438.50735 0 1260125 -438.50735 -438.50735 2.6817949e-09 4.2620121e-09 3.0303454e-09 7.5302738e-10 -438.50735 0 Loop time of 0.42785 on 1 procs for 951 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 = -438.505406028 -438.50735172 -438.50735172 Force two-norm initial, final = 0.816833 7.18272e-12 Force max component initial, final = 0.761695 5.24831e-12 Final line search alpha, max atom move = 1 5.24831e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32994 | 0.32994 | 0.32994 | 0.0 | 77.12 Neigh | 0.031402 | 0.031402 | 0.031402 | 0.0 | 7.34 Comm | 0.017262 | 0.017262 | 0.017262 | 0.0 | 4.03 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.05 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.18 Other | | 0.04824 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 134 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 : 1260125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260125 -438.57351 -438.57351 -108.8043 328.39276 -6.2288713 -648.57679 -438.57351 0 1260200 -438.57571 -438.57571 7.8197536 29.555516 -17.184101 11.087845 -438.57571 0 1260300 -438.57574 -438.57574 -5.3432361 -9.8322378 -1.2487024 -4.9487683 -438.57574 0 1260400 -438.57575 -438.57575 -0.45602076 1.8851298 -0.64692828 -2.6062638 -438.57575 0 1260500 -438.57575 -438.57575 1.4575581 2.2607565 1.6452445 0.46667331 -438.57575 0 1260600 -438.57575 -438.57575 0.023007342 0.025540559 0.021379843 0.022101623 -438.57575 0 1260700 -438.57575 -438.57575 -0.00038658327 0.0048821968 -0.0095042914 0.0034623448 -438.57575 0 1260800 -438.57575 -438.57575 1.7098356e-05 -4.4836969e-05 3.8489621e-05 5.7642414e-05 -438.57575 0 1260900 -438.57575 -438.57575 -3.5951716e-08 -3.2651038e-08 -3.3911337e-08 -4.1292774e-08 -438.57575 0 1261000 -438.57575 -438.57575 -8.7341094e-09 -5.5493744e-09 -4.883152e-09 -1.5769802e-08 -438.57575 0 1261095 -438.57575 -438.57575 1.9447184e-09 7.2946795e-10 1.4502524e-09 3.6544347e-09 -438.57575 0 Loop time of 0.439887 on 1 procs for 970 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 = -438.57351073 -438.575754139 -438.575754139 Force two-norm initial, final = 0.912731 5.10878e-12 Force max component initial, final = 0.798856 4.50238e-12 Final line search alpha, max atom move = 1 4.50238e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33805 | 0.33805 | 0.33805 | 0.0 | 76.85 Neigh | 0.031292 | 0.031292 | 0.031292 | 0.0 | 7.11 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 4.18 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.04 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.19 Other | | 0.05109 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 132 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 : 1261095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261095 -438.6582 -438.6582 -39.728409 497.2876 19.361489 -635.83431 -438.6582 0 1261100 -438.65881 -438.65881 -130.88019 54.439985 -121.7334 -325.34716 -438.65881 0 1261200 -438.66049 -438.66049 -10.29522 -30.844234 3.9825828 -4.0240095 -438.66049 0 1261300 -438.66053 -438.66053 -0.10805859 0.029598187 3.682428 -4.0362019 -438.66053 0 1261400 -438.66053 -438.66053 -0.17478691 -0.17667434 -0.1066149 -0.24107148 -438.66053 0 1261500 -438.66053 -438.66053 -0.074082367 -0.072779416 -0.063987124 -0.085480563 -438.66053 0 1261600 -438.66053 -438.66053 -0.010281363 -0.0051368584 -0.0093110427 -0.016396187 -438.66053 0 1261700 -438.66053 -438.66053 -3.5859545e-05 -1.2957981e-05 -3.1008393e-05 -6.3612261e-05 -438.66053 0 1261800 -438.66053 -438.66053 4.1267986e-07 4.0637825e-07 4.3705291e-07 3.9460844e-07 -438.66053 0 1261900 -438.66053 -438.66053 5.5928839e-09 2.4228512e-08 6.1547687e-09 -1.3604629e-08 -438.66053 0 1262000 -438.66053 -438.66053 3.0099693e-09 1.9016069e-09 6.0299144e-09 1.0983866e-09 -438.66053 0 1262022 -438.66053 -438.66053 1.0914366e-08 1.4292465e-08 8.2677555e-09 1.0182877e-08 -438.66053 0 Loop time of 0.415324 on 1 procs for 927 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 = -438.658195492 -438.660529399 -438.660529399 Force two-norm initial, final = 1.00888 2.41896e-11 Force max component initial, final = 0.783077 1.7592e-11 Final line search alpha, max atom move = 1 1.7592e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31125 | 0.31125 | 0.31125 | 0.0 | 74.94 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 8.48 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 4.41 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.05 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.19 Other | | 0.04956 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1262022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262022 -438.75909 -438.75909 52.687682 707.82933 39.248144 -589.01442 -438.75909 0 1262100 -438.76125 -438.76125 -66.44257 -112.68964 -80.370565 -6.2675086 -438.76125 0 1262200 -438.76134 -438.76134 -15.003732 -9.124318 -15.177283 -20.709595 -438.76134 0 1262300 -438.76134 -438.76134 -0.062626069 -0.35496778 0.066819409 0.10027016 -438.76134 0 1262400 -438.76134 -438.76134 -0.03397145 -0.21059997 0.037285503 0.07140012 -438.76134 0 1262500 -438.76134 -438.76134 -0.0048649327 0.0037523325 -0.022241803 0.0038946728 -438.76134 0 1262600 -438.76134 -438.76134 -0.0029148396 -0.0021526554 -0.0036088015 -0.0029830617 -438.76134 0 1262700 -438.76134 -438.76134 -0.0018848522 -0.0042917329 -0.00084014806 -0.00052267557 -438.76134 0 1262800 -438.76134 -438.76134 3.9371777e-08 -1.7579469e-07 1.3947012e-07 1.544399e-07 -438.76134 0 1262822 -438.76134 -438.76134 2.7943915e-08 5.1090004e-08 -1.8411571e-09 3.4582899e-08 -438.76134 0 Loop time of 0.35393 on 1 procs for 800 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 = -438.759091592 -438.761341038 -438.761341038 Force two-norm initial, final = 1.14548 4.24846e-10 Force max component initial, final = 0.871683 9.68481e-11 Final line search alpha, max atom move = 1 9.68481e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26091 | 0.26091 | 0.26091 | 0.0 | 73.72 Neigh | 0.0362 | 0.0362 | 0.0362 | 0.0 | 10.23 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 4.33 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.18 Other | | 0.04072 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 149 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 : 1262822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262822 -438.86759 -438.86759 79.665247 792.63948 20.52161 -574.16535 -438.86759 0 1262900 -438.86988 -438.86988 -7.8613177 -5.9321381 -3.6274517 -14.024363 -438.86988 0 1263000 -438.86993 -438.86993 -0.21250414 -0.69168725 -0.051648289 0.10582311 -438.86993 0 1263100 -438.86993 -438.86993 0.1316932 0.1723949 0.14801317 0.074671531 -438.86993 0 1263200 -438.86993 -438.86993 -0.0053764714 -0.01361797 -0.011913311 0.0094018676 -438.86993 0 1263300 -438.86993 -438.86993 0.00013197126 8.3669702e-05 0.00011956015 0.00019268393 -438.86993 0 1263400 -438.86993 -438.86993 -1.5061045e-05 -8.9892918e-06 -6.1300431e-06 -3.00638e-05 -438.86993 0 1263500 -438.86993 -438.86993 2.0437577e-06 1.3657156e-06 9.1507284e-07 3.8504847e-06 -438.86993 0 1263568 -438.86993 -438.86993 3.7225324e-08 3.5410256e-08 4.0149939e-08 3.6115779e-08 -438.86993 0 Loop time of 0.362173 on 1 procs for 746 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 = -438.86758513 -438.869928453 -438.869928453 Force two-norm initial, final = 1.21489 8.3359e-11 Force max component initial, final = 0.976119 4.9459e-11 Final line search alpha, max atom move = 1 4.9459e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27499 | 0.27499 | 0.27499 | 0.0 | 75.93 Neigh | 0.028494 | 0.028494 | 0.028494 | 0.0 | 7.87 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 4.09 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.04 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.18 Other | | 0.04307 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1263568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263568 -438.96511 -438.96511 39.26606 705.18649 -17.170976 -570.21734 -438.96511 0 1263600 -438.96727 -438.96727 -10.92259 -30.803008 -52.516409 50.551647 -438.96727 0 1263700 -438.9675 -438.9675 -3.5149107 -3.8720956 -11.801044 5.1284073 -438.9675 0 1263800 -438.9675 -438.9675 -2.1665615 -1.6182169 -3.2004045 -1.6810632 -438.9675 0 1263900 -438.9675 -438.9675 -0.046530157 -0.10428829 -0.026752317 -0.0085498655 -438.9675 0 1264000 -438.9675 -438.9675 -0.024705425 -0.011175463 -0.019360419 -0.043580394 -438.9675 0 1264100 -438.9675 -438.9675 -0.007592904 0.025318631 -0.042540884 -0.0055564593 -438.9675 0 1264200 -438.9675 -438.9675 -0.0018941288 -0.0020100721 -0.0012530965 -0.0024192178 -438.9675 0 1264300 -438.9675 -438.9675 1.9805474e-06 -1.4740662e-05 9.5626139e-06 1.1119691e-05 -438.9675 0 1264388 -438.9675 -438.9675 -4.2970657e-07 -3.919227e-07 -4.8402667e-07 -4.1317034e-07 -438.9675 0 Loop time of 0.411756 on 1 procs for 820 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 = -438.965107492 -438.967503856 -438.967503856 Force two-norm initial, final = 1.12733 9.20851e-10 Force max component initial, final = 0.868446 5.96256e-10 Final line search alpha, max atom move = 1 5.96256e-10 Iterations, force evaluations = 820 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31452 | 0.31452 | 0.31452 | 0.0 | 76.39 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 7.48 Comm | 0.017337 | 0.017337 | 0.017337 | 0.0 | 4.21 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.04 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.19 Other | | 0.04811 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1264388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264388 -439.03801 -439.03801 -41.895261 416.9372 11.415018 -554.038 -439.03801 0 1264400 -439.0395 -439.0395 35.353961 21.878081 135.3469 -51.163098 -439.0395 0 1264500 -439.04028 -439.04028 -60.504769 -5.0504589 -114.7515 -61.712346 -439.04028 0 1264600 -439.04031 -439.04031 -2.0273702 -7.3871871 2.8223533 -1.5172767 -439.04031 0 1264700 -439.04031 -439.04031 0.45273402 0.75989943 -0.24713222 0.84543484 -439.04031 0 1264800 -439.04031 -439.04031 0.26573251 0.095860368 0.34542722 0.35590994 -439.04031 0 1264900 -439.04031 -439.04031 0.0022357393 0.0048320025 -0.0012510795 0.0031262948 -439.04031 0 1265000 -439.04031 -439.04031 0.00010961226 4.2242925e-05 0.00018081515 0.00010577871 -439.04031 0 1265100 -439.04031 -439.04031 1.4081684e-06 7.6778733e-07 9.6228544e-07 2.4944324e-06 -439.04031 0 1265168 -439.04031 -439.04031 -7.3306709e-09 -2.1400936e-08 -1.1808497e-08 1.121742e-08 -439.04031 0 Loop time of 0.365581 on 1 procs for 780 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 = -439.038005191 -439.040312357 -439.040312357 Force two-norm initial, final = 0.867332 4.32236e-11 Force max component initial, final = 0.682315 2.63402e-11 Final line search alpha, max atom move = 1 2.63402e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27556 | 0.27556 | 0.27556 | 0.0 | 75.38 Neigh | 0.032946 | 0.032946 | 0.032946 | 0.0 | 9.01 Comm | 0.015521 | 0.015521 | 0.015521 | 0.0 | 4.25 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.06 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.18 Other | | 0.04069 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 149 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 : 1265168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265168 -439.09439 -439.09439 -278.67489 -258.30674 88.23313 -665.95107 -439.09439 0 1265200 -439.09804 -439.09804 43.153285 188.84644 -86.328636 26.942054 -439.09804 0 1265300 -439.09842 -439.09842 -65.9951 -86.351765 -31.226969 -80.406567 -439.09842 0 1265400 -439.09847 -439.09847 -1.8994146 -1.2300296 -2.5073094 -1.9609049 -439.09847 0 1265500 -439.09847 -439.09847 2.128549 11.618696 3.3826446 -8.6156936 -439.09847 0 1265600 -439.09847 -439.09847 -0.082004757 -0.044136586 -0.04572284 -0.15615485 -439.09847 0 1265700 -439.09847 -439.09847 -0.0047869965 -0.0094062222 0.0027538043 -0.0077085715 -439.09847 0 1265800 -439.09847 -439.09847 -0.00050326623 -0.00034550204 -0.0010210616 -0.00014323504 -439.09847 0 1265900 -439.09847 -439.09847 0.0014084395 0.0013345561 0.0014295338 0.0014612285 -439.09847 0 1266000 -439.09847 -439.09847 -4.4339297e-07 -2.6530396e-07 -2.3734906e-08 -1.04114e-06 -439.09847 0 1266100 -439.09847 -439.09847 3.4337106e-08 1.2968476e-08 3.7516452e-08 5.2526391e-08 -439.09847 0 1266113 -439.09847 -439.09847 -1.0010085e-08 1.502748e-08 -1.5910408e-09 -4.3466693e-08 -439.09847 0 Loop time of 0.4586 on 1 procs for 945 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 = -439.094390845 -439.098473997 -439.098473997 Force two-norm initial, final = 0.909344 5.80953e-11 Force max component initial, final = 0.820099 5.35367e-11 Final line search alpha, max atom move = 1 5.35367e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34758 | 0.34758 | 0.34758 | 0.0 | 75.79 Neigh | 0.040078 | 0.040078 | 0.040078 | 0.0 | 8.74 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 4.02 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.05 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.17 Other | | 0.0515 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1266113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266113 -439.15016 -439.15016 -537.98886 -964.98072 160.03817 -809.02404 -439.15016 0 1266200 -439.15632 -439.15632 18.770948 5.5966614 7.6166307 43.099552 -439.15632 0 1266300 -439.15653 -439.15653 7.0422763 5.9796439 11.554989 3.5921962 -439.15653 0 1266400 -439.15654 -439.15654 2.9665421 3.9423972 1.17024 3.7869891 -439.15654 0 1266500 -439.15654 -439.15654 0.57480462 0.84393306 0.43658592 0.44389489 -439.15654 0 1266600 -439.15654 -439.15654 -0.38918984 -0.1257594 -0.93923827 -0.10257186 -439.15654 0 1266700 -439.15654 -439.15654 -0.012713079 -0.011771397 -0.028869493 0.0025016514 -439.15654 0 1266800 -439.15654 -439.15654 -0.014026639 0.013884791 -0.056343324 0.00037861628 -439.15654 0 1266862 -439.15654 -439.15654 -0.0096094533 -0.010561743 -0.0096452439 -0.0086213728 -439.15654 0 Loop time of 0.424 on 1 procs for 749 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 = -439.150157551 -439.15654456 -439.15654456 Force two-norm initial, final = 1.58309 2.08164e-05 Force max component initial, final = 1.18807 1.30078e-05 Final line search alpha, max atom move = 1 1.30078e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28789 | 0.28789 | 0.28789 | 0.0 | 67.90 Neigh | 0.070956 | 0.070956 | 0.070956 | 0.0 | 16.73 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 3.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.15 Other | | 0.04934 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 201 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 : 1266862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266862 -439.20182 -439.20182 -518.67711 -1132.6141 252.18612 -675.60333 -439.20182 0 1266900 -439.20632 -439.20632 29.406837 10.976684 90.474168 -13.230341 -439.20632 0 1267000 -439.20665 -439.20665 -1.0497201 -2.846316 -2.3949919 2.0921475 -439.20665 0 1267100 -439.20667 -439.20667 -0.78079035 -2.1970603 -0.072592058 -0.072718748 -439.20667 0 1267200 -439.20667 -439.20667 0.091132671 0.19147856 0.39124479 -0.30932534 -439.20667 0 1267300 -439.20668 -439.20668 2.1449071e-05 0.0010927214 0.002791072 -0.0038194462 -439.20668 0 1267400 -439.20668 -439.20668 2.091714e-07 -1.9475381e-05 -4.981956e-05 6.9922454e-05 -439.20668 0 1267500 -439.20668 -439.20668 -5.8402007e-08 6.4432436e-07 3.3830169e-07 -1.1578321e-06 -439.20668 0 Loop time of 0.29085 on 1 procs for 638 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 = -439.201817463 -439.206675256 -439.206675256 Force two-norm initial, final = 1.66677 1.68955e-09 Force max component initial, final = 1.39391 1.42476e-09 Final line search alpha, max atom move = 1 1.42476e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21463 | 0.21463 | 0.21463 | 0.0 | 73.79 Neigh | 0.030692 | 0.030692 | 0.030692 | 0.0 | 10.55 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 4.25 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.04 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.17 Other | | 0.03255 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1267500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267500 -439.23117 -439.23117 -235.12795 -874.17847 399.91708 -231.12245 -439.23117 0 1267600 -439.23333 -439.23333 4.3589318 -4.1175929 6.2938224 10.900566 -439.23333 0 1267700 -439.23336 -439.23336 4.5854033 0.18670122 7.4123341 6.1571747 -439.23336 0 1267800 -439.23336 -439.23336 -14.363779 -12.032648 -16.548296 -14.510394 -439.23336 0 1267900 -439.23337 -439.23337 0.111264 -0.16963183 0.42941571 0.074008109 -439.23337 0 1268000 -439.23337 -439.23337 0.17669894 0.71135782 0.24026272 -0.42152372 -439.23337 0 1268100 -439.23337 -439.23337 0.049198338 0.066066633 0.060848413 0.020679968 -439.23337 0 1268200 -439.23337 -439.23337 0.075718687 -0.098526078 0.17362214 0.15206 -439.23337 0 1268300 -439.23337 -439.23337 0.0048825811 0.0044043077 0.0037823003 0.0064611354 -439.23337 0 1268400 -439.23337 -439.23337 -2.4563585e-07 -5.9393274e-07 -3.2882988e-07 1.8585506e-07 -439.23337 0 1268500 -439.23337 -439.23337 -2.074668e-08 -2.9155825e-09 -9.1877913e-08 3.2553454e-08 -439.23337 0 1268542 -439.23337 -439.23337 3.7365245e-09 1.5679429e-09 -2.2546514e-09 1.1896282e-08 -439.23337 0 Loop time of 0.451848 on 1 procs for 1042 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 = -439.231167178 -439.233368192 -439.233368192 Force two-norm initial, final = 1.22436 1.75222e-11 Force max component initial, final = 1.07551 1.46342e-11 Final line search alpha, max atom move = 1 1.46342e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3475 | 0.3475 | 0.3475 | 0.0 | 76.91 Neigh | 0.029634 | 0.029634 | 0.029634 | 0.0 | 6.56 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 4.26 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.05 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.19 Other | | 0.05434 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 127 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 : 1268542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268542 -439.23054 -439.23054 142.19311 -418.53436 560.05902 285.05468 -439.23054 0 1268600 -439.23202 -439.23202 -7.5729837 -19.773583 -9.7463172 6.8009492 -439.23202 0 1268700 -439.23205 -439.23205 -6.9042581 -5.8582704 -4.2538623 -10.600642 -439.23205 0 1268800 -439.23205 -439.23205 2.7198721 2.3611878 2.3470682 3.4513603 -439.23205 0 1268900 -439.23205 -439.23205 0.24066262 -0.083105665 0.29711389 0.50797964 -439.23205 0 1269000 -439.23205 -439.23205 -0.13097393 -0.14967657 -0.088824766 -0.15442046 -439.23205 0 1269100 -439.23205 -439.23205 -0.0073436802 -0.0071364179 -0.017990737 0.0030961143 -439.23205 0 1269200 -439.23205 -439.23205 -0.023511383 -0.022697345 -0.012591279 -0.035245525 -439.23205 0 1269300 -439.23205 -439.23205 -7.1188448e-05 -0.00013972876 0.00084552933 -0.00091936592 -439.23205 0 1269400 -439.23205 -439.23205 4.8350057e-05 5.3778241e-05 6.4808627e-05 2.6463302e-05 -439.23205 0 1269500 -439.23205 -439.23205 5.2225402e-06 2.4686977e-06 6.4528712e-06 6.7460518e-06 -439.23205 0 1269600 -439.23205 -439.23205 -9.143521e-08 -4.4785029e-07 -3.7067682e-07 5.4422148e-07 -439.23205 0 1269700 -439.23205 -439.23205 6.0050238e-08 7.1577478e-08 4.9296691e-08 5.9276545e-08 -439.23205 0 1269800 -439.23205 -439.23205 2.6594212e-09 -1.1940759e-09 8.6559762e-09 5.1636322e-10 -439.23205 0 1269894 -439.23205 -439.23205 -8.5081861e-10 -2.6246853e-09 3.2310815e-10 -2.5087864e-10 -439.23205 0 Loop time of 0.55629 on 1 procs for 1352 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 = -439.230540212 -439.232051947 -439.232051947 Force two-norm initial, final = 0.938624 3.49313e-12 Force max component initial, final = 0.688953 3.23125e-12 Final line search alpha, max atom move = 1 3.23125e-12 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44541 | 0.44541 | 0.44541 | 0.0 | 80.07 Neigh | 0.019547 | 0.019547 | 0.019547 | 0.0 | 3.51 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 4.07 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.05 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.19 Other | | 0.06736 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1269894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269894 -439.20448 -439.20448 419.92942 -34.536339 672.55181 621.7728 -439.20448 0 1269900 -439.20653 -439.20653 -969.45839 -488.68296 -1118.8056 -1300.8866 -439.20653 0 1270000 -439.20774 -439.20774 -34.659395 -62.901288 -6.3355565 -34.74134 -439.20774 0 1270100 -439.20778 -439.20778 0.3821441 0.8529473 0.92723312 -0.63374811 -439.20778 0 1270200 -439.20778 -439.20778 -0.62185808 -1.2271161 0.041487169 -0.67994527 -439.20778 0 1270300 -439.20779 -439.20779 -0.55918338 1.6672519 -2.2226338 -1.1221683 -439.20779 0 1270400 -439.20779 -439.20779 -0.080735155 -0.028931113 -0.018576144 -0.19469821 -439.20779 0 1270500 -439.20779 -439.20779 -0.010929085 -0.02347003 -0.022853093 0.013535869 -439.20779 0 1270600 -439.20779 -439.20779 0.00054764521 0.00051421142 0.00053875519 0.00058996901 -439.20779 0 1270681 -439.20779 -439.20779 -1.4128217e-05 -0.00011525089 9.8199099e-05 -2.533286e-05 -439.20779 0 Loop time of 0.392169 on 1 procs for 787 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 = -439.20447532 -439.20778615 -439.20778615 Force two-norm initial, final = 1.14979 2.01756e-07 Force max component initial, final = 0.827405 1.41885e-07 Final line search alpha, max atom move = 1 1.41885e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28675 | 0.28675 | 0.28675 | 0.0 | 73.12 Neigh | 0.044283 | 0.044283 | 0.044283 | 0.0 | 11.29 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 4.27 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.17 Other | | 0.04358 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1270681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270681 -439.1625 -439.1625 582.44537 199.11445 745.81232 802.40935 -439.1625 0 1270700 -439.16671 -439.16671 -46.049384 -141.26465 88.505463 -85.388968 -439.16671 0 1270800 -439.16728 -439.16728 2.9805894 4.0918998 8.0643032 -3.2144348 -439.16728 0 1270900 -439.1673 -439.1673 -1.5060083 -2.6661339 -0.92788492 -0.92400603 -439.1673 0 1271000 -439.1673 -439.1673 1.5367404 1.5676637 0.98765712 2.0549003 -439.1673 0 1271100 -439.16731 -439.16731 -0.17649742 -0.43211833 -0.074595033 -0.022778903 -439.16731 0 1271200 -439.16731 -439.16731 -0.15275984 -0.12557645 -0.34961685 0.016913778 -439.16731 0 1271237 -439.16731 -439.16731 0.017559023 0.047228392 0.014468548 -0.0090198715 -439.16731 0 Loop time of 0.270021 on 1 procs for 556 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 = -439.162500644 -439.16730518 -439.16730518 Force two-norm initial, final = 1.39692 7.8884e-05 Force max component initial, final = 0.9874 5.81527e-05 Final line search alpha, max atom move = 1 5.81527e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19445 | 0.19445 | 0.19445 | 0.0 | 72.01 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 11.85 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 4.41 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.17 Other | | 0.03108 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1271237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271237 -439.11256 -439.11256 576.39438 190.35722 730.79576 808.03017 -439.11256 0 1271300 -439.1172 -439.1172 -100.70652 -134.38405 -113.48753 -54.247973 -439.1172 0 1271400 -439.11735 -439.11735 -1.6815704 -1.9356358 -3.9492404 0.84016491 -439.11735 0 1271500 -439.11735 -439.11735 -0.18728767 1.2151997 -0.62587837 -1.1511844 -439.11735 0 1271600 -439.11735 -439.11735 0.32694433 0.38539262 0.43036431 0.16507607 -439.11735 0 1271700 -439.11735 -439.11735 -0.14572307 -0.12737871 -0.52887204 0.21908153 -439.11735 0 1271800 -439.11735 -439.11735 0.06049482 0.045322583 0.1750007 -0.038838822 -439.11735 0 1271900 -439.11735 -439.11735 -0.078723507 -0.078222645 -0.089981962 -0.067965914 -439.11735 0 1271966 -439.11735 -439.11735 0.002699959 0.0017887505 0.0033747944 0.0029363322 -439.11735 0 Loop time of 0.349155 on 1 procs for 729 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 = -439.112562725 -439.117350701 -439.117350701 Force two-norm initial, final = 1.38694 6.20509e-06 Force max component initial, final = 0.994659 4.15426e-06 Final line search alpha, max atom move = 1 4.15426e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25835 | 0.25835 | 0.25835 | 0.0 | 73.99 Neigh | 0.032314 | 0.032314 | 0.032314 | 0.0 | 9.26 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 4.48 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.05 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.21 Other | | 0.04195 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1271966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271966 -439.0621 -439.0621 377.55044 -3.386362 524.62673 611.41094 -439.0621 0 1272000 -439.06486 -439.06486 -13.949222 -21.455261 -21.064498 0.67209448 -439.06486 0 1272100 -439.06501 -439.06501 -2.3356302 -3.5232964 -0.66752462 -2.8160696 -439.06501 0 1272200 -439.06502 -439.06502 0.56389726 -0.39144479 0.98668276 1.0964538 -439.06502 0 1272300 -439.06502 -439.06502 0.1962298 0.51249266 -0.46629428 0.54249102 -439.06502 0 1272400 -439.06503 -439.06503 0.023171975 -0.14992608 0.061764857 0.15767715 -439.06503 0 1272500 -439.06503 -439.06503 0.0042103255 0.0035633536 0.0052274543 0.0038401687 -439.06503 0 1272577 -439.06503 -439.06503 -0.0029651349 -0.0024468852 -0.0034544368 -0.0029940828 -439.06503 0 Loop time of 0.289466 on 1 procs for 611 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 = -439.062098746 -439.065025922 -439.065025922 Force two-norm initial, final = 1.01192 6.39126e-06 Force max component initial, final = 0.752899 4.2537e-06 Final line search alpha, max atom move = 1 4.2537e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21219 | 0.21219 | 0.21219 | 0.0 | 73.31 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 10.27 Comm | 0.012976 | 0.012976 | 0.012976 | 0.0 | 4.48 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.18 Other | | 0.03393 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 127 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 : 1272577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272577 -439.01701 -439.01701 83.109258 -244.86647 180.68417 313.51008 -439.01701 0 1272600 -439.01778 -439.01778 15.175665 14.366771 13.998571 17.161654 -439.01778 0 1272700 -439.0179 -439.0179 22.328286 40.120791 6.0969449 20.767121 -439.0179 0 1272800 -439.01791 -439.01791 2.8334472 -1.8627235 7.9875286 2.3755364 -439.01791 0 1272900 -439.01791 -439.01791 0.40246992 0.35626488 0.26931372 0.58183115 -439.01791 0 1273000 -439.01791 -439.01791 -0.057134974 -0.068680378 -0.054370854 -0.048353689 -439.01791 0 1273100 -439.01791 -439.01791 -5.8613848e-05 0.0001947537 -0.0002329051 -0.00013769014 -439.01791 0 1273200 -439.01791 -439.01791 -1.1336591e-06 -3.0228369e-06 -1.9113851e-06 1.5332447e-06 -439.01791 0 1273300 -439.01791 -439.01791 2.6042356e-07 -8.1178385e-09 4.0380755e-07 3.8558098e-07 -439.01791 0 1273384 -439.01791 -439.01791 -1.7796078e-09 5.0332562e-09 -2.4184033e-09 -7.9536762e-09 -439.01791 0 Loop time of 0.327389 on 1 procs for 807 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 = -439.017010571 -439.017914425 -439.017914425 Force two-norm initial, final = 0.54824 1.23063e-11 Force max component initial, final = 0.38616 9.79547e-12 Final line search alpha, max atom move = 1 9.79547e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24843 | 0.24843 | 0.24843 | 0.0 | 75.88 Neigh | 0.025478 | 0.025478 | 0.025478 | 0.0 | 7.78 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 4.27 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.05 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.19 Other | | 0.03873 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1273384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273384 -438.98081 -438.98081 -119.93383 -357.76487 -94.211519 92.174908 -438.98081 0 1273400 -438.98091 -438.98091 11.850196 35.838857 -33.240933 32.952666 -438.98091 0 1273500 -438.98094 -438.98094 -2.0477433 1.4974787 -6.2747279 -1.3659809 -438.98094 0 1273600 -438.98095 -438.98095 -1.2036804 0.13727691 -1.5422917 -2.2060265 -438.98095 0 1273700 -438.98095 -438.98095 -0.010275918 -0.13301181 0.071648573 0.030535483 -438.98095 0 1273800 -438.98095 -438.98095 -0.0074519567 -0.006103974 -0.0024378117 -0.013814084 -438.98095 0 1273818 -438.98095 -438.98095 -0.0011814447 -0.0029812153 -0.0025506935 0.0019875748 -438.98095 0 Loop time of 0.171738 on 1 procs for 434 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 = -438.980812418 -438.980945872 -438.980945872 Force two-norm initial, final = 0.470507 1.18153e-05 Force max component initial, final = 0.4407 3.67307e-06 Final line search alpha, max atom move = 1 3.67307e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13409 | 0.13409 | 0.13409 | 0.0 | 78.08 Neigh | 0.0092409 | 0.0092409 | 0.0092409 | 0.0 | 5.38 Comm | 0.0071404 | 0.0071404 | 0.0071404 | 0.0 | 4.16 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.07 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.22 Other | | 0.02078 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 42 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 : 1273818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273818 -438.95542 -438.95542 -141.36113 -292.97725 -163.70827 32.602131 -438.95542 0 1273900 -438.95547 -438.95547 1.0175797 1.440018 0.82187862 0.7908425 -438.95547 0 1274000 -438.95547 -438.95547 0.06810081 0.14992769 0.034287018 0.020087724 -438.95547 0 1274100 -438.95547 -438.95547 0.10178385 0.087938113 0.25518879 -0.037775357 -438.95547 0 1274200 -438.95547 -438.95547 -0.00013600222 0.0035780137 -0.00061825713 -0.0033677632 -438.95547 0 1274300 -438.95547 -438.95547 -3.891464e-06 -2.7153419e-06 -5.4799467e-06 -3.4791034e-06 -438.95547 0 1274361 -438.95547 -438.95547 -3.3083491e-09 -5.4681749e-09 1.0598503e-09 -5.5167227e-09 -438.95547 0 Loop time of 0.211555 on 1 procs for 543 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 = -438.955419781 -438.955468374 -438.955468374 Force two-norm initial, final = 0.415493 2.8782e-11 Force max component initial, final = 0.36087 7.55784e-12 Final line search alpha, max atom move = 1 7.55784e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17165 | 0.17165 | 0.17165 | 0.0 | 81.14 Neigh | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 1.03 Comm | 0.0090041 | 0.0090041 | 0.0090041 | 0.0 | 4.26 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.05 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.22 Other | | 0.02814 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1274361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274361 -438.94151 -438.94151 -67.536751 -149.10683 -96.82928 43.325857 -438.94151 0 1274400 -438.94153 -438.94153 -0.5618965 0.69151013 -1.2605184 -1.1166812 -438.94153 0 1274500 -438.94153 -438.94153 0.071930357 0.2598489 -0.087732566 0.043674738 -438.94153 0 1274600 -438.94153 -438.94153 0.20299279 0.17044015 0.14368002 0.29485819 -438.94153 0 1274700 -438.94153 -438.94153 0.1159995 0.043076596 0.16841949 0.1365024 -438.94153 0 1274800 -438.94153 -438.94153 -0.0023903493 -0.0020959342 -0.0048541444 -0.0002209692 -438.94153 0 1274900 -438.94153 -438.94153 -0.00015755026 -0.00014702954 0.00016107755 -0.00048669881 -438.94153 0 1275000 -438.94153 -438.94153 -5.0866613e-06 -5.1446057e-06 1.3785069e-05 -2.3900447e-05 -438.94153 0 1275100 -438.94153 -438.94153 1.9741766e-08 4.2383374e-07 -3.6211597e-07 -2.4924794e-09 -438.94153 0 1275119 -438.94153 -438.94153 4.7112764e-09 8.2262104e-09 -5.5112085e-09 1.1418827e-08 -438.94153 0 Loop time of 0.294965 on 1 procs for 758 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 = -438.941512487 -438.941533263 -438.941533263 Force two-norm initial, final = 0.225566 3.94358e-11 Force max component initial, final = 0.183644 1.40619e-11 Final line search alpha, max atom move = 1 1.40619e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23861 | 0.23861 | 0.23861 | 0.0 | 80.90 Neigh | 0.0030856 | 0.0030856 | 0.0030856 | 0.0 | 1.05 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 4.15 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.06 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.22 Other | | 0.0402 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1275119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275119 -438.94029 -438.94029 9.0453874 -9.8131858 -6.6384978 43.587846 -438.94029 0 1275200 -438.94029 -438.94029 0.30253593 0.31749867 0.28789966 0.30220945 -438.94029 0 1275300 -438.94029 -438.94029 0.069901435 0.21623765 0.019448788 -0.02598213 -438.94029 0 1275400 -438.94029 -438.94029 0.0020496553 -0.014882693 0.014985874 0.0060457848 -438.94029 0 1275500 -438.94029 -438.94029 3.1952156e-05 0.00038769869 0.00019244994 -0.00048429217 -438.94029 0 1275600 -438.94029 -438.94029 2.6248445e-07 -1.5164431e-06 1.6711993e-06 6.3269717e-07 -438.94029 0 1275700 -438.94029 -438.94029 -7.6436278e-08 -3.6213415e-07 -6.1839436e-09 1.3900926e-07 -438.94029 0 1275800 -438.94029 -438.94029 4.0778974e-09 -1.5689971e-11 6.7679217e-09 5.4814605e-09 -438.94029 0 Loop time of 0.24037 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 = -438.940289741 -438.940294897 -438.940294897 Force two-norm initial, final = 0.0558954 1.23233e-11 Force max component initial, final = 0.0536819 8.33541e-12 Final line search alpha, max atom move = 1 8.33541e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19428 | 0.19428 | 0.19428 | 0.0 | 80.82 Neigh | 0.0048194 | 0.0048194 | 0.0048194 | 0.0 | 2.00 Comm | 0.0096939 | 0.0096939 | 0.0096939 | 0.0 | 4.03 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.20 Other | | 0.031 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1275800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275800 -438.95184 -438.95184 83.138907 127.57916 83.051422 38.786143 -438.95184 0 1275900 -438.95186 -438.95186 -0.091579574 0.18722025 -0.41791154 -0.044047436 -438.95186 0 1276000 -438.95186 -438.95186 -0.19076375 -0.14187068 -0.28308277 -0.1473378 -438.95186 0 1276100 -438.95186 -438.95186 -0.088071236 0.0054172937 -0.21105796 -0.058573037 -438.95186 0 1276200 -438.95186 -438.95186 -0.0044057498 0.014098957 -0.015225535 -0.012090672 -438.95186 0 1276300 -438.95186 -438.95186 1.3354611e-05 0.00080597506 0.0012612177 -0.0020271289 -438.95186 0 1276400 -438.95186 -438.95186 -2.1923834e-05 -3.7356771e-05 1.3214329e-05 -4.1629061e-05 -438.95186 0 1276500 -438.95186 -438.95186 8.7026945e-09 2.6965687e-08 3.0680254e-08 -3.1537858e-08 -438.95186 0 1276600 -438.95186 -438.95186 -6.57583e-08 -1.4423348e-09 -7.6443055e-08 -1.1938951e-07 -438.95186 0 1276692 -438.95186 -438.95186 2.6731047e-09 4.1495307e-09 4.1464528e-09 -2.7666946e-10 -438.95186 0 Loop time of 0.339406 on 1 procs for 892 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 = -438.951844965 -438.951856957 -438.951856957 Force two-norm initial, final = 0.193682 7.47382e-12 Force max component initial, final = 0.157124 5.11038e-12 Final line search alpha, max atom move = 1 5.11038e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27535 | 0.27535 | 0.27535 | 0.0 | 81.13 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 1.07 Comm | 0.013922 | 0.013922 | 0.013922 | 0.0 | 4.10 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.06 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.22 Other | | 0.04555 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1276692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276692 -438.97503 -438.97503 161.5946 274.02273 161.48823 49.272858 -438.97503 0 1276700 -438.97507 -438.97507 22.50672 4.7591116 10.503978 52.257071 -438.97507 0 1276800 -438.97507 -438.97507 -0.20421129 -0.63656365 0.086337975 -0.062408201 -438.97507 0 1276900 -438.97507 -438.97507 -0.062971709 -0.1672975 -0.08596808 0.064350457 -438.97507 0 1277000 -438.97507 -438.97507 -0.011331495 -0.0067289228 -0.0058926226 -0.021372939 -438.97507 0 1277100 -438.97507 -438.97507 -0.11405609 -0.15915054 -0.057507721 -0.12551001 -438.97507 0 1277200 -438.97507 -438.97507 -1.2963061e-05 -0.00016197552 -6.9605707e-05 0.00019269205 -438.97507 0 1277236 -438.97507 -438.97507 -8.0864969e-06 1.8809713e-05 -7.9851089e-06 -3.5084095e-05 -438.97507 0 Loop time of 0.213514 on 1 procs for 544 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 = -438.97502551 -438.975072355 -438.975072355 Force two-norm initial, final = 0.396774 5.01294e-08 Force max component initial, final = 0.337498 4.32188e-08 Final line search alpha, max atom move = 1 4.32188e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17128 | 0.17128 | 0.17128 | 0.0 | 80.22 Neigh | 0.0053439 | 0.0053439 | 0.0053439 | 0.0 | 2.50 Comm | 0.0088727 | 0.0088727 | 0.0088727 | 0.0 | 4.16 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.08 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.20 Other | | 0.02742 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1277236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277236 -439.00951 -439.00951 159.53503 355.71014 122.61078 0.28417689 -439.00951 0 1277300 -439.00959 -439.00959 -0.38953984 -0.21971424 -0.38114526 -0.56776003 -439.00959 0 1277400 -439.00959 -439.00959 -0.16316592 -0.032715494 0.62947819 -1.0862605 -439.00959 0 1277500 -439.00959 -439.00959 0.017990425 0.060623029 -0.040617701 0.033965948 -439.00959 0 1277600 -439.00959 -439.00959 0.19970977 0.21253869 0.17191167 0.21467893 -439.00959 0 1277700 -439.00959 -439.00959 -0.0031912883 -0.0041769428 -0.0059908252 0.00059390323 -439.00959 0 1277800 -439.00959 -439.00959 1.8631284e-05 -0.0001439227 0.00043821754 -0.00023840099 -439.00959 0 1277874 -439.00959 -439.00959 -8.1213903e-05 -0.00012978342 -8.549312e-05 -2.8365172e-05 -439.00959 0 Loop time of 0.251478 on 1 procs for 638 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 = -439.009511384 -439.009588054 -439.009588054 Force two-norm initial, final = 0.463808 1.98454e-07 Force max component initial, final = 0.438149 1.59835e-07 Final line search alpha, max atom move = 1 1.59835e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20043 | 0.20043 | 0.20043 | 0.0 | 79.70 Neigh | 0.0075812 | 0.0075812 | 0.0075812 | 0.0 | 3.01 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 4.21 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.04 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.20 Other | | 0.0323 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1277874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277874 -439.05351 -439.05351 -23.240003 248.7578 -120.9438 -197.53402 -439.05351 0 1277900 -439.05401 -439.05401 28.932196 46.205652 56.395615 -15.80468 -439.05401 0 1278000 -439.05404 -439.05404 0.43363507 1.4963432 -0.028522278 -0.16691574 -439.05404 0 1278100 -439.05404 -439.05404 0.43298764 0.41552737 0.66715046 0.21628509 -439.05404 0 1278200 -439.05404 -439.05404 -0.0028754762 0.026757218 0.059664834 -0.09504848 -439.05404 0 1278300 -439.05404 -439.05404 -8.1525206e-05 0.0021818639 0.00082044542 -0.0032468849 -439.05404 0 1278400 -439.05404 -439.05404 -9.4465282e-06 0.00010367328 -0.00021996903 8.795617e-05 -439.05404 0 1278500 -439.05404 -439.05404 -1.9173356e-05 -2.8856063e-05 -2.8613764e-06 -2.5802629e-05 -439.05404 0 1278536 -439.05404 -439.05404 2.0477659e-06 2.3971535e-06 7.350273e-07 3.0111168e-06 -439.05404 0 Loop time of 0.289223 on 1 procs for 662 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 = -439.053513238 -439.054040258 -439.054040258 Force two-norm initial, final = 0.426504 5.48675e-09 Force max component initial, final = 0.306437 3.70969e-09 Final line search alpha, max atom move = 1 3.70969e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22258 | 0.22258 | 0.22258 | 0.0 | 76.96 Neigh | 0.017953 | 0.017953 | 0.017953 | 0.0 | 6.21 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 4.21 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.05 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.19 Other | | 0.03582 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 78 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 : 1278536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278536 -439.10132 -439.10132 -333.20374 -23.023237 -481.55942 -495.02857 -439.10132 0 1278600 -439.10338 -439.10338 -11.608794 -24.52102 -8.082766 -2.222595 -439.10338 0 1278700 -439.10343 -439.10343 -2.5578266 -2.7810989 2.7088067 -7.6011876 -439.10343 0 1278800 -439.10344 -439.10344 -0.72941815 -0.84613382 -0.28187895 -1.0602417 -439.10344 0 1278900 -439.10344 -439.10344 0.1202272 0.1202813 0.074106562 0.16629375 -439.10344 0 1279000 -439.10344 -439.10344 -6.5829125e-07 -3.8308251e-05 8.0438344e-05 -4.4104967e-05 -439.10344 0 1279100 -439.10344 -439.10344 8.3079893e-06 8.1840417e-06 8.9590184e-06 7.7809079e-06 -439.10344 0 1279108 -439.10344 -439.10344 1.5022667e-07 -1.7562835e-06 1.7453145e-06 4.6164899e-07 -439.10344 0 Loop time of 0.267467 on 1 procs for 572 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 = -439.101321185 -439.103437038 -439.103437038 Force two-norm initial, final = 0.868342 3.2122e-09 Force max component initial, final = 0.609795 2.16251e-09 Final line search alpha, max atom move = 1 2.16251e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19514 | 0.19514 | 0.19514 | 0.0 | 72.96 Neigh | 0.027564 | 0.027564 | 0.027564 | 0.0 | 10.31 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 4.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.05 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.18 Other | | 0.03204 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1279108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279108 -439.14639 -439.14639 -541.07872 -225.20428 -708.66668 -689.36519 -439.14639 0 1279200 -439.15004 -439.15004 -16.683668 -27.229576 -29.07832 6.2568927 -439.15004 0 1279300 -439.15009 -439.15009 8.1997725 12.434702 4.0411291 8.1234868 -439.15009 0 1279400 -439.1501 -439.1501 -2.7969587 -3.8953657 -0.39335744 -4.1021531 -439.1501 0 1279500 -439.1501 -439.1501 -0.05035305 -0.033764958 0.0019622039 -0.1192564 -439.1501 0 1279600 -439.1501 -439.1501 -0.060526631 -0.11614784 -0.10573226 0.040300213 -439.1501 0 1279700 -439.1501 -439.1501 -0.042952035 0.0054742593 -0.056696817 -0.077633546 -439.1501 0 1279800 -439.1501 -439.1501 -0.057104638 -0.062312416 -0.035247878 -0.07375362 -439.1501 0 1279900 -439.1501 -439.1501 0.0088667193 0.0070950638 0.008018831 0.011486263 -439.1501 0 1280000 -439.1501 -439.1501 4.6422386e-05 4.1125943e-05 2.8181289e-05 6.9959926e-05 -439.1501 0 1280062 -439.1501 -439.1501 1.8237023e-06 5.3655477e-06 -2.1466936e-06 2.2522529e-06 -439.1501 0 Loop time of 0.417045 on 1 procs for 954 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 = -439.146386004 -439.150096165 -439.150096165 Force two-norm initial, final = 1.2698 7.9067e-09 Force max component initial, final = 0.87278 6.60476e-09 Final line search alpha, max atom move = 1 6.60476e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3121 | 0.3121 | 0.3121 | 0.0 | 74.84 Neigh | 0.035061 | 0.035061 | 0.035061 | 0.0 | 8.41 Comm | 0.018716 | 0.018716 | 0.018716 | 0.0 | 4.49 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.06 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.18 Other | | 0.05017 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1280062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280062 -439.18355 -439.18355 -554.31146 -231.22764 -731.52883 -700.17791 -439.18355 0 1280100 -439.1872 -439.1872 -21.495952 -46.692364 -49.367266 31.571774 -439.1872 0 1280200 -439.1874 -439.1874 -0.9924337 -0.4061267 -0.45082692 -2.1203475 -439.1874 0 1280300 -439.18741 -439.18741 -1.6473842 0.31808568 -2.1976186 -3.0626198 -439.18741 0 1280400 -439.18741 -439.18741 0.14396089 0.64075206 -0.68865177 0.4797824 -439.18741 0 1280500 -439.18741 -439.18741 0.0024451613 0.0019301988 0.0015304211 0.003874864 -439.18741 0 1280509 -439.18741 -439.18741 -0.014100381 -0.017323316 -0.01309889 -0.011878936 -439.18741 0 Loop time of 0.20881 on 1 procs for 447 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 = -439.183553161 -439.187412232 -439.187412232 Force two-norm initial, final = 1.30026 3.06525e-05 Force max component initial, final = 0.900646 2.13171e-05 Final line search alpha, max atom move = 1 2.13171e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14744 | 0.14744 | 0.14744 | 0.0 | 70.61 Neigh | 0.028986 | 0.028986 | 0.028986 | 0.0 | 13.88 Comm | 0.0092478 | 0.0092478 | 0.0092478 | 0.0 | 4.43 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.05 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.16 Other | | 0.02269 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 124 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 : 1280509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280509 -439.20743 -439.20743 -407.10628 -9.6973082 -652.24968 -559.37186 -439.20743 0 1280600 -439.21006 -439.21006 5.3448007 5.8217134 -10.016926 20.229614 -439.21006 0 1280700 -439.21009 -439.21009 0.62359315 2.1255029 -1.2522813 0.99755783 -439.21009 0 1280800 -439.21009 -439.21009 -0.49485116 -0.70562032 -0.60350943 -0.17542372 -439.21009 0 1280900 -439.21009 -439.21009 0.089301335 0.0743604 0.21580441 -0.022260801 -439.21009 0 1281000 -439.21009 -439.21009 0.058035628 0.29915829 -0.28958266 0.16453126 -439.21009 0 1281100 -439.21009 -439.21009 0.0026864186 0.00072561865 0.0030574801 0.0042761569 -439.21009 0 1281200 -439.21009 -439.21009 6.0027864e-05 0.00010032919 9.6071874e-05 -1.6317478e-05 -439.21009 0 1281300 -439.21009 -439.21009 -2.7872181e-07 -2.5518809e-07 -2.9541712e-07 -2.8556023e-07 -439.21009 0 1281347 -439.21009 -439.21009 1.7477271e-08 5.1701569e-09 2.1981001e-08 2.5280654e-08 -439.21009 0 Loop time of 0.340074 on 1 procs for 838 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 = -439.207432901 -439.210094936 -439.210094936 Force two-norm initial, final = 1.07474 5.14819e-11 Force max component initial, final = 0.802781 3.11109e-11 Final line search alpha, max atom move = 1 3.11109e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26641 | 0.26641 | 0.26641 | 0.0 | 78.34 Neigh | 0.018092 | 0.018092 | 0.018092 | 0.0 | 5.32 Comm | 0.013881 | 0.013881 | 0.013881 | 0.0 | 4.08 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.04 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.19 Other | | 0.04092 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1281347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281347 -439.21181 -439.21181 -171.5589 352.54074 -544.8402 -322.37725 -439.21181 0 1281400 -439.21306 -439.21306 -3.5292995 -3.8825472 -0.89402807 -5.8113231 -439.21306 0 1281500 -439.2131 -439.2131 0.28443753 0.26202311 0.55404608 0.037243408 -439.2131 0 1281600 -439.2131 -439.2131 0.087561442 1.307215 -0.19770669 -0.84682399 -439.2131 0 1281700 -439.2131 -439.2131 0.56097141 -0.084446359 0.8431438 0.92421678 -439.2131 0 1281800 -439.2131 -439.2131 -0.073378161 -0.11787283 -0.090504912 -0.011756744 -439.2131 0 1281900 -439.2131 -439.2131 -0.043731823 -0.055712373 -0.0068823534 -0.068600742 -439.2131 0 1282000 -439.2131 -439.2131 -0.071650668 -0.052446898 -0.0062998006 -0.15620531 -439.2131 0 1282100 -439.2131 -439.2131 -0.21926819 -0.41248679 -0.13880191 -0.10651586 -439.2131 0 1282182 -439.2131 -439.2131 -0.029482693 -0.016883846 -0.042954265 -0.028609968 -439.2131 0 Loop time of 0.370466 on 1 procs for 835 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 = -439.21180547 -439.213104444 -439.213104444 Force two-norm initial, final = 0.899345 6.99619e-05 Force max component initial, final = 0.670426 5.28812e-05 Final line search alpha, max atom move = 1 5.28812e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28621 | 0.28621 | 0.28621 | 0.0 | 77.26 Neigh | 0.023268 | 0.023268 | 0.023268 | 0.0 | 6.28 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 4.14 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.05 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.19 Other | | 0.04477 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1282182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282182 -439.19135 -439.19135 165.15494 811.41801 -404.85129 88.89809 -439.19135 0 1282200 -439.19269 -439.19269 -4.3660409 -10.873627 1.05413 -3.2786251 -439.19269 0 1282300 -439.19276 -439.19276 7.4894533 0.33061523 8.5638425 13.573902 -439.19276 0 1282400 -439.19277 -439.19277 -2.6988718 0.42574756 -3.6492578 -4.8731053 -439.19277 0 1282500 -439.19278 -439.19278 -0.96077321 -2.1114748 -0.74019443 -0.030650444 -439.19278 0 1282600 -439.19278 -439.19278 -0.023525776 0.081309215 -0.034492417 -0.11739413 -439.19278 0 1282700 -439.19278 -439.19278 0.0012806859 0.0068354133 -0.00084889405 -0.0021444615 -439.19278 0 1282800 -439.19278 -439.19278 0.00010199846 0.00031330908 0.00014120224 -0.00014851593 -439.19278 0 1282900 -439.19278 -439.19278 -3.4178564e-05 -0.00066958261 -0.00092641297 0.0014934599 -439.19278 0 1283000 -439.19278 -439.19278 -1.0070619e-07 -1.5729748e-07 -1.3230767e-07 -1.2513431e-08 -439.19278 0 1283049 -439.19278 -439.19278 3.7364024e-08 3.0965254e-08 4.0222856e-09 7.7104534e-08 -439.19278 0 Loop time of 0.390989 on 1 procs for 867 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 = -439.19134633 -439.192779892 -439.192779892 Force two-norm initial, final = 1.12641 1.30155e-10 Force max component initial, final = 0.99835 9.48846e-11 Final line search alpha, max atom move = 1 9.48846e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29906 | 0.29906 | 0.29906 | 0.0 | 76.49 Neigh | 0.026709 | 0.026709 | 0.026709 | 0.0 | 6.83 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 4.37 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.06 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.19 Other | | 0.04718 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1283049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283049 -439.14764 -439.14764 438.53608 1071.8675 -272.59772 516.33849 -439.14764 0 1283100 -439.15113 -439.15113 -8.3947699 -2.3892172 -14.236979 -8.5581137 -439.15113 0 1283200 -439.15119 -439.15119 0.44887815 0.84586713 1.2925204 -0.79175308 -439.15119 0 1283300 -439.15121 -439.15121 4.5319029 1.9276394 3.5858742 8.0821951 -439.15121 0 1283400 -439.15121 -439.15121 -2.0396289 -2.9468542 -1.2331487 -1.9388838 -439.15121 0 1283500 -439.15121 -439.15121 0.00015730407 0.0031807491 -0.00017533112 -0.0025335058 -439.15121 0 1283538 -439.15121 -439.15121 0.0043279869 0.013231208 0.00234539 -0.0025926376 -439.15121 0 Loop time of 0.255289 on 1 procs for 489 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 = -439.147643357 -439.151214385 -439.151214385 Force two-norm initial, final = 1.51556 1.7729e-05 Force max component initial, final = 1.31892 1.6269e-05 Final line search alpha, max atom move = 1 1.6269e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17806 | 0.17806 | 0.17806 | 0.0 | 69.75 Neigh | 0.037147 | 0.037147 | 0.037147 | 0.0 | 14.55 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 4.58 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.16 Other | | 0.02786 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 146 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 : 1283538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283538 -439.09395 -439.09395 521.96286 988.07917 -178.36662 756.17604 -439.09395 0 1283600 -439.09937 -439.09937 -175.50631 -138.41786 -264.95072 -123.15036 -439.09937 0 1283700 -439.09947 -439.09947 0.51434955 2.1468697 -1.0867718 0.48295075 -439.09947 0 1283800 -439.09947 -439.09947 0.20467312 -0.74958505 0.30329741 1.060307 -439.09947 0 1283900 -439.09947 -439.09947 0.12321839 -0.543813 0.96644081 -0.05297264 -439.09947 0 1284000 -439.09947 -439.09947 -0.027486423 -0.026386375 -0.037421925 -0.018650967 -439.09947 0 1284100 -439.09947 -439.09947 -0.00025735942 -0.00068302604 -0.0001042261 1.517387e-05 -439.09947 0 1284200 -439.09947 -439.09947 -4.9080174e-05 -0.00026831882 6.9010262e-05 5.2068042e-05 -439.09947 0 1284300 -439.09947 -439.09947 1.6865835e-06 1.4657088e-06 1.4318853e-06 2.1621563e-06 -439.09947 0 1284400 -439.09947 -439.09947 -1.6526717e-09 -9.3711781e-09 2.73458e-09 1.678583e-09 -439.09947 0 1284453 -439.09947 -439.09947 -5.5710478e-09 -5.2759628e-09 -4.929929e-09 -6.5072516e-09 -439.09947 0 Loop time of 0.470671 on 1 procs for 915 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 = -439.093952306 -439.09947423 -439.09947423 Force two-norm initial, final = 1.56985 1.23927e-11 Force max component initial, final = 1.21615 8.01121e-12 Final line search alpha, max atom move = 1 8.01121e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36498 | 0.36498 | 0.36498 | 0.0 | 77.55 Neigh | 0.030248 | 0.030248 | 0.030248 | 0.0 | 6.43 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 3.97 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.04 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.17 Other | | 0.05575 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 120 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 : 1284453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284453 -439.04213 -439.04213 319.73576 392.7219 -104.91464 671.40002 -439.04213 0 1284500 -439.04578 -439.04578 -143.59539 -77.817577 -115.75133 -237.21725 -439.04578 0 1284600 -439.04588 -439.04588 -1.2810505 -1.4950952 -2.4812282 0.1331719 -439.04588 0 1284700 -439.04589 -439.04589 -0.25629303 -0.24341255 -0.0021415081 -0.52332502 -439.04589 0 1284800 -439.04589 -439.04589 7.0139315 1.6543827 8.6293009 10.758111 -439.04589 0 1284900 -439.04589 -439.04589 0.035967512 -0.11377388 0.12238515 0.099291269 -439.04589 0 1285000 -439.04589 -439.04589 -0.0020269852 -0.0068857812 -0.003965764 0.0047705895 -439.04589 0 1285100 -439.04589 -439.04589 -0.00052779712 9.9940252e-05 0.00035313539 -0.002036467 -439.04589 0 1285200 -439.04589 -439.04589 -0.00030479455 -0.00029638616 -0.00031279283 -0.00030520466 -439.04589 0 1285300 -439.04589 -439.04589 -1.7677126e-09 -3.106874e-09 1.1391197e-09 -3.3353835e-09 -439.04589 0 1285340 -439.04589 -439.04589 1.7799443e-09 -3.7184192e-10 4.5171195e-09 1.1945552e-09 -439.04589 0 Loop time of 0.457533 on 1 procs for 887 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 = -439.042133768 -439.045893183 -439.045893183 Force two-norm initial, final = 0.993527 9.57348e-12 Force max component initial, final = 0.826671 5.56465e-12 Final line search alpha, max atom move = 1 5.56465e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3408 | 0.3408 | 0.3408 | 0.0 | 74.49 Neigh | 0.040457 | 0.040457 | 0.040457 | 0.0 | 8.84 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 3.96 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.05 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.16 Other | | 0.05723 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 179 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 : 1285340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285340 -438.97636 -438.97636 65.379295 -324.56398 -25.591288 546.29315 -438.97636 0 1285400 -438.97834 -438.97834 -19.410069 3.1737704 -39.101877 -22.302102 -438.97834 0 1285500 -438.97838 -438.97838 5.2047686 8.9463606 1.0024168 5.6655283 -438.97838 0 1285600 -438.97839 -438.97839 0.29524523 -2.8552485 3.6124626 0.12852162 -438.97839 0 1285700 -438.97839 -438.97839 -0.019716949 -0.0045177776 -0.038551953 -0.016081117 -438.97839 0 1285800 -438.97839 -438.97839 0.01119107 0.014674783 0.010309012 0.0085894152 -438.97839 0 1285900 -438.97839 -438.97839 -6.2625024e-07 7.5142592e-07 3.1130751e-06 -5.7432517e-06 -438.97839 0 1285973 -438.97839 -438.97839 -7.1222073e-08 -3.8244489e-08 -1.6584311e-07 -9.5786162e-09 -438.97839 0 Loop time of 0.296638 on 1 procs for 633 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 = -438.976359691 -438.978387749 -438.978387749 Force two-norm initial, final = 0.80164 7.39536e-10 Force max component initial, final = 0.672779 2.04228e-10 Final line search alpha, max atom move = 1 2.04228e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21882 | 0.21882 | 0.21882 | 0.0 | 73.77 Neigh | 0.029661 | 0.029661 | 0.029661 | 0.0 | 10.00 Comm | 0.013744 | 0.013744 | 0.013744 | 0.0 | 4.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.16 Other | | 0.0338 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1285973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285973 -438.883 -438.883 -50.017704 -711.96152 6.147878 555.76053 -438.883 0 1286000 -438.885 -438.885 -46.911782 -45.916939 -49.892392 -44.926015 -438.885 0 1286100 -438.88516 -438.88516 3.7442181 -4.7227623 11.811743 4.1436737 -438.88516 0 1286200 -438.88516 -438.88516 0.10783711 0.32010847 0.14076024 -0.13735737 -438.88516 0 1286300 -438.88516 -438.88516 0.1432421 0.34994989 0.025909519 0.053866901 -438.88516 0 1286400 -438.88516 -438.88516 0.087415592 0.040495128 0.11559506 0.10615659 -438.88516 0 1286500 -438.88516 -438.88516 0.00076045731 0.0009725698 0.00037432609 0.00093447605 -438.88516 0 1286600 -438.88516 -438.88516 0.00010147929 4.5476668e-05 0.0001495874 0.0001093738 -438.88516 0 1286700 -438.88516 -438.88516 -1.3873866e-05 -1.3605828e-05 -1.3243443e-05 -1.4772326e-05 -438.88516 0 1286714 -438.88516 -438.88516 -1.5889526e-05 -1.5937514e-05 -1.2534944e-05 -1.9196119e-05 -438.88516 0 Loop time of 0.36167 on 1 procs for 741 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 = -438.88299876 -438.88516499 -438.88516499 Force two-norm initial, final = 1.1243 3.46387e-08 Force max component initial, final = 0.876832 2.36295e-08 Final line search alpha, max atom move = 1 2.36295e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28228 | 0.28228 | 0.28228 | 0.0 | 78.05 Neigh | 0.020914 | 0.020914 | 0.020914 | 0.0 | 5.78 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 4.02 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.06 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.18 Other | | 0.04304 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 89 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 : 1286714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286714 -438.77491 -438.77491 -88.360581 -833.12423 -26.55752 594.60001 -438.77491 0 1286800 -438.77722 -438.77722 -30.519603 -61.853102 29.008836 -58.714543 -438.77722 0 1286900 -438.77725 -438.77725 -3.5611483 -2.7056919 -3.952683 -4.0250699 -438.77725 0 1287000 -438.77726 -438.77726 -0.34444577 0.056355189 -0.27694732 -0.81274518 -438.77726 0 1287100 -438.77726 -438.77726 -0.014802631 -0.020983618 -0.011241703 -0.012182573 -438.77726 0 1287200 -438.77726 -438.77726 0.0020762448 0.0026153345 0.0015737286 0.0020396712 -438.77726 0 1287300 -438.77726 -438.77726 9.3360138e-06 7.8845168e-06 8.7426845e-06 1.138084e-05 -438.77726 0 1287400 -438.77726 -438.77726 2.5953629e-08 1.6536691e-08 3.9871485e-08 2.1452711e-08 -438.77726 0 1287486 -438.77726 -438.77726 8.0538299e-10 3.7803598e-09 -1.0020347e-09 -3.6217617e-10 -438.77726 0 Loop time of 0.350834 on 1 procs for 772 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 = -438.774908554 -438.777256795 -438.777256795 Force two-norm initial, final = 1.27175 5.04478e-12 Force max component initial, final = 1.02602 4.65942e-12 Final line search alpha, max atom move = 1 4.65942e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26441 | 0.26441 | 0.26441 | 0.0 | 75.36 Neigh | 0.03045 | 0.03045 | 0.03045 | 0.0 | 8.68 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 4.20 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.04 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.18 Other | | 0.04044 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 123 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 : 1287486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287486 -438.80609 -438.80609 4.543074 -2.3785396 197.75186 -181.7441 -438.80609 0 1287500 -438.80622 -438.80622 -15.780531 -26.53177 1.0392753 -21.849098 -438.80622 0 1287600 -438.80629 -438.80629 -0.45719941 0.48306043 -1.7674861 -0.087172568 -438.80629 0 1287700 -438.80629 -438.80629 1.091653 1.3927149 0.8470122 1.035232 -438.80629 0 1287800 -438.80629 -438.80629 -0.01381393 0.0048280672 -0.0013622087 -0.044907649 -438.80629 0 1287900 -438.80629 -438.80629 0.007760903 -0.0021219912 0.018079032 0.0073256681 -438.80629 0 1288000 -438.80629 -438.80629 0.00011963409 0.00023339611 2.2546513e-05 0.00010295965 -438.80629 0 1288100 -438.80629 -438.80629 2.0614559e-10 -6.0512923e-09 8.6985051e-09 -2.028776e-09 -438.80629 0 1288200 -438.80629 -438.80629 -2.2202342e-09 -2.6313952e-09 -3.8790136e-09 -1.502939e-10 -438.80629 0 Loop time of 0.333214 on 1 procs for 714 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 = -438.806086698 -438.806288685 -438.806288685 Force two-norm initial, final = 0.334312 6.97383e-12 Force max component initial, final = 0.243529 4.77606e-12 Final line search alpha, max atom move = 1 4.77606e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25044 | 0.25044 | 0.25044 | 0.0 | 75.16 Neigh | 0.015682 | 0.015682 | 0.015682 | 0.0 | 4.71 Comm | 0.012337 | 0.012337 | 0.012337 | 0.0 | 3.70 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.05 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.16 Other | | 0.05405 | | | 16.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1288200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288200 -438.70363 -438.70363 -56.098266 -698.47111 -73.914 604.09031 -438.70363 0 1288300 -438.70577 -438.70577 -4.1336149 -4.9677487 -9.0085616 1.5754655 -438.70577 0 1288400 -438.70582 -438.70582 0.082233196 0.65615085 -0.014969001 -0.39448226 -438.70582 0 1288500 -438.70582 -438.70582 0.53297046 0.11949893 0.095203665 1.3842088 -438.70582 0 1288600 -438.70582 -438.70582 0.00084037355 0.0096139576 -0.0036517927 -0.0034410442 -438.70582 0 1288700 -438.70582 -438.70582 0.00054397915 0.00028506864 0.00074332513 0.00060354369 -438.70582 0 1288800 -438.70582 -438.70582 3.0276202e-08 4.3759738e-07 -9.5766732e-08 -2.5100205e-07 -438.70582 0 1288831 -438.70582 -438.70582 -5.8163541e-07 -6.5646131e-07 -5.7189943e-07 -5.1654551e-07 -438.70582 0 Loop time of 0.324868 on 1 procs for 631 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 = -438.703633076 -438.705820157 -438.705820157 Force two-norm initial, final = 1.15284 1.28165e-09 Force max component initial, final = 0.86015 8.08966e-10 Final line search alpha, max atom move = 1 8.08966e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24144 | 0.24144 | 0.24144 | 0.0 | 74.32 Neigh | 0.028142 | 0.028142 | 0.028142 | 0.0 | 8.66 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 4.40 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.05 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.19 Other | | 0.04021 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1288831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288831 -438.61626 -438.61626 21.941003 -538.23058 -48.472845 652.52644 -438.61626 0 1288900 -438.61844 -438.61844 -36.559721 -29.048366 -52.21878 -28.412016 -438.61844 0 1289000 -438.6185 -438.6185 -1.2073946 -0.58344768 -2.0771783 -0.96155779 -438.6185 0 1289100 -438.61851 -438.61851 0.36081067 -0.31082132 0.94124053 0.4520128 -438.61851 0 1289200 -438.61851 -438.61851 0.83756582 0.96917661 1.1148538 0.42866702 -438.61851 0 1289300 -438.61851 -438.61851 -0.0022838226 0.00092557104 -0.0021953132 -0.0055817256 -438.61851 0 1289400 -438.61851 -438.61851 -4.4548216e-05 2.9971162e-05 -9.1857433e-05 -7.1758378e-05 -438.61851 0 1289500 -438.61851 -438.61851 -8.4956305e-07 -1.2862346e-06 1.0215633e-06 -2.2840178e-06 -438.61851 0 1289600 -438.61851 -438.61851 1.7717055e-07 -5.0137052e-07 8.5073388e-07 1.8214829e-07 -438.61851 0 1289700 -438.61851 -438.61851 -3.0403526e-09 -6.9009333e-09 -1.822334e-10 -2.0378911e-09 -438.61851 0 1289773 -438.61851 -438.61851 -1.4079759e-09 -1.1852386e-09 -2.1677586e-09 -8.7093051e-10 -438.61851 0 Loop time of 0.459458 on 1 procs for 942 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 = -438.616261862 -438.618510745 -438.618510745 Force two-norm initial, final = 1.0585 3.54717e-12 Force max component initial, final = 0.803565 2.66927e-12 Final line search alpha, max atom move = 1 2.66927e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34686 | 0.34686 | 0.34686 | 0.0 | 75.49 Neigh | 0.03811 | 0.03811 | 0.03811 | 0.0 | 8.29 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 4.31 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.22 Other | | 0.05349 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 150 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 : 1289773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289773 -438.54445 -438.54445 104.24221 -357.80827 -7.600489 678.1354 -438.54445 0 1289800 -438.54647 -438.54647 -3.531788 -12.718534 -32.435417 34.558586 -438.54647 0 1289900 -438.54668 -438.54668 -20.907807 -23.249384 -22.041599 -17.432437 -438.54668 0 1290000 -438.5467 -438.5467 -4.2769639 0.84811563 -11.860727 -1.8182799 -438.5467 0 1290100 -438.5467 -438.5467 2.1926668 2.1816481 -3.0825727 7.478925 -438.5467 0 1290200 -438.5467 -438.5467 0.083468129 0.126185 0.065137261 0.059082127 -438.5467 0 1290289 -438.5467 -438.5467 -0.026290275 -0.045709598 -0.027565145 -0.0055960838 -438.5467 0 Loop time of 0.302242 on 1 procs for 516 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 = -438.544447926 -438.546702388 -438.546702388 Force two-norm initial, final = 0.962884 6.69303e-05 Force max component initial, final = 0.835137 5.63189e-05 Final line search alpha, max atom move = 1 5.63189e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19756 | 0.19756 | 0.19756 | 0.0 | 65.36 Neigh | 0.060966 | 0.060966 | 0.060966 | 0.0 | 20.17 Comm | 0.013712 | 0.013712 | 0.013712 | 0.0 | 4.54 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.16 Other | | 0.02944 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 224 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 : 1290289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290289 -438.48754 -438.48754 142.10634 -227.27174 10.70595 642.8848 -438.48754 0 1290300 -438.48904 -438.48904 18.639651 19.975651 -9.2146721 45.157973 -438.48904 0 1290400 -438.48949 -438.48949 1.7510953 1.6535277 2.5660166 1.0337416 -438.48949 0 1290500 -438.4895 -438.4895 3.8285263 5.0287375 3.5952713 2.8615703 -438.4895 0 1290600 -438.4895 -438.4895 0.33899241 0.3271016 0.34615515 0.34372047 -438.4895 0 1290700 -438.4895 -438.4895 0.29103225 0.2750175 0.12288562 0.47519362 -438.4895 0 1290800 -438.4895 -438.4895 0.015843946 -0.0051655798 0.030807928 0.021889488 -438.4895 0 1290829 -438.4895 -438.4895 -0.015132231 -0.013470984 -0.011915826 -0.020009882 -438.4895 0 Loop time of 0.269184 on 1 procs for 540 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 = -438.487540181 -438.489498849 -438.489498849 Force two-norm initial, final = 0.859031 4.348e-05 Force max component initial, final = 0.791796 2.46397e-05 Final line search alpha, max atom move = 1 2.46397e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20329 | 0.20329 | 0.20329 | 0.0 | 75.52 Neigh | 0.02342 | 0.02342 | 0.02342 | 0.0 | 8.70 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 4.10 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.19 Other | | 0.03083 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 93 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 : 1290829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290829 -438.44524 -438.44524 141.82691 -141.15293 16.510924 550.12274 -438.44524 0 1290900 -438.44664 -438.44664 -21.80345 -13.909379 -19.196335 -32.304635 -438.44664 0 1291000 -438.44666 -438.44666 -2.5783764 -2.2281761 -2.0724688 -3.4344842 -438.44666 0 1291100 -438.44667 -438.44667 4.8449093 3.0436102 6.4462129 5.044905 -438.44667 0 1291174 -438.44667 -438.44667 -0.17109685 -0.31582131 -0.12426201 -0.073207236 -438.44667 0 Loop time of 0.197224 on 1 procs for 345 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 = -438.445244603 -438.446668503 -438.446668503 Force two-norm initial, final = 0.71698 0.00043384 Force max component initial, final = 0.677621 0.000389125 Final line search alpha, max atom move = 1 0.000389125 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13054 | 0.13054 | 0.13054 | 0.0 | 66.19 Neigh | 0.037298 | 0.037298 | 0.037298 | 0.0 | 18.91 Comm | 0.0091081 | 0.0091081 | 0.0091081 | 0.0 | 4.62 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.14 Other | | 0.01993 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 146 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 : 1291174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291174 -438.41697 -438.41697 111.61059 -88.041566 12.770294 410.10305 -438.41697 0 1291200 -438.41769 -438.41769 6.2456341 3.4451811 8.4551066 6.8366148 -438.41769 0 1291300 -438.41775 -438.41775 4.9376547 14.164285 1.856339 -1.2076599 -438.41775 0 1291400 -438.41777 -438.41777 2.7453636 8.7949049 -1.9235116 1.3646975 -438.41777 0 1291500 -438.41777 -438.41777 -0.11919065 -0.192501 -0.16096578 -0.0041051728 -438.41777 0 1291600 -438.41777 -438.41777 0.082752018 0.059235651 0.062680237 0.12634017 -438.41777 0 1291700 -438.41777 -438.41777 0.016954401 0.058105898 0.08472116 -0.091963854 -438.41777 0 1291769 -438.41777 -438.41777 -0.011632884 -0.013589252 -0.012374046 -0.008935353 -438.41777 0 Loop time of 0.420321 on 1 procs for 595 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 = -438.416965145 -438.417769753 -438.417769753 Force two-norm initial, final = 0.530256 2.65507e-05 Force max component initial, final = 0.505202 1.67437e-05 Final line search alpha, max atom move = 1 1.67437e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34697 | 0.34697 | 0.34697 | 0.0 | 82.55 Neigh | 0.02805 | 0.02805 | 0.02805 | 0.0 | 6.67 Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 2.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.13 Other | | 0.03244 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1291769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291769 -438.40106 -438.40106 66.826097 -52.068199 5.5525904 246.9939 -438.40106 0 1291800 -438.40134 -438.40134 -14.896816 -37.219722 9.5785154 -17.04924 -438.40134 0 1291900 -438.40137 -438.40137 -2.3817664 -4.401882 -0.13724683 -2.6061703 -438.40137 0 1292000 -438.40137 -438.40137 -0.068593131 0.96803029 -0.19329539 -0.9805143 -438.40137 0 1292100 -438.40137 -438.40137 -0.21441633 0.15339112 -0.36603169 -0.43060844 -438.40137 0 1292200 -438.40137 -438.40137 -0.008950572 0.0016511646 0.0089612674 -0.037464148 -438.40137 0 1292300 -438.40137 -438.40137 -0.012522498 -0.015733771 -0.0065098538 -0.015323869 -438.40137 0 1292400 -438.40137 -438.40137 -0.016148514 -0.029303099 -0.00034529678 -0.018797146 -438.40137 0 1292500 -438.40137 -438.40137 -0.0051025768 -0.006073054 -0.0041478144 -0.0050868619 -438.40137 0 1292600 -438.40137 -438.40137 3.1898595e-07 5.290532e-06 -3.3491878e-06 -9.843863e-07 -438.40137 0 1292700 -438.40137 -438.40137 -4.8679971e-08 -9.1712666e-08 -5.0618927e-08 -3.7083191e-09 -438.40137 0 1292800 -438.40137 -438.40137 -3.4559679e-08 -4.4020947e-08 -2.0071734e-08 -3.9586356e-08 -438.40137 0 1292899 -438.40137 -438.40137 -1.0779469e-09 -4.0247813e-10 -6.6823987e-10 -2.1631226e-09 -438.40137 0 Loop time of 0.555354 on 1 procs for 1130 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 = -438.401056932 -438.401368099 -438.401368099 Force two-norm initial, final = 0.319656 3.66028e-12 Force max component initial, final = 0.304294 2.66478e-12 Final line search alpha, max atom move = 1 2.66478e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44689 | 0.44689 | 0.44689 | 0.0 | 80.47 Neigh | 0.011466 | 0.011466 | 0.011466 | 0.0 | 2.06 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 3.57 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.04 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.18 Other | | 0.07595 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1292899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292899 -438.39565 -438.39565 23.408532 -18.97169 1.0823066 88.11498 -438.39565 0 1292900 -438.39566 -438.39566 -53.634002 -70.193757 -57.925652 -32.782596 -438.39566 0 1293000 -438.39572 -438.39572 4.6420897 6.8272002 3.0746498 4.0244191 -438.39572 0 1293100 -438.39572 -438.39572 -0.10694515 -0.73309764 0.41569221 -0.0034300168 -438.39572 0 1293200 -438.39572 -438.39572 -0.0047850713 0.3803374 -0.58735614 0.19266353 -438.39572 0 1293300 -438.39572 -438.39572 0.088697793 0.16157321 0.031969989 0.072550184 -438.39572 0 1293367 -438.39572 -438.39572 -0.0064173413 -0.0047401602 -0.0054493342 -0.0090625295 -438.39572 0 Loop time of 0.443967 on 1 procs for 468 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.395653874 -438.395720459 -438.395720459 Force two-norm initial, final = 0.116195 2.51658e-05 Force max component initial, final = 0.108562 1.11652e-05 Final line search alpha, max atom move = 1 1.11652e-05 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3508 | 0.3508 | 0.3508 | 0.0 | 79.02 Neigh | 0.0082545 | 0.0082545 | 0.0082545 | 0.0 | 1.86 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 8.00 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.10 Other | | 0.04885 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1293367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293367 -438.39989 -438.39989 -16.733137 14.648342 -0.56537577 -64.282376 -438.39989 0 1293400 -438.39993 -438.39993 -10.346342 -17.08749 -3.8749298 -10.076606 -438.39993 0 1293500 -438.39993 -438.39993 3.5385237 3.3654832 2.579405 4.6706829 -438.39993 0 1293600 -438.39993 -438.39993 -0.19406723 -0.12821305 -0.022264579 -0.43172407 -438.39993 0 1293700 -438.39993 -438.39993 -0.12073684 -0.15793935 -0.11980855 -0.084462623 -438.39993 0 1293800 -438.39993 -438.39993 0.00064070793 0.003294128 -0.0029274325 0.0015554283 -438.39993 0 1293900 -438.39993 -438.39993 0.0021748201 0.0023936475 0.0022790413 0.0018517715 -438.39993 0 1294000 -438.39993 -438.39993 0.00011257628 -0.0011201182 0.0012401756 0.0002176715 -438.39993 0 1294009 -438.39993 -438.39993 -5.4468e-05 -0.00012863304 4.1201119e-05 -7.5972078e-05 -438.39993 0 Loop time of 0.476561 on 1 procs for 642 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 = -438.399886024 -438.399934907 -438.399934907 Force two-norm initial, final = 0.0861811 4.67035e-07 Force max component initial, final = 0.0792001 1.5848e-07 Final line search alpha, max atom move = 1 1.5848e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39913 | 0.39913 | 0.39913 | 0.0 | 83.75 Neigh | 0.022169 | 0.022169 | 0.022169 | 0.0 | 4.65 Comm | 0.011135 | 0.011135 | 0.011135 | 0.0 | 2.34 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.04342 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1294009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294009 -438.41444 -438.41444 -56.256293 49.173983 -2.9181498 -215.02471 -438.41444 0 1294100 -438.41469 -438.41469 -0.96409083 -10.584011 -0.73801449 8.4297533 -438.41469 0 1294200 -438.41469 -438.41469 -1.2176786 -4.0622559 -1.060939 1.470159 -438.41469 0 1294300 -438.41469 -438.41469 0.19225848 0.0082677688 0.28163085 0.28687682 -438.41469 0 1294400 -438.41469 -438.41469 -0.17342571 0.43930425 -0.44188053 -0.51770084 -438.41469 0 1294500 -438.41469 -438.41469 -0.00081974323 -0.0014459436 -0.0001970986 -0.0008161875 -438.41469 0 1294600 -438.41469 -438.41469 -0.00010184536 -0.00027493959 -0.00041162373 0.00038102724 -438.41469 0 1294700 -438.41469 -438.41469 -4.1232444e-05 -9.5155436e-05 -0.00012427976 9.5737866e-05 -438.41469 0 1294800 -438.41469 -438.41469 2.664639e-07 1.3921292e-06 -9.6146951e-08 -4.9659058e-07 -438.41469 0 1294900 -438.41469 -438.41469 -3.7703033e-08 -1.3219977e-07 -9.5804421e-08 1.1489509e-07 -438.41469 0 1295000 -438.41469 -438.41469 2.7422336e-09 2.7468932e-09 3.4173298e-09 2.0624778e-09 -438.41469 0 1295001 -438.41469 -438.41469 -2.605493e-10 -2.1048222e-09 6.1030283e-10 7.1287151e-10 -438.41469 0 Loop time of 0.475342 on 1 procs for 992 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 = -438.414441692 -438.414693033 -438.414693033 Force two-norm initial, final = 0.27927 3.6177e-12 Force max component initial, final = 0.264921 2.59298e-12 Final line search alpha, max atom move = 1 2.59298e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37968 | 0.37968 | 0.37968 | 0.0 | 79.88 Neigh | 0.017643 | 0.017643 | 0.017643 | 0.0 | 3.71 Comm | 0.018468 | 0.018468 | 0.018468 | 0.0 | 3.89 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.04 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.18 Other | | 0.05849 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1295001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295001 -438.44101 -438.44101 -96.753528 84.4943 -8.2299212 -366.52496 -438.44101 0 1295100 -438.44169 -438.44169 -1.8287239 -2.2436443 -1.8198287 -1.4226988 -438.44169 0 1295200 -438.44169 -438.44169 -0.52159638 -0.27703238 -0.4091529 -0.87860386 -438.44169 0 1295300 -438.44169 -438.44169 -0.54059094 0.45007816 -0.96293459 -1.1089164 -438.44169 0 1295400 -438.44169 -438.44169 -0.01916066 -0.26571601 -0.051696948 0.25993098 -438.44169 0 1295500 -438.44169 -438.44169 0.0082725358 -0.026171132 0.10518553 -0.054196794 -438.44169 0 1295600 -438.44169 -438.44169 -0.01226647 -0.015650806 0.14245733 -0.16360594 -438.44169 0 1295700 -438.44169 -438.44169 0.024278308 0.0082310976 0.026852215 0.037751611 -438.44169 0 1295704 -438.44169 -438.44169 -0.05156839 -0.055891998 -0.056824836 -0.041988335 -438.44169 0 Loop time of 0.611458 on 1 procs for 703 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 = -438.441009493 -438.441694575 -438.441694575 Force two-norm initial, final = 0.475136 0.000112972 Force max component initial, final = 0.451558 7.00039e-05 Final line search alpha, max atom move = 1 7.00039e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48593 | 0.48593 | 0.48593 | 0.0 | 79.47 Neigh | 0.029862 | 0.029862 | 0.029862 | 0.0 | 4.88 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 3.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.07645 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1295704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295704 -438.48123 -438.48123 -125.3129 133.31901 -10.985892 -498.27183 -438.48123 0 1295800 -438.48247 -438.48247 12.06065 -0.25507844 19.967199 16.469829 -438.48247 0 1295900 -438.48249 -438.48249 1.693784 1.9830998 0.93429187 2.1639605 -438.48249 0 1296000 -438.48249 -438.48249 -1.0986953 -0.75553313 -1.4725753 -1.0679774 -438.48249 0 1296100 -438.48249 -438.48249 -0.023039603 0.0015271826 0.01591883 -0.086564821 -438.48249 0 1296200 -438.48249 -438.48249 0.01127847 0.015590243 0.0166041 0.0016410684 -438.48249 0 1296300 -438.48249 -438.48249 0.0011951427 0.00031129659 1.7942742e-05 0.0032561886 -438.48249 0 1296400 -438.48249 -438.48249 -5.954177e-05 -9.3371593e-05 -9.2248054e-05 6.9943366e-06 -438.48249 0 1296500 -438.48249 -438.48249 4.3557662e-09 -1.1088735e-07 -4.3675307e-07 5.6070772e-07 -438.48249 0 1296600 -438.48249 -438.48249 -5.6091768e-09 -3.1118204e-09 3.7774508e-09 -1.7493161e-08 -438.48249 0 1296601 -438.48249 -438.48249 6.6278625e-09 8.7419411e-09 9.5537272e-09 1.5879192e-09 -438.48249 0 Loop time of 0.699307 on 1 procs for 897 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.481231062 -438.482491712 -438.482491712 Force two-norm initial, final = 0.650675 1.67272e-11 Force max component initial, final = 0.613825 1.17684e-11 Final line search alpha, max atom move = 1 1.17684e-11 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57383 | 0.57383 | 0.57383 | 0.0 | 82.06 Neigh | 0.037783 | 0.037783 | 0.037783 | 0.0 | 5.40 Comm | 0.025277 | 0.025277 | 0.025277 | 0.0 | 3.61 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.12 Other | | 0.06136 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1296601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296601 -438.53588 -438.53588 -125.25036 214.26087 -5.363302 -584.64864 -438.53588 0 1296700 -438.5376 -438.5376 23.971039 21.361607 58.626063 -8.0745535 -438.5376 0 1296800 -438.53764 -438.53764 1.381584 -0.22934371 2.4485081 1.9255876 -438.53764 0 1296900 -438.53765 -438.53765 -0.88721317 1.9681363 -0.82692371 -3.8028521 -438.53765 0 1297000 -438.53765 -438.53765 0.052875119 0.048874552 0.067434622 0.042316181 -438.53765 0 1297100 -438.53765 -438.53765 0.045779363 0.02727629 0.061498982 0.048562816 -438.53765 0 1297200 -438.53765 -438.53765 0.0012601006 0.003013929 -0.00080550589 0.0015718788 -438.53765 0 1297300 -438.53765 -438.53765 0.0015036925 -0.00050500013 0.0044156964 0.00060038107 -438.53765 0 1297400 -438.53765 -438.53765 -1.3925975e-05 1.1400666e-06 -1.6359079e-05 -2.6558913e-05 -438.53765 0 1297500 -438.53765 -438.53765 1.5337442e-08 5.8090505e-07 -4.8063671e-07 -5.4256006e-08 -438.53765 0 1297600 -438.53765 -438.53765 -1.0149665e-08 -5.3150634e-08 -9.9783031e-10 2.3699469e-08 -438.53765 0 1297675 -438.53765 -438.53765 7.8158244e-09 1.7818907e-09 1.1730172e-08 9.9354108e-09 -438.53765 0 Loop time of 0.722487 on 1 procs for 1074 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 = -438.535875994 -438.537647365 -438.537647365 Force two-norm initial, final = 0.783786 1.94371e-11 Force max component initial, final = 0.72016 1.44482e-11 Final line search alpha, max atom move = 1 1.44482e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54951 | 0.54951 | 0.54951 | 0.0 | 76.06 Neigh | 0.054346 | 0.054346 | 0.054346 | 0.0 | 7.52 Comm | 0.033618 | 0.033618 | 0.033618 | 0.0 | 4.65 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.14 Other | | 0.08377 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1297675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297675 -438.60532 -438.60532 -85.125046 343.48929 12.569242 -611.43367 -438.60532 0 1297700 -438.60708 -438.60708 49.92941 -31.88861 184.36378 -2.6869461 -438.60708 0 1297800 -438.60734 -438.60734 1.8827757 2.352292 3.0108647 0.28517044 -438.60734 0 1297900 -438.60736 -438.60736 0.744631 2.2627091 0.44876817 -0.47758433 -438.60736 0 1298000 -438.60736 -438.60736 0.39100314 0.11406097 0.74493391 0.31401454 -438.60736 0 1298100 -438.60736 -438.60736 0.14600737 0.14933021 0.19090889 0.097782997 -438.60736 0 1298200 -438.60736 -438.60736 0.0011779617 0.0043099141 0.0030275022 -0.0038035312 -438.60736 0 1298300 -438.60736 -438.60736 6.3596171e-05 0.00020973615 -0.00013592127 0.00011697362 -438.60736 0 1298342 -438.60736 -438.60736 8.3585951e-05 8.5674338e-05 3.4256183e-05 0.00013082733 -438.60736 0 Loop time of 0.368311 on 1 procs for 667 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 = -438.605319168 -438.607357386 -438.607357386 Force two-norm initial, final = 0.879723 2.05887e-07 Force max component initial, final = 0.753071 1.61178e-07 Final line search alpha, max atom move = 1 1.61178e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27491 | 0.27491 | 0.27491 | 0.0 | 74.64 Neigh | 0.033008 | 0.033008 | 0.033008 | 0.0 | 8.96 Comm | 0.015444 | 0.015444 | 0.015444 | 0.0 | 4.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.04 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.18 Other | | 0.04415 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1298342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298342 -438.69041 -438.69041 -9.780895 513.14787 46.311204 -588.80176 -438.69041 0 1298400 -438.69234 -438.69234 -78.06639 -108.82844 -31.963606 -93.407126 -438.69234 0 1298500 -438.69246 -438.69246 -0.4225267 -0.14493605 -1.5451725 0.42252849 -438.69246 0 1298600 -438.69247 -438.69247 2.6637775 3.6873316 1.3798748 2.9241261 -438.69247 0 1298700 -438.69247 -438.69247 0.055740365 0.32913642 0.32802252 -0.48993785 -438.69247 0 1298800 -438.69247 -438.69247 0.0027950635 -0.00015470374 -0.00056289286 0.0091027871 -438.69247 0 1298900 -438.69247 -438.69247 0.0083283559 0.01640117 0.0095063478 -0.00092244984 -438.69247 0 1299000 -438.69247 -438.69247 0.0061370672 0.0064396092 0.0037123119 0.0082592804 -438.69247 0 1299100 -438.69247 -438.69247 2.4608571e-06 2.502359e-06 3.6939717e-06 1.1862406e-06 -438.69247 0 1299200 -438.69247 -438.69247 7.3229893e-09 1.5797069e-08 -4.4419876e-09 1.0613886e-08 -438.69247 0 1299300 -438.69247 -438.69247 2.232788e-09 1.1708954e-09 4.3935754e-09 1.1338931e-09 -438.69247 0 1299368 -438.69247 -438.69247 -2.1331142e-09 -3.0367167e-09 -2.0037829e-09 -1.3588432e-09 -438.69247 0 Loop time of 0.590168 on 1 procs for 1026 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 = -438.69041103 -438.692465854 -438.692465854 Force two-norm initial, final = 0.976232 4.85653e-12 Force max component initial, final = 0.725128 3.7377e-12 Final line search alpha, max atom move = 1 3.7377e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47222 | 0.47222 | 0.47222 | 0.0 | 80.01 Neigh | 0.023596 | 0.023596 | 0.023596 | 0.0 | 4.00 Comm | 0.020948 | 0.020948 | 0.020948 | 0.0 | 3.55 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.17 Other | | 0.07224 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1299368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299368 -438.78962 -438.78962 56.429843 662.8053 67.587634 -561.10341 -438.78962 0 1299400 -438.79148 -438.79148 -11.127802 16.333036 -55.36085 5.6444091 -438.79148 0 1299500 -438.79166 -438.79166 -0.8336522 -0.70646312 0.48353572 -2.2780292 -438.79166 0 1299600 -438.79167 -438.79167 -0.57045158 -0.88868307 2.1372645 -2.9599361 -438.79167 0 1299700 -438.79168 -438.79168 -0.13004464 -0.092339691 -0.27208429 -0.025709933 -438.79168 0 1299800 -438.79168 -438.79168 -0.030590008 0.09708884 -0.0044756658 -0.1843832 -438.79168 0 1299900 -438.79168 -438.79168 -0.001357081 0.0040195675 0.00010568959 -0.0081965 -438.79168 0 1300000 -438.79168 -438.79168 0.0025863481 0.0056864216 0.0047384188 -0.0026657962 -438.79168 0 1300100 -438.79168 -438.79168 3.8087176e-07 -4.0191421e-06 1.2095501e-07 5.0408023e-06 -438.79168 0 1300200 -438.79168 -438.79168 -6.9959449e-09 4.1980998e-08 -5.7348891e-08 -5.6199413e-09 -438.79168 0 1300300 -438.79168 -438.79168 -2.8381046e-09 6.0924873e-09 -6.577854e-09 -8.028947e-09 -438.79168 0 1300393 -438.79168 -438.79168 -6.3402511e-09 -1.7511417e-10 -4.6769065e-09 -1.4168733e-08 -438.79168 0 Loop time of 0.585288 on 1 procs for 1025 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 = -438.789623786 -438.791677618 -438.791677618 Force two-norm initial, final = 1.08273 1.86705e-11 Force max component initial, final = 0.816224 1.7457e-11 Final line search alpha, max atom move = 1 1.7457e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45883 | 0.45883 | 0.45883 | 0.0 | 78.39 Neigh | 0.041553 | 0.041553 | 0.041553 | 0.0 | 7.10 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 3.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.16 Other | | 0.06215 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1300393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300393 -438.89208 -438.89208 45.438458 671.51141 39.881148 -575.07718 -438.89208 0 1300400 -438.89385 -438.89385 -249.55957 -290.72013 -212.37056 -245.58804 -438.89385 0 1300500 -438.89434 -438.89434 -2.3193114 -1.5144419 -19.328691 13.885198 -438.89434 0 1300600 -438.89435 -438.89435 1.5055901 -2.3926302 3.1355197 3.7738807 -438.89435 0 1300700 -438.89436 -438.89436 3.7368858 2.5433595 4.153933 4.513365 -438.89436 0 1300800 -438.89436 -438.89436 0.16465278 0.53259598 0.13520841 -0.17384603 -438.89436 0 1300900 -438.89436 -438.89436 0.12629884 0.24634055 0.15174239 -0.019186412 -438.89436 0 1300969 -438.89436 -438.89436 -0.088396533 -0.084052157 -0.0040500333 -0.17708741 -438.89436 0 Loop time of 0.466185 on 1 procs for 576 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 = -438.89207786 -438.894362217 -438.894362217 Force two-norm initial, final = 1.10069 0.000254031 Force max component initial, final = 0.826944 0.000218195 Final line search alpha, max atom move = 1 0.000218195 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30838 | 0.30838 | 0.30838 | 0.0 | 66.15 Neigh | 0.086503 | 0.086503 | 0.086503 | 0.0 | 18.56 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.46 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.13 Other | | 0.05443 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1300969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300969 -438.97848 -438.97848 21.586337 611.84252 5.9823654 -553.06587 -438.97848 0 1301000 -438.98052 -438.98052 4.8414934 6.8851143 5.366468 2.2728978 -438.98052 0 1301100 -438.98065 -438.98065 5.1296815 -0.042718835 8.1912671 7.2404963 -438.98065 0 1301200 -438.98068 -438.98068 -1.3095419 -1.6842038 -0.5428677 -1.7015541 -438.98068 0 1301300 -438.98069 -438.98069 -0.77011062 -0.99948675 -0.076384496 -1.2344606 -438.98069 0 1301400 -438.98069 -438.98069 -0.26624227 -0.24162727 -0.39175718 -0.16534235 -438.98069 0 1301500 -438.98069 -438.98069 -0.04738147 -0.038614457 -0.036779883 -0.066750071 -438.98069 0 1301600 -438.98069 -438.98069 -0.094202357 -0.10804444 0.072927388 -0.24749002 -438.98069 0 1301700 -438.98069 -438.98069 0.0010290454 -0.013772837 0.0032431431 0.01361683 -438.98069 0 1301800 -438.98069 -438.98069 0.0010945853 0.00052758532 -0.00099112834 0.0037472989 -438.98069 0 1301900 -438.98069 -438.98069 6.5119957e-07 2.4663643e-06 3.5309281e-06 -4.0436937e-06 -438.98069 0 1302000 -438.98069 -438.98069 -1.5314428e-08 -1.3017236e-08 -1.40303e-08 -1.8895747e-08 -438.98069 0 1302043 -438.98069 -438.98069 1.9850375e-10 -5.468105e-10 2.2626819e-09 -1.1203601e-09 -438.98069 0 Loop time of 0.521561 on 1 procs for 1074 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 = -438.978482462 -438.980689391 -438.980689391 Force two-norm initial, final = 1.02671 4.54383e-12 Force max component initial, final = 0.753472 2.78707e-12 Final line search alpha, max atom move = 1 2.78707e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39685 | 0.39685 | 0.39685 | 0.0 | 76.09 Neigh | 0.042152 | 0.042152 | 0.042152 | 0.0 | 8.08 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 4.19 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.04 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.18 Other | | 0.05953 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1302043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302043 -439.03759 -439.03759 -0.46537483 426.42292 54.63188 -482.45093 -439.03759 0 1302100 -439.03923 -439.03923 2.3764486 5.1741972 2.9746336 -1.0194851 -439.03923 0 1302200 -439.03933 -439.03933 -9.4572617 -11.953708 -21.397522 4.9794455 -439.03933 0 1302300 -439.03934 -439.03934 1.8527061 1.4142943 2.6892425 1.4545816 -439.03934 0 1302400 -439.03934 -439.03934 0.013524893 0.012164082 0.014431096 0.013979501 -439.03934 0 1302500 -439.03934 -439.03934 6.9970291e-06 -4.6549657e-06 1.502112e-05 1.0624933e-05 -439.03934 0 1302600 -439.03934 -439.03934 6.0315151e-08 5.7913157e-08 8.1975564e-08 4.1056731e-08 -439.03934 0 1302700 -439.03934 -439.03934 2.6127793e-08 3.0766648e-08 2.5064819e-08 2.2551914e-08 -439.03934 0 1302757 -439.03934 -439.03934 -4.0959637e-10 -3.9733851e-09 -4.89447e-10 3.234043e-09 -439.03934 0 Loop time of 0.397119 on 1 procs for 714 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 = -439.037593458 -439.039339743 -439.039339743 Force two-norm initial, final = 0.806293 6.71541e-12 Force max component initial, final = 0.594133 4.8906e-12 Final line search alpha, max atom move = 1 4.8906e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30394 | 0.30394 | 0.30394 | 0.0 | 76.54 Neigh | 0.03165 | 0.03165 | 0.03165 | 0.0 | 7.97 Comm | 0.016149 | 0.016149 | 0.016149 | 0.0 | 4.07 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.04 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.18 Other | | 0.04451 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1302757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302757 -439.0806 -439.0806 -170.14523 -129.99508 148.85945 -529.30006 -439.0806 0 1302800 -439.08301 -439.08301 0.33887286 4.778824 5.7319591 -9.4941645 -439.08301 0 1302900 -439.08319 -439.08319 -0.21613905 -3.9763939 1.545458 1.7825187 -439.08319 0 1303000 -439.08322 -439.08322 2.6798276 -3.4634221 -1.2141537 12.717059 -439.08322 0 1303100 -439.08322 -439.08322 0.23752888 0.096614606 0.15005776 0.46591428 -439.08322 0 1303200 -439.08322 -439.08322 -0.0087872107 -0.065243496 -0.01670124 0.055583103 -439.08322 0 1303300 -439.08322 -439.08322 -0.0031313612 -0.057934408 -0.015409942 0.063950267 -439.08322 0 1303400 -439.08322 -439.08322 0.0012379958 -0.033068024 0.0071510345 0.029630977 -439.08322 0 1303500 -439.08322 -439.08322 0.0050475348 0.0048854701 0.0052751332 0.0049820011 -439.08322 0 1303600 -439.08322 -439.08322 0.0021181409 0.012484849 -0.01630667 0.010176243 -439.08322 0 1303700 -439.08322 -439.08322 0.0021236191 0.0015744839 0.0024236783 0.0023726949 -439.08322 0 1303800 -439.08322 -439.08322 8.7546765e-05 0.00033861746 -0.0011834484 0.0011074713 -439.08322 0 1303900 -439.08322 -439.08322 2.561936e-07 4.6502558e-07 -1.2616158e-07 4.297168e-07 -439.08322 0 1304000 -439.08322 -439.08322 6.7215164e-09 -9.9264232e-09 -2.061362e-08 5.0704592e-08 -439.08322 0 1304100 -439.08322 -439.08322 3.4058205e-09 2.3449517e-09 6.3001788e-09 1.5723309e-09 -439.08322 0 1304157 -439.08322 -439.08322 -8.845313e-09 -1.5195033e-08 -1.1178395e-08 -1.6251087e-10 -439.08322 0 Loop time of 1.05016 on 1 procs for 1400 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 = -439.080602901 -439.083223851 -439.083223851 Force two-norm initial, final = 0.713066 2.32733e-11 Force max component initial, final = 0.651813 1.87104e-11 Final line search alpha, max atom move = 1 1.87104e-11 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71582 | 0.71582 | 0.71582 | 0.0 | 68.16 Neigh | 0.10686 | 0.10686 | 0.10686 | 0.0 | 10.18 Comm | 0.03254 | 0.03254 | 0.03254 | 0.0 | 3.10 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.03 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.13 Other | | 0.1933 | | | 18.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 186 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 : 1304157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304157 -439.1245 -439.1245 -397.4653 -785.73222 227.86138 -634.52507 -439.1245 0 1304200 -439.12845 -439.12845 25.839307 8.4486216 40.516828 28.552472 -439.12845 0 1304300 -439.12868 -439.12868 1.2177624 0.75518712 1.2077517 1.6903484 -439.12868 0 1304400 -439.1287 -439.1287 -4.8700097 -3.186392 -5.1392697 -6.2843674 -439.1287 0 1304500 -439.1287 -439.1287 -0.79361027 -1.2840537 0.6460723 -1.7428494 -439.1287 0 1304600 -439.1287 -439.1287 0.046167237 0.1273499 0.014826153 -0.0036743395 -439.1287 0 1304700 -439.1287 -439.1287 0.001170681 0.00050765164 0.0075470503 -0.0045426589 -439.1287 0 1304800 -439.1287 -439.1287 0.00071383281 0.00058475632 0.00055218061 0.0010045615 -439.1287 0 1304900 -439.1287 -439.1287 9.9133126e-08 2.2608037e-07 1.1490522e-07 -4.3586208e-08 -439.1287 0 1304949 -439.1287 -439.1287 -5.8700507e-08 -1.599089e-08 3.5366446e-09 -1.6364727e-07 -439.1287 0 Loop time of 0.57425 on 1 procs for 792 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 = -439.124496126 -439.128699005 -439.128699005 Force two-norm initial, final = 1.28934 2.12189e-10 Force max component initial, final = 0.96744 2.01487e-10 Final line search alpha, max atom move = 1 2.01487e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41221 | 0.41221 | 0.41221 | 0.0 | 71.78 Neigh | 0.034248 | 0.034248 | 0.034248 | 0.0 | 5.96 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 6.61 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.13 Other | | 0.08895 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1304949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304949 -439.16578 -439.16578 -386.13631 -998.54988 320.15098 -480.01002 -439.16578 0 1305000 -439.16865 -439.16865 -18.816443 -25.415623 -30.221386 -0.81232104 -439.16865 0 1305100 -439.1688 -439.1688 -1.2606491 -5.1274903 1.8370977 -0.4915547 -439.1688 0 1305200 -439.16882 -439.16882 -0.11421862 -0.24465634 -0.39847043 0.30047092 -439.16882 0 1305300 -439.16882 -439.16882 -0.59259346 -0.38653453 -0.43213763 -0.95910822 -439.16882 0 1305400 -439.16882 -439.16882 0.050945242 0.13536679 0.064135818 -0.046666878 -439.16882 0 1305500 -439.16882 -439.16882 0.13135268 0.019651875 0.14929325 0.22511291 -439.16882 0 1305600 -439.16882 -439.16882 0.0077475939 0.01709072 0.0030497788 0.0031022831 -439.16882 0 1305700 -439.16882 -439.16882 -0.0022047939 0.0043479077 -0.012293481 0.0013311918 -439.16882 0 1305800 -439.16882 -439.16882 -0.0028287645 -0.0029334738 -0.0017456606 -0.003807159 -439.16882 0 1305900 -439.16882 -439.16882 -0.0005086658 0.00017747604 -0.0026709717 0.00096749828 -439.16882 0 1306000 -439.16882 -439.16882 -0.0005937561 0.00068499516 -0.00071897878 -0.0017472847 -439.16882 0 1306081 -439.16882 -439.16882 -3.1920804e-06 3.3684048e-06 -7.5774809e-06 -5.3671649e-06 -439.16882 0 Loop time of 0.819001 on 1 procs for 1132 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.165776106 -439.168823589 -439.168823589 Force two-norm initial, final = 1.42803 1.21715e-08 Force max component initial, final = 1.2291 9.31718e-09 Final line search alpha, max atom move = 1 9.31718e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58559 | 0.58559 | 0.58559 | 0.0 | 71.50 Neigh | 0.072255 | 0.072255 | 0.072255 | 0.0 | 8.82 Comm | 0.037443 | 0.037443 | 0.037443 | 0.0 | 4.57 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.12 Other | | 0.1225 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1306081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306081 -439.1867 -439.1867 -152.19459 -801.47173 426.78945 -81.901497 -439.1867 0 1306100 -439.18802 -439.18802 1.1253509 2.0651644 14.004296 -12.693408 -439.18802 0 1306200 -439.18811 -439.18811 -9.2176608 -11.381855 -5.2960645 -10.975062 -439.18811 0 1306300 -439.18813 -439.18813 3.7160673 0.86595962 8.1157668 2.1664755 -439.18813 0 1306400 -439.18813 -439.18813 -0.1682294 -0.30578489 -0.43164973 0.23274643 -439.18813 0 1306500 -439.18813 -439.18813 0.21394279 0.15966205 0.16740814 0.31475817 -439.18813 0 1306600 -439.18813 -439.18813 0.00014631647 -0.004602401 -0.0067745899 0.01181594 -439.18813 0 1306700 -439.18813 -439.18813 0.00049566161 0.00035161976 -0.0029150384 0.0040504034 -439.18813 0 1306800 -439.18813 -439.18813 0.0017062915 0.001885987 0.0014803368 0.0017525507 -439.18813 0 1306900 -439.18813 -439.18813 -5.1255574e-07 -7.6227414e-07 -8.1149502e-08 -6.9424357e-07 -439.18813 0 1307000 -439.18813 -439.18813 1.3377769e-08 5.3182061e-08 -4.5431262e-08 3.2382508e-08 -439.18813 0 1307100 -439.18813 -439.18813 1.0613281e-08 8.1578401e-09 1.3850584e-08 9.8314179e-09 -439.18813 0 1307200 -439.18813 -439.18813 2.3862068e-09 -7.4021996e-10 1.1592756e-08 -3.6939156e-09 -439.18813 0 1307237 -439.18813 -439.18813 -1.6218753e-09 -1.4618548e-09 -1.7083572e-09 -1.6954139e-09 -439.18813 0 Loop time of 0.6202 on 1 procs for 1156 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.186701789 -439.18813073 -439.18813073 Force two-norm initial, final = 1.12639 3.72294e-12 Force max component initial, final = 0.986266 2.10046e-12 Final line search alpha, max atom move = 1 2.10046e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47827 | 0.47827 | 0.47827 | 0.0 | 77.11 Neigh | 0.026358 | 0.026358 | 0.026358 | 0.0 | 4.25 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 5.82 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.16 Other | | 0.07832 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 109 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 : 1307237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307237 -439.17989 -439.17989 166.73545 -386.34203 531.63558 354.91281 -439.17989 0 1307300 -439.18162 -439.18162 -5.1394411 -7.5300772 -15.424172 7.5359253 -439.18162 0 1307400 -439.18167 -439.18167 6.2961809 10.467948 1.4250701 6.9955242 -439.18167 0 1307500 -439.18168 -439.18168 0.32972489 0.032982009 0.15921316 0.79697951 -439.18168 0 1307600 -439.18168 -439.18168 1.5345136 0.2908678 1.3285523 2.9841207 -439.18168 0 1307700 -439.18168 -439.18168 0.29170608 -0.02729411 0.97972076 -0.077308423 -439.18168 0 1307800 -439.18168 -439.18168 0.12138976 -0.06628683 0.043834713 0.38662141 -439.18168 0 1307900 -439.18168 -439.18168 0.30894371 0.61472667 0.23788299 0.074221471 -439.18168 0 1308000 -439.18168 -439.18168 -0.0030784251 0.057970247 -0.050918338 -0.016287184 -439.18168 0 1308100 -439.18168 -439.18168 -0.042688748 -0.031091919 -0.053318914 -0.04365541 -439.18168 0 1308200 -439.18168 -439.18168 -0.0027344457 -0.0024137291 0.001025154 -0.0068147621 -439.18168 0 1308300 -439.18168 -439.18168 -0.0014368058 7.9073929e-05 0.00010400771 -0.0044934991 -439.18168 0 1308400 -439.18168 -439.18168 -2.8688699e-07 -4.3965382e-07 -1.2438085e-07 -2.9662632e-07 -439.18168 0 1308495 -439.18168 -439.18168 1.5719152e-08 6.8488512e-09 6.4465593e-09 3.3862046e-08 -439.18168 0 Loop time of 0.635616 on 1 procs for 1258 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 = -439.179893143 -439.181677506 -439.181677506 Force two-norm initial, final = 0.930735 4.93285e-11 Force max component initial, final = 0.654161 4.16634e-11 Final line search alpha, max atom move = 1 4.16634e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50443 | 0.50443 | 0.50443 | 0.0 | 79.36 Neigh | 0.031162 | 0.031162 | 0.031162 | 0.0 | 4.90 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 3.79 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.04 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.19 Other | | 0.07448 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 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 : 1308495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308495 -439.15082 -439.15082 426.11523 -6.0076768 626.16369 658.18967 -439.15082 0 1308500 -439.15154 -439.15154 296.19963 242.23858 -115.66967 762.02999 -439.15154 0 1308600 -439.15446 -439.15446 -19.451428 0.79449407 -30.512945 -28.635832 -439.15446 0 1308700 -439.15452 -439.15452 -0.14163134 -0.28327647 -0.31544164 0.17382408 -439.15452 0 1308800 -439.15452 -439.15452 0.66302444 0.76009743 -0.025507684 1.2544836 -439.15452 0 1308900 -439.15452 -439.15452 -0.12691811 -0.057377575 -0.15759819 -0.16577857 -439.15452 0 1309000 -439.15452 -439.15452 -0.025727904 -0.13076675 0.095452069 -0.041869031 -439.15452 0 1309100 -439.15452 -439.15452 -0.041932369 0.041088798 -0.19158196 0.024696055 -439.15452 0 1309200 -439.15452 -439.15452 -0.18514324 -0.093027892 -0.30660164 -0.15580019 -439.15452 0 1309300 -439.15452 -439.15452 0.0069614788 0.011763825 0.009874978 -0.00075436654 -439.15452 0 1309400 -439.15452 -439.15452 0.020563554 0.026194419 0.025848849 0.0096473949 -439.15452 0 1309500 -439.15452 -439.15452 0.030673717 0.018460116 0.032878557 0.040682479 -439.15452 0 1309600 -439.15452 -439.15452 -0.0035664793 -0.00087729451 -0.0025998903 -0.0072222532 -439.15452 0 1309700 -439.15452 -439.15452 -1.1760444e-06 -7.8764055e-06 -3.0247406e-06 7.3730129e-06 -439.15452 0 1309800 -439.15452 -439.15452 -8.4997286e-08 -7.9193299e-08 -7.2012229e-08 -1.0378633e-07 -439.15452 0 1309900 -439.15452 -439.15452 1.9626321e-11 -7.1879564e-10 -6.8928955e-10 1.4669641e-09 -439.15452 0 1310000 -439.15452 -439.15452 1.8915306e-09 3.6599943e-09 2.8265372e-09 -8.1193972e-10 -439.15452 0 1310017 -439.15452 -439.15452 -3.7981874e-10 -6.0221349e-10 -4.7510226e-10 -6.2140482e-11 -439.15452 0 Loop time of 0.83851 on 1 procs for 1522 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.150820948 -439.154523773 -439.154523773 Force two-norm initial, final = 1.14175 1.26567e-12 Force max component initial, final = 0.809975 7.41619e-13 Final line search alpha, max atom move = 1 7.41619e-13 Iterations, force evaluations = 1522 3044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65148 | 0.65148 | 0.65148 | 0.0 | 77.70 Neigh | 0.039033 | 0.039033 | 0.039033 | 0.0 | 4.66 Comm | 0.044557 | 0.044557 | 0.044557 | 0.0 | 5.31 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.04 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.18 Other | | 0.1016 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 146 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 : 1310017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310017 -439.10856 -439.10856 577.15071 217.561 688.79137 825.09977 -439.10856 0 1310100 -439.11365 -439.11365 -2.4764945 5.1602451 -9.2199253 -3.3698034 -439.11365 0 1310200 -439.11376 -439.11376 -3.1362402 -2.5197801 -1.1845585 -5.7043819 -439.11376 0 1310300 -439.11377 -439.11377 -0.20616042 -0.47422443 -1.1040965 0.95983968 -439.11377 0 1310400 -439.11377 -439.11377 -0.024467056 -0.010570821 -0.035999631 -0.026830717 -439.11377 0 1310451 -439.11377 -439.11377 0.035584693 0.026815744 0.03937172 0.040566616 -439.11377 0 Loop time of 0.509968 on 1 procs for 434 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 = -439.108563887 -439.113774726 -439.113774726 Force two-norm initial, final = 1.37745 7.72353e-05 Force max component initial, final = 1.01565 4.99416e-05 Final line search alpha, max atom move = 1 4.99416e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3599 | 0.3599 | 0.3599 | 0.0 | 70.57 Neigh | 0.11024 | 0.11024 | 0.11024 | 0.0 | 21.62 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 2.25 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.02784 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1310451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310451 -439.06108 -439.06108 483.78817 142.41401 565.88175 743.06877 -439.06108 0 1310500 -439.06513 -439.06513 3.6699589 14.546976 -4.9074658 1.3703667 -439.06513 0 1310600 -439.06529 -439.06529 1.1244811 -2.6528947 3.1044929 2.9218451 -439.06529 0 1310700 -439.0653 -439.0653 -4.4626667 -9.4818143 4.0764641 -7.98265 -439.0653 0 1310800 -439.0653 -439.0653 0.10834221 0.0069277464 -0.051881088 0.36997997 -439.0653 0 1310900 -439.0653 -439.0653 -0.03812697 -0.041229186 -0.023054026 -0.050097696 -439.0653 0 1311000 -439.0653 -439.0653 0.00072171958 0.00073950274 0.00089203046 0.00053362553 -439.0653 0 1311100 -439.0653 -439.0653 -8.2869172e-06 -0.00012527215 3.6203423e-05 6.4207977e-05 -439.0653 0 1311200 -439.0653 -439.0653 1.412397e-07 -2.2318295e-08 -1.1328886e-08 4.5736627e-07 -439.0653 0 1311203 -439.0653 -439.0653 -8.8512652e-07 -8.9726204e-07 -8.4042815e-07 -9.1768937e-07 -439.0653 0 Loop time of 0.738027 on 1 procs for 752 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 = -439.06108011 -439.065297301 -439.065297301 Force two-norm initial, final = 1.18839 1.98955e-09 Force max component initial, final = 0.915024 1.13013e-09 Final line search alpha, max atom move = 1 1.13013e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52438 | 0.52438 | 0.52438 | 0.0 | 71.05 Neigh | 0.10667 | 0.10667 | 0.10667 | 0.0 | 14.45 Comm | 0.033832 | 0.033832 | 0.033832 | 0.0 | 4.58 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.07225 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1311203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311203 -439.01214 -439.01214 186.64362 -131.93241 238.8555 453.00777 -439.01214 0 1311300 -439.01378 -439.01378 5.6016085 14.874921 5.9021626 -3.9722585 -439.01378 0 1311400 -439.01383 -439.01383 8.3994751 11.37569 -11.043629 24.866364 -439.01383 0 1311500 -439.01383 -439.01383 -3.6327479 2.0423604 -7.0037751 -5.9368289 -439.01383 0 1311600 -439.01384 -439.01384 0.24778513 0.23151782 0.30144959 0.21038799 -439.01384 0 1311700 -439.01384 -439.01384 -0.050832491 -0.051537328 -0.0078881321 -0.093072013 -439.01384 0 1311800 -439.01384 -439.01384 3.262734e-05 -0.00032179432 -0.001073822 0.0014934983 -439.01384 0 1311900 -439.01384 -439.01384 5.7294463e-05 9.8051849e-05 5.1940203e-05 2.1891336e-05 -439.01384 0 1312000 -439.01384 -439.01384 -1.0348002e-09 -1.850224e-08 2.2041643e-08 -6.6438038e-09 -439.01384 0 1312100 -439.01384 -439.01384 7.8134844e-09 1.341732e-08 4.3100564e-09 5.7130763e-09 -439.01384 0 1312200 -439.01384 -439.01384 1.286227e-08 1.7708091e-08 2.3764105e-09 1.8502307e-08 -439.01384 0 1312203 -439.01384 -439.01384 -2.3269405e-09 -3.6495851e-09 -3.3101039e-10 -3.0002259e-09 -439.01384 0 Loop time of 0.487138 on 1 procs for 1000 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 = -439.012135835 -439.013837365 -439.013837365 Force two-norm initial, final = 0.668263 7.93649e-12 Force max component initial, final = 0.558022 4.49736e-12 Final line search alpha, max atom move = 1 4.49736e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34966 | 0.34966 | 0.34966 | 0.0 | 71.78 Neigh | 0.06169 | 0.06169 | 0.06169 | 0.0 | 12.66 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 4.17 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.04 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.17 Other | | 0.05447 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 205 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 : 1312203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312203 -438.96516 -438.96516 -102.32008 -367.71124 -100.4457 161.19671 -438.96516 0 1312300 -438.96549 -438.96549 -0.60829049 -1.5924169 -1.8726667 1.6402121 -438.96549 0 1312400 -438.9655 -438.9655 2.4813883 7.2314179 -1.7003768 1.9131238 -438.9655 0 1312500 -438.9655 -438.9655 0.31556864 0.60508744 -0.91907806 1.2606965 -438.9655 0 1312600 -438.9655 -438.9655 -0.61969714 -0.54930126 -0.87799083 -0.43179934 -438.9655 0 1312700 -438.9655 -438.9655 -0.10749888 -0.16262387 -0.17235463 0.012481869 -438.9655 0 1312800 -438.9655 -438.9655 -0.10097872 -0.21820228 -0.10380444 0.019070555 -438.9655 0 1312900 -438.9655 -438.9655 -0.040914824 -0.081782716 0.0063467937 -0.047308551 -438.9655 0 1313000 -438.9655 -438.9655 0.0043382315 0.0032825988 0.0089841819 0.0007479138 -438.9655 0 1313100 -438.9655 -438.9655 0.00011266674 0.00013228228 -3.3975653e-05 0.00023969359 -438.9655 0 1313200 -438.9655 -438.9655 6.2843115e-06 8.1945988e-06 1.0461494e-05 1.9684186e-07 -438.9655 0 1313300 -438.9655 -438.9655 -5.5082018e-08 -4.9122859e-07 -8.8959854e-07 1.2155811e-06 -438.9655 0 1313338 -438.9655 -438.9655 1.3462011e-07 4.5036995e-07 2.0129341e-07 -2.4780304e-07 -438.9655 0 Loop time of 0.594016 on 1 procs for 1135 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 = -438.965162357 -438.965499935 -438.965499935 Force two-norm initial, final = 0.513074 6.86184e-10 Force max component initial, final = 0.453015 5.54979e-10 Final line search alpha, max atom move = 1 5.54979e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4807 | 0.4807 | 0.4807 | 0.0 | 80.92 Neigh | 0.016802 | 0.016802 | 0.016802 | 0.0 | 2.83 Comm | 0.033196 | 0.033196 | 0.033196 | 0.0 | 5.59 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.04 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.16 Other | | 0.06212 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1313338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313338 -438.92531 -438.92531 -211.7644 -413.64919 -247.24575 25.601753 -438.92531 0 1313400 -438.9254 -438.9254 0.32865985 0.4306563 0.21477688 0.34054636 -438.9254 0 1313500 -438.9254 -438.9254 0.02397159 0.062910287 0.067065335 -0.058060853 -438.9254 0 1313600 -438.9254 -438.9254 0.0024104326 0.0037694898 0.0027646823 0.00069712562 -438.9254 0 1313700 -438.9254 -438.9254 3.2162007e-05 9.3568886e-05 7.385376e-05 -7.0936625e-05 -438.9254 0 1313800 -438.9254 -438.9254 -4.2042817e-09 1.6314455e-08 -5.2152101e-08 2.3224801e-08 -438.9254 0 1313842 -438.9254 -438.9254 -8.6579018e-11 5.1143266e-09 3.8487893e-09 -9.2228529e-09 -438.9254 0 Loop time of 0.238252 on 1 procs for 504 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 = -438.925312762 -438.925401194 -438.925401194 Force two-norm initial, final = 0.594671 1.74764e-11 Force max component initial, final = 0.509584 1.13582e-11 Final line search alpha, max atom move = 1 1.13582e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19203 | 0.19203 | 0.19203 | 0.0 | 80.60 Neigh | 0.0031803 | 0.0031803 | 0.0031803 | 0.0 | 1.33 Comm | 0.0094569 | 0.0094569 | 0.0094569 | 0.0 | 3.97 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.22 Other | | 0.03298 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1313842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313842 -438.89641 -438.89641 -157.09866 -295.31278 -203.57383 27.590638 -438.89641 0 1313900 -438.89646 -438.89646 -0.16742764 -0.6439359 0.056675209 0.084977788 -438.89646 0 1314000 -438.89646 -438.89646 0.21448052 0.51634808 0.33699671 -0.20990324 -438.89646 0 1314100 -438.89646 -438.89646 0.051720439 0.085726272 0.011844244 0.057590801 -438.89646 0 1314200 -438.89646 -438.89646 -0.00050593855 0.0011847741 -0.0018182568 -0.00088433297 -438.89646 0 1314300 -438.89646 -438.89646 -0.0002215521 -0.000236098 -0.00020284758 -0.00022571073 -438.89646 0 1314400 -438.89646 -438.89646 1.0328915e-06 9.2309465e-07 7.7827482e-07 1.3973049e-06 -438.89646 0 1314500 -438.89646 -438.89646 2.0874391e-08 2.8429494e-08 8.5944161e-09 2.5599263e-08 -438.89646 0 1314571 -438.89646 -438.89646 1.0046412e-08 5.4578519e-09 8.8683826e-09 1.5813e-08 -438.89646 0 Loop time of 0.471091 on 1 procs for 729 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 = -438.896410529 -438.896460665 -438.896460665 Force two-norm initial, final = 0.443261 2.34658e-11 Force max component initial, final = 0.363756 1.94732e-11 Final line search alpha, max atom move = 1 1.94732e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 84.48 Neigh | 0.0021846 | 0.0021846 | 0.0021846 | 0.0 | 0.46 Comm | 0.020772 | 0.020772 | 0.020772 | 0.0 | 4.41 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.010309 | 0.010309 | 0.010309 | 0.0 | 2.19 Other | | 0.03969 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1314571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314571 -438.8808 -438.8808 -71.536442 -146.63704 -109.32587 41.353582 -438.8808 0 1314600 -438.88082 -438.88082 0.89444468 0.095808815 1.042748 1.5447772 -438.88082 0 1314700 -438.88082 -438.88082 0.026107207 -0.0041384067 -0.045790819 0.12825085 -438.88082 0 1314800 -438.88082 -438.88082 0.023750008 0.053879866 0.057763305 -0.040393147 -438.88082 0 1314900 -438.88082 -438.88082 0.10475733 0.097958038 0.064219348 0.15209462 -438.88082 0 1315000 -438.88082 -438.88082 0.013151189 -0.018808029 0.069296167 -0.011034572 -438.88082 0 1315100 -438.88082 -438.88082 0.028240388 0.010759395 0.033507012 0.040454757 -438.88082 0 1315200 -438.88082 -438.88082 0.0085076838 0.007520186 0.01670933 0.0012935358 -438.88082 0 1315300 -438.88082 -438.88082 -5.4725547e-05 -0.0054280233 0.00087844913 0.0043853975 -438.88082 0 1315309 -438.88082 -438.88082 0.0028207395 0.00052635484 0.00011629276 0.0078195708 -438.88082 0 Loop time of 0.479626 on 1 procs for 738 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 = -438.880799374 -438.880817126 -438.880817126 Force two-norm initial, final = 0.231058 1.05054e-05 Force max component initial, final = 0.180605 9.62968e-06 Final line search alpha, max atom move = 1 9.62968e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40008 | 0.40008 | 0.40008 | 0.0 | 83.42 Neigh | 0.0045054 | 0.0045054 | 0.0045054 | 0.0 | 0.94 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 2.72 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.05 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.13 Other | | 0.06114 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1315309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315309 -438.87971 -438.87971 3.3426435 -8.4095606 -6.7007529 25.138244 -438.87971 0 1315400 -438.87971 -438.87971 0.083383814 -0.042928679 -0.15833738 0.4514175 -438.87971 0 1315500 -438.87971 -438.87971 0.069092127 0.15517861 0.0076304221 0.044467351 -438.87971 0 1315600 -438.87971 -438.87971 0.0043893347 -0.0043897462 0.0033477998 0.01420995 -438.87971 0 1315700 -438.87971 -438.87971 0.00091957621 0.0010350946 0.00060518034 0.0011184537 -438.87971 0 1315800 -438.87971 -438.87971 9.5031375e-10 3.3398554e-09 1.0747266e-08 -1.123618e-08 -438.87971 0 1315900 -438.87971 -438.87971 -1.204798e-08 -1.4855993e-08 -1.2625506e-08 -8.6624396e-09 -438.87971 0 1315926 -438.87971 -438.87971 1.4578332e-09 1.336115e-09 1.3995559e-09 1.6378289e-09 -438.87971 0 Loop time of 0.416903 on 1 procs for 617 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 = -438.879710968 -438.879713057 -438.879713057 Force two-norm initial, final = 0.0338905 3.42702e-12 Force max component initial, final = 0.0309602 2.01711e-12 Final line search alpha, max atom move = 1 2.01711e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34616 | 0.34616 | 0.34616 | 0.0 | 83.03 Neigh | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.31 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 2.62 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.14 Other | | 0.0578 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1315926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315926 -438.89321 -438.89321 78.243394 127.66672 95.58584 11.477623 -438.89321 0 1316000 -438.89322 -438.89322 0.96399652 1.5008466 0.606502 0.78464101 -438.89322 0 1316100 -438.89322 -438.89322 0.013118678 -0.025483781 0.041679951 0.023159865 -438.89322 0 1316200 -438.89322 -438.89322 0.021833209 0.01002689 0.064393192 -0.0089204531 -438.89322 0 1316300 -438.89322 -438.89322 -0.067209384 -0.07043951 -0.074293462 -0.05689518 -438.89322 0 1316400 -438.89322 -438.89322 -0.011006333 -0.011594659 -0.0089891077 -0.012435234 -438.89322 0 1316460 -438.89322 -438.89322 -0.00023844609 -0.00028942021 -0.00028144289 -0.00014447518 -438.89322 0 Loop time of 0.243074 on 1 procs for 534 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 = -438.893211884 -438.893219925 -438.893219925 Force two-norm initial, final = 0.196978 7.29737e-07 Force max component initial, final = 0.157234 3.56443e-07 Final line search alpha, max atom move = 1 3.56443e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19511 | 0.19511 | 0.19511 | 0.0 | 80.27 Neigh | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.37 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 6.12 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.06 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.20 Other | | 0.03157 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1316460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316460 -438.92016 -438.92016 163.318 275.63129 192.4724 21.850302 -438.92016 0 1316500 -438.9202 -438.9202 -0.22502785 -0.5221801 -0.42990005 0.27699661 -438.9202 0 1316600 -438.9202 -438.9202 -0.10268146 -0.23548514 -0.06745092 -0.0051083379 -438.9202 0 1316700 -438.9202 -438.9202 -0.061980284 -0.064102371 -0.093321986 -0.028516496 -438.9202 0 1316800 -438.9202 -438.9202 -0.0010233844 -0.00027044285 0.0037965062 -0.0065962165 -438.9202 0 1316900 -438.9202 -438.9202 -5.544394e-07 -1.7132393e-06 -7.9621235e-07 8.4613349e-07 -438.9202 0 1316930 -438.9202 -438.9202 -1.7210826e-05 -1.8715725e-05 -1.5718346e-05 -1.7198408e-05 -438.9202 0 Loop time of 0.203939 on 1 procs for 470 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 = -438.920155994 -438.920197201 -438.920197201 Force two-norm initial, final = 0.415133 3.68219e-08 Force max component initial, final = 0.339483 2.305e-08 Final line search alpha, max atom move = 1 2.305e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16295 | 0.16295 | 0.16295 | 0.0 | 79.90 Neigh | 0.0052164 | 0.0052164 | 0.0052164 | 0.0 | 2.56 Comm | 0.0083642 | 0.0083642 | 0.0083642 | 0.0 | 4.10 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.05 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.19 Other | | 0.02692 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1316930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316930 -438.95846 -438.95846 229.07937 403.68913 251.50211 32.04687 -438.95846 0 1317000 -438.95854 -438.95854 -0.52530243 0.077581731 -0.61256359 -1.0409254 -438.95854 0 1317100 -438.95854 -438.95854 0.40482544 0.16429283 0.51657309 0.53361038 -438.95854 0 1317200 -438.95854 -438.95854 0.0209546 0.016852671 0.018871058 0.02714007 -438.95854 0 1317300 -438.95854 -438.95854 -0.15042313 -0.11956967 -0.17055097 -0.16114876 -438.95854 0 1317392 -438.95854 -438.95854 -0.040760685 -0.0082291374 -0.069570926 -0.044481992 -438.95854 0 Loop time of 0.195077 on 1 procs for 462 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 = -438.958455527 -438.958541877 -438.958541877 Force two-norm initial, final = 0.587486 0.000113978 Force max component initial, final = 0.497254 8.57031e-05 Final line search alpha, max atom move = 1 8.57031e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15688 | 0.15688 | 0.15688 | 0.0 | 80.42 Neigh | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 2.19 Comm | 0.0077167 | 0.0077167 | 0.0077167 | 0.0 | 3.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.21 Other | | 0.02572 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1317392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317392 -439.00521 -439.00521 142.12378 372.30033 133.34236 -79.271359 -439.00521 0 1317400 -439.00537 -439.00537 -7.5859499 -9.2246597 -14.90141 1.3682197 -439.00537 0 1317500 -439.0054 -439.0054 -3.8708012 -6.2807836 -4.5881995 -0.74342058 -439.0054 0 1317600 -439.0054 -439.0054 -0.0849748 -0.29945556 0.17934667 -0.13481551 -439.0054 0 1317700 -439.0054 -439.0054 -0.0017499299 -0.011350482 0.013390639 -0.0072899469 -439.0054 0 1317800 -439.0054 -439.0054 -0.00013074076 -0.00018236912 -7.2960209e-05 -0.00013689297 -439.0054 0 1317900 -439.0054 -439.0054 5.553648e-08 4.2134843e-08 9.6001059e-08 2.8473539e-08 -439.0054 0 1317967 -439.0054 -439.0054 4.7792253e-09 9.4141934e-09 3.9788428e-10 4.5255982e-09 -439.0054 0 Loop time of 0.247439 on 1 procs for 575 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 = -439.005206992 -439.005400053 -439.005400053 Force two-norm initial, final = 0.498594 1.54742e-11 Force max component initial, final = 0.458653 1.15955e-11 Final line search alpha, max atom move = 1 1.15955e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19786 | 0.19786 | 0.19786 | 0.0 | 79.96 Neigh | 0.0069447 | 0.0069447 | 0.0069447 | 0.0 | 2.81 Comm | 0.0098817 | 0.0098817 | 0.0098817 | 0.0 | 3.99 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.06 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.21 Other | | 0.03211 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1317967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317967 -439.05431 -439.05431 -129.001 133.94187 -179.70694 -341.23792 -439.05431 0 1318000 -439.05534 -439.05534 -11.277526 -7.0984656 -5.2526776 -21.481434 -439.05534 0 1318100 -439.05541 -439.05541 0.58972069 0.44060791 0.069183466 1.2593707 -439.05541 0 1318200 -439.05542 -439.05542 -1.3301971 -0.75230139 1.2048874 -4.4431773 -439.05542 0 1318300 -439.05542 -439.05542 0.23844776 0.45548662 0.13472319 0.12513348 -439.05542 0 1318312 -439.05542 -439.05542 0.043872761 0.034237394 0.0069697152 0.090411173 -439.05542 0 Loop time of 0.178343 on 1 procs for 345 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 = -439.05431056 -439.055420698 -439.055420698 Force two-norm initial, final = 0.517377 0.0001457 Force max component initial, final = 0.420419 0.000111399 Final line search alpha, max atom move = 1 0.000111399 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12172 | 0.12172 | 0.12172 | 0.0 | 68.25 Neigh | 0.02804 | 0.02804 | 0.02804 | 0.0 | 15.72 Comm | 0.0083194 | 0.0083194 | 0.0083194 | 0.0 | 4.66 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.17 Other | | 0.0199 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 104 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 : 1318312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318312 -439.0987 -439.0987 -436.40597 -160.56256 -526.2556 -622.39976 -439.0987 0 1318400 -439.10178 -439.10178 6.5497481 -6.480109 37.666499 -11.537145 -439.10178 0 1318500 -439.10185 -439.10185 3.2359968 -0.21663439 0.58999513 9.3346297 -439.10185 0 1318600 -439.10185 -439.10185 0.96267944 1.1609877 1.1876079 0.53944272 -439.10185 0 1318700 -439.10185 -439.10185 -0.02004799 0.084874099 -0.23765708 0.092639006 -439.10185 0 1318800 -439.10185 -439.10185 -0.038685397 -0.14334627 0.026162127 0.00112795 -439.10185 0 1318900 -439.10185 -439.10185 -0.016219758 -0.0011054052 -0.024060866 -0.023493003 -439.10185 0 1319000 -439.10185 -439.10185 -0.045484768 0.034748238 -0.11323558 -0.057966963 -439.10185 0 1319100 -439.10185 -439.10185 -0.00017717504 0.00024697243 0.00020058935 -0.00097908689 -439.10185 0 1319200 -439.10185 -439.10185 -1.6033516e-07 -2.7574782e-07 -5.3579049e-08 -1.516786e-07 -439.10185 0 1319246 -439.10185 -439.10185 -3.1884049e-06 -4.1272228e-06 -2.7654027e-06 -2.6725891e-06 -439.10185 0 Loop time of 0.444434 on 1 procs for 934 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 = -439.098696458 -439.10185152 -439.10185152 Force two-norm initial, final = 1.04398 6.97829e-09 Force max component initial, final = 0.766753 5.08213e-09 Final line search alpha, max atom move = 1 5.08213e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34233 | 0.34233 | 0.34233 | 0.0 | 77.03 Neigh | 0.02763 | 0.02763 | 0.02763 | 0.0 | 6.22 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 4.19 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.06 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.19 Other | | 0.05474 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 116 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 : 1319246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319246 -439.13585 -439.13585 -548.02665 -245.51402 -679.46096 -719.10496 -439.13585 0 1319300 -439.13985 -439.13985 2.6433863 36.878296 17.669816 -46.617953 -439.13985 0 1319400 -439.13999 -439.13999 7.6030688 0.39826869 8.7484116 13.662526 -439.13999 0 1319500 -439.13999 -439.13999 -0.62716829 -0.39168946 -1.7529022 0.2630868 -439.13999 0 1319600 -439.14 -439.14 -0.3746054 -1.5205355 0.0042048407 0.39251441 -439.14 0 1319700 -439.14 -439.14 0.072318835 0.26257672 0.066356362 -0.11197658 -439.14 0 1319800 -439.14 -439.14 0.065746138 0.089774749 0.067077514 0.040386151 -439.14 0 1319900 -439.14 -439.14 0.054667989 0.048462566 0.040155991 0.075385409 -439.14 0 1320000 -439.14 -439.14 3.5093658e-06 1.3524957e-06 4.8788423e-05 -3.9612822e-05 -439.14 0 1320096 -439.14 -439.14 5.8904369e-08 -2.3163194e-07 3.8153654e-07 2.6808504e-08 -439.14 0 Loop time of 0.395005 on 1 procs for 850 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 = -439.135845789 -439.139995361 -439.139995361 Force two-norm initial, final = 1.27745 1.05159e-09 Force max component initial, final = 0.885638 4.6993e-10 Final line search alpha, max atom move = 1 4.6993e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30063 | 0.30063 | 0.30063 | 0.0 | 76.11 Neigh | 0.029044 | 0.029044 | 0.029044 | 0.0 | 7.35 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 4.28 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.05 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.19 Other | | 0.04749 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1320096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320096 -439.16251 -439.16251 -422.86306 -32.058136 -637.87356 -598.65748 -439.16251 0 1320100 -439.16294 -439.16294 -123.06585 15.665471 42.591221 -427.45424 -439.16294 0 1320200 -439.16553 -439.16553 2.8616268 5.1132628 -0.57912896 4.0507464 -439.16553 0 1320300 -439.16557 -439.16557 -0.25250657 -0.20499946 0.29554982 -0.84807007 -439.16557 0 1320400 -439.16557 -439.16557 0.39067471 0.43154954 -1.6880094 2.428484 -439.16557 0 1320500 -439.16557 -439.16557 -0.05590857 -0.087502851 0.053604878 -0.13382774 -439.16557 0 1320600 -439.16557 -439.16557 -0.010277356 -0.03717384 -0.028311187 0.034652957 -439.16557 0 1320700 -439.16557 -439.16557 -0.0046234402 -0.0021656216 -0.008194142 -0.003510557 -439.16557 0 1320800 -439.16557 -439.16557 0.00028915667 -0.0240801 0.01206629 0.01288128 -439.16557 0 1320900 -439.16557 -439.16557 -2.7654795e-07 6.1243359e-08 1.0490417e-06 -1.9399289e-06 -439.16557 0 1321000 -439.16557 -439.16557 9.0441368e-09 -1.1982599e-09 5.2078554e-08 -2.3747884e-08 -439.16557 0 1321096 -439.16557 -439.16557 -9.1250184e-09 1.1121165e-08 -1.3822903e-08 -2.4673317e-08 -439.16557 0 Loop time of 0.435559 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 = -439.162505677 -439.165570604 -439.165570604 Force two-norm initial, final = 1.09615 3.96843e-11 Force max component initial, final = 0.785323 3.03724e-11 Final line search alpha, max atom move = 1 3.03724e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3334 | 0.3334 | 0.3334 | 0.0 | 76.55 Neigh | 0.030864 | 0.030864 | 0.030864 | 0.0 | 7.09 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 4.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.05 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.19 Other | | 0.05215 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1321096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321096 -439.17143 -439.17143 -195.29516 333.93904 -549.67271 -370.15183 -439.17143 0 1321100 -439.17183 -439.17183 34.681995 0.08812755 30.420465 73.537393 -439.17183 0 1321200 -439.17297 -439.17297 -5.7634003 -7.1415554 -7.0729114 -3.0757342 -439.17297 0 1321300 -439.17299 -439.17299 3.4580409 5.5640417 6.2361379 -1.4260569 -439.17299 0 1321400 -439.17299 -439.17299 0.17729038 0.039890038 0.34211446 0.14986664 -439.17299 0 1321500 -439.17299 -439.17299 -0.013721822 -0.03267245 0.039844631 -0.048337646 -439.17299 0 1321600 -439.17299 -439.17299 -0.072936837 0.029117165 -0.16519359 -0.082734082 -439.17299 0 1321624 -439.17299 -439.17299 -0.02269045 -0.0053051889 -0.05663073 -0.0061354323 -439.17299 0 Loop time of 0.270132 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 = -439.171434402 -439.172991105 -439.172991105 Force two-norm initial, final = 0.922383 7.39869e-05 Force max component initial, final = 0.676554 6.97362e-05 Final line search alpha, max atom move = 1 6.97362e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20205 | 0.20205 | 0.20205 | 0.0 | 74.80 Neigh | 0.024056 | 0.024056 | 0.024056 | 0.0 | 8.91 Comm | 0.011555 | 0.011555 | 0.011555 | 0.0 | 4.28 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.05 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.18 Other | | 0.03184 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 86 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 : 1321624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321624 -439.15703 -439.15703 90.216899 753.30805 -446.72439 -35.932954 -439.15703 0 1321700 -439.15805 -439.15805 -18.309017 -34.404708 -5.3698322 -15.152512 -439.15805 0 1321800 -439.15807 -439.15807 -1.2550642 -3.3457444 -0.94949453 0.53004628 -439.15807 0 1321900 -439.15807 -439.15807 -0.020189956 0.053671576 -0.14886558 0.034624133 -439.15807 0 1322000 -439.15807 -439.15807 -0.13068333 0.19645649 -0.043598617 -0.54490785 -439.15807 0 1322100 -439.15807 -439.15807 -0.0506316 -0.074919601 -0.03134648 -0.04562872 -439.15807 0 1322200 -439.15807 -439.15807 -0.0082809933 -0.023731665 0.0018465611 -0.0029578759 -439.15807 0 1322300 -439.15807 -439.15807 -0.012354866 -0.013164532 -0.011720892 -0.012179174 -439.15807 0 1322400 -439.15807 -439.15807 0.00031133714 0.00027586973 0.00021962588 0.00043851581 -439.15807 0 1322500 -439.15807 -439.15807 -1.9971116e-07 -7.7064143e-07 -1.424546e-06 1.5960539e-06 -439.15807 0 1322528 -439.15807 -439.15807 -7.3999323e-08 -1.7227873e-07 -1.7116007e-07 1.2144084e-07 -439.15807 0 Loop time of 0.427478 on 1 procs for 904 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 = -439.157026698 -439.158070015 -439.158070015 Force two-norm initial, final = 1.08137 3.3629e-10 Force max component initial, final = 0.927077 2.11841e-10 Final line search alpha, max atom move = 1 2.11841e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33295 | 0.33295 | 0.33295 | 0.0 | 77.89 Neigh | 0.021161 | 0.021161 | 0.021161 | 0.0 | 4.95 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 4.17 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.05 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.20 Other | | 0.05448 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1322528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322528 -439.12157 -439.12157 316.76335 952.10594 -337.38524 335.56935 -439.12157 0 1322600 -439.12382 -439.12382 -11.918981 -24.363157 -1.8789455 -9.5148405 -439.12382 0 1322700 -439.12386 -439.12386 0.24118909 0.24087436 0.53345166 -0.050758748 -439.12386 0 1322800 -439.12387 -439.12387 -0.75427352 -0.51302157 -0.91668067 -0.83311833 -439.12387 0 1322900 -439.12387 -439.12387 -0.23544155 0.57897593 1.8035454 -3.0888459 -439.12387 0 1323000 -439.12387 -439.12387 -0.20009798 -0.058043906 -0.32544644 -0.21680361 -439.12387 0 1323100 -439.12387 -439.12387 -0.0046250404 0.0041126824 -0.01396304 -0.0040247637 -439.12387 0 1323200 -439.12387 -439.12387 -0.0055483614 -0.0020460199 -0.0089701291 -0.0056289352 -439.12387 0 1323300 -439.12387 -439.12387 0.00019979737 0.0011389189 -0.00042793428 -0.00011159253 -439.12387 0 1323400 -439.12387 -439.12387 -1.0858872e-05 -1.1375258e-05 -1.1131601e-05 -1.0069756e-05 -439.12387 0 1323500 -439.12387 -439.12387 -4.8663644e-09 -5.8821198e-09 -1.1956807e-08 3.2398332e-09 -439.12387 0 1323600 -439.12387 -439.12387 -9.4406417e-09 -4.8377697e-09 -7.1998139e-09 -1.6284342e-08 -439.12387 0 1323630 -439.12387 -439.12387 4.976432e-09 6.7367493e-09 5.1913285e-09 3.0012182e-09 -439.12387 0 Loop time of 0.494691 on 1 procs for 1102 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 = -439.121574632 -439.123872279 -439.123872279 Force two-norm initial, final = 1.31801 1.12278e-11 Force max component initial, final = 1.17179 8.28482e-12 Final line search alpha, max atom move = 1 8.28482e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38123 | 0.38123 | 0.38123 | 0.0 | 77.07 Neigh | 0.032528 | 0.032528 | 0.032528 | 0.0 | 6.58 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 4.08 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.05 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.18 Other | | 0.05959 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1323630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323630 -439.07925 -439.07925 382.09409 819.70572 -242.72669 569.30325 -439.07925 0 1323700 -439.08274 -439.08274 3.6850775 4.3454703 5.4761831 1.2335789 -439.08274 0 1323800 -439.08282 -439.08282 -0.066837465 -0.21434408 0.75514421 -0.74131252 -439.08282 0 1323900 -439.08282 -439.08282 -0.01123543 0.097928502 -0.043881598 -0.087753194 -439.08282 0 1324000 -439.08282 -439.08282 0.14704544 -0.49663936 0.23552111 0.70225458 -439.08282 0 1324100 -439.08282 -439.08282 0.0061304552 -0.0020615303 -0.030213467 0.050666363 -439.08282 0 1324200 -439.08282 -439.08282 -0.0082008564 -0.011938635 0.001483906 -0.014147841 -439.08282 0 1324300 -439.08282 -439.08282 7.7657337e-05 0.00020367817 6.9220546e-05 -3.99267e-05 -439.08282 0 1324400 -439.08282 -439.08282 1.5226039e-06 -1.2911184e-07 -5.8948845e-06 1.0591808e-05 -439.08282 0 1324500 -439.08282 -439.08282 2.0630479e-10 5.4132878e-09 -7.0978796e-09 2.3035061e-09 -439.08282 0 1324579 -439.08282 -439.08282 -1.6967213e-10 1.2317418e-09 -2.4308971e-09 6.9013892e-10 -439.08282 0 Loop time of 0.449962 on 1 procs for 949 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 = -439.079250607 -439.082823656 -439.082823656 Force two-norm initial, final = 1.28039 3.63152e-12 Force max component initial, final = 1.00906 2.99519e-12 Final line search alpha, max atom move = 1 2.99519e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34403 | 0.34403 | 0.34403 | 0.0 | 76.46 Neigh | 0.032343 | 0.032343 | 0.032343 | 0.0 | 7.19 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 4.21 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.04 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.19 Other | | 0.05362 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1324579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324579 -439.04011 -439.04011 197.93898 247.70927 -162.90267 509.01035 -439.04011 0 1324600 -439.04223 -439.04223 26.367302 34.186154 36.024387 8.8913651 -439.04223 0 1324700 -439.04241 -439.04241 -4.2014221 -2.1322235 -3.847689 -6.6243539 -439.04241 0 1324800 -439.04244 -439.04244 2.1289584 1.4612245 2.6512416 2.2744091 -439.04244 0 1324900 -439.04244 -439.04244 -0.15139518 -0.21157052 -0.0077706617 -0.23484435 -439.04244 0 1325000 -439.04244 -439.04244 0.12198859 0.074088831 0.20747155 0.084405388 -439.04244 0 1325100 -439.04244 -439.04244 0.037575582 0.018788321 0.03723524 0.056703185 -439.04244 0 1325200 -439.04244 -439.04244 0.017498191 0.023888462 0.019538624 0.0090674889 -439.04244 0 1325300 -439.04244 -439.04244 0.0010412755 0.018718256 0.054996008 -0.070590438 -439.04244 0 1325400 -439.04244 -439.04244 0.0010883165 0.00043608642 0.0016550374 0.0011738257 -439.04244 0 1325447 -439.04244 -439.04244 -3.7526763e-06 0.00014846527 -0.00012988937 -2.9833933e-05 -439.04244 0 Loop time of 0.425903 on 1 procs for 868 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 = -439.0401129 -439.042442437 -439.042442437 Force two-norm initial, final = 0.746195 3.06408e-07 Force max component initial, final = 0.626769 1.82801e-07 Final line search alpha, max atom move = 1 1.82801e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32444 | 0.32444 | 0.32444 | 0.0 | 76.18 Neigh | 0.032988 | 0.032988 | 0.032988 | 0.0 | 7.75 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 4.16 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.05 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.19 Other | | 0.04974 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1325447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325447 -438.98706 -438.98706 4.7834773 -365.46047 -68.62758 448.43848 -438.98706 0 1325500 -438.9884 -438.9884 -10.543023 -24.715407 -26.961632 20.047971 -438.9884 0 1325600 -438.98847 -438.98847 -1.949355 -2.7485875 -2.054378 -1.0450994 -438.98847 0 1325700 -438.98848 -438.98848 0.98934848 1.8037564 -0.57224053 1.7365296 -438.98848 0 1325800 -438.98849 -438.98849 0.11242678 0.14955948 0.11153834 0.076182521 -438.98849 0 1325900 -438.98849 -438.98849 -0.0057411629 -0.012349732 0.001541429 -0.0064151861 -438.98849 0 1326000 -438.98849 -438.98849 -0.00029710145 -0.0013599877 0.00034065656 0.00012802675 -438.98849 0 1326100 -438.98849 -438.98849 0.00016555069 0.0021529082 -0.0010239038 -0.00063235227 -438.98849 0 1326188 -438.98849 -438.98849 1.4023339e-05 7.9875727e-06 -1.4674099e-05 4.8756544e-05 -438.98849 0 Loop time of 0.35215 on 1 procs for 741 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 = -438.987059851 -438.988485293 -438.988485293 Force two-norm initial, final = 0.730955 6.68034e-08 Force max component initial, final = 0.552266 6.0024e-08 Final line search alpha, max atom move = 1 6.0024e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26183 | 0.26183 | 0.26183 | 0.0 | 74.35 Neigh | 0.034423 | 0.034423 | 0.034423 | 0.0 | 9.78 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 4.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.17 Other | | 0.04034 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1326188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326188 -438.90446 -438.90446 -38.38691 -629.2498 -17.318709 531.40778 -438.90446 0 1326200 -438.9061 -438.9061 31.251673 25.425516 66.439803 1.8896985 -438.9061 0 1326300 -438.90644 -438.90644 39.535075 16.449264 67.547797 34.608165 -438.90644 0 1326400 -438.90646 -438.90646 -1.2394752 -1.6484803 -1.2302064 -0.83973882 -438.90646 0 1326500 -438.90646 -438.90646 -0.12267157 -0.16250712 -0.11159708 -0.093910508 -438.90646 0 1326600 -438.90646 -438.90646 0.00036520098 0.00093153392 -0.0043462552 0.0045103242 -438.90646 0 1326700 -438.90646 -438.90646 -2.0425687e-06 8.1973973e-06 -1.7271371e-06 -1.2597966e-05 -438.90646 0 1326800 -438.90646 -438.90646 3.8064919e-08 6.7462079e-07 -1.1734824e-06 6.1305634e-07 -438.90646 0 1326900 -438.90646 -438.90646 1.53734e-08 -9.7451581e-08 8.8915252e-08 5.4656529e-08 -438.90646 0 1326951 -438.90646 -438.90646 5.555728e-09 7.473476e-09 9.1861715e-09 7.5365783e-12 -438.90646 0 Loop time of 0.345454 on 1 procs for 763 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 = -438.904457518 -438.906455942 -438.906455942 Force two-norm initial, final = 1.02704 1.62007e-11 Force max component initial, final = 0.774938 1.13102e-11 Final line search alpha, max atom move = 1 1.13102e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26497 | 0.26497 | 0.26497 | 0.0 | 76.70 Neigh | 0.022981 | 0.022981 | 0.022981 | 0.0 | 6.65 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 4.21 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.18 Other | | 0.04215 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1326951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326951 -438.80277 -438.80277 -54.170849 -711.15557 -46.827539 595.47056 -438.80277 0 1327000 -438.80496 -438.80496 -2.6041771 -11.026659 -1.8337277 5.0478554 -438.80496 0 1327100 -438.80507 -438.80507 -17.190232 -14.612007 -12.08554 -24.87315 -438.80507 0 1327200 -438.80508 -438.80508 0.41463937 0.95588188 0.26148087 0.026555372 -438.80508 0 1327300 -438.80508 -438.80508 -0.018704801 -0.16831971 -0.26681335 0.37901865 -438.80508 0 1327400 -438.80508 -438.80508 -0.0045153344 0.014577266 -0.050924971 0.022801702 -438.80508 0 1327500 -438.80508 -438.80508 -0.0046435866 -0.007516022 -0.0066349086 0.00022017078 -438.80508 0 1327600 -438.80508 -438.80508 -1.1597568e-05 -9.2010824e-06 3.973806e-07 -2.5989003e-05 -438.80508 0 1327700 -438.80508 -438.80508 -2.7215047e-06 -2.806357e-06 -2.7231048e-06 -2.6350522e-06 -438.80508 0 1327800 -438.80508 -438.80508 -2.3444694e-09 -1.1984276e-08 -2.3395438e-09 7.2904112e-09 -438.80508 0 1327900 -438.80508 -438.80508 -9.5872075e-10 -8.1001342e-10 -1.1496377e-09 -9.1651109e-10 -438.80508 0 1327960 -438.80508 -438.80508 2.0405846e-09 2.2902523e-09 1.4355453e-10 3.6879471e-09 -438.80508 0 Loop time of 0.561737 on 1 procs for 1009 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 = -438.802774592 -438.805078948 -438.805078948 Force two-norm initial, final = 1.15618 5.51624e-12 Force max component initial, final = 0.875785 4.53935e-12 Final line search alpha, max atom move = 1 4.53935e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40906 | 0.40906 | 0.40906 | 0.0 | 72.82 Neigh | 0.033261 | 0.033261 | 0.033261 | 0.0 | 5.92 Comm | 0.036836 | 0.036836 | 0.036836 | 0.0 | 6.56 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.06 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.17 Other | | 0.08133 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1327960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327960 -438.8378 -438.8378 18.69746 -24.603772 274.9725 -194.27635 -438.8378 0 1328000 -438.83803 -438.83803 2.6130622 6.3130994 5.167141 -3.6410536 -438.83803 0 1328100 -438.83805 -438.83805 -1.1526525 -1.6546723 -0.80799486 -0.99529041 -438.83805 0 1328200 -438.83805 -438.83805 -0.13511071 -0.17428011 -0.09942911 -0.13162291 -438.83805 0 1328300 -438.83805 -438.83805 -0.063045995 0.033029956 -0.085008687 -0.13715925 -438.83805 0 1328400 -438.83805 -438.83805 -0.010386984 0.0041367813 -0.017393989 -0.017903745 -438.83805 0 1328500 -438.83805 -438.83805 -0.00041946981 0.0025706278 0.0026294755 -0.0064585127 -438.83805 0 1328600 -438.83805 -438.83805 -0.0059009464 -0.0032516745 -0.0012951686 -0.013155996 -438.83805 0 1328700 -438.83805 -438.83805 -9.2592942e-05 -1.4621591e-05 5.8589791e-05 -0.00032174703 -438.83805 0 1328777 -438.83805 -438.83805 1.8265809e-08 -6.8488007e-08 1.0165552e-07 2.1629918e-08 -438.83805 0 Loop time of 0.354722 on 1 procs for 817 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 = -438.837800131 -438.83804829 -438.83804829 Force two-norm initial, final = 0.418845 2.45506e-10 Force max component initial, final = 0.338622 1.25154e-10 Final line search alpha, max atom move = 1 1.25154e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27976 | 0.27976 | 0.27976 | 0.0 | 78.87 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 5.24 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 3.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.18 Other | | 0.04162 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1328777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328777 -438.73937 -438.73937 -56.16188 -628.46698 -111.51155 571.49289 -438.73937 0 1328800 -438.74114 -438.74114 0.16177836 6.7937932 -15.206196 8.8977383 -438.74114 0 1328900 -438.74133 -438.74133 -1.2719446 -3.5976213 -4.2921273 4.0739149 -438.74133 0 1329000 -438.74134 -438.74134 4.6422724 7.9739714 1.2342 4.7186457 -438.74134 0 1329100 -438.74134 -438.74134 -0.35219646 0.23191048 -0.74501058 -0.54348929 -438.74134 0 1329200 -438.74135 -438.74135 -0.013931613 0.28087034 -0.41491386 0.09224868 -438.74135 0 1329300 -438.74135 -438.74135 -0.16737887 -0.09158296 -0.39896494 -0.01158872 -438.74135 0 1329400 -438.74135 -438.74135 -0.038393135 -0.041144944 0.00082372388 -0.074858186 -438.74135 0 1329500 -438.74135 -438.74135 -0.046503707 -0.05402544 -0.032620569 -0.052865112 -438.74135 0 1329600 -438.74135 -438.74135 -0.00072394796 2.8681231e-05 0.00033953426 -0.0025400594 -438.74135 0 1329700 -438.74135 -438.74135 -2.3497934e-05 -4.4026205e-05 -0.00035731208 0.00033084448 -438.74135 0 1329800 -438.74135 -438.74135 2.0027481e-05 1.8905147e-05 2.0538216e-05 2.0639081e-05 -438.74135 0 1329900 -438.74135 -438.74135 -6.5677578e-09 -7.612586e-10 1.4558376e-08 -3.3500391e-08 -438.74135 0 1329974 -438.74135 -438.74135 -8.4607983e-09 -1.4114173e-08 -7.5360413e-09 -3.7321804e-09 -438.74135 0 Loop time of 0.569235 on 1 procs for 1197 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 = -438.739371187 -438.741346501 -438.741346501 Force two-norm initial, final = 1.06682 2.70027e-11 Force max component initial, final = 0.773942 1.73917e-11 Final line search alpha, max atom move = 1 1.73917e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43593 | 0.43593 | 0.43593 | 0.0 | 76.58 Neigh | 0.038032 | 0.038032 | 0.038032 | 0.0 | 6.68 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 4.18 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.04 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.19 Other | | 0.07011 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 151 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 : 1329974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329974 -438.65267 -438.65267 -15.305653 -539.68898 -97.988522 591.76055 -438.65267 0 1330000 -438.65439 -438.65439 -20.639462 -113.02394 29.360123 21.745435 -438.65439 0 1330100 -438.65456 -438.65456 4.469173 -0.8666991 6.0137247 8.2604934 -438.65456 0 1330200 -438.65457 -438.65457 -0.077767921 1.9383092 -4.5245393 2.3529263 -438.65457 0 1330300 -438.65458 -438.65458 -0.39790917 0.050281213 -0.5409317 -0.70307704 -438.65458 0 1330400 -438.65458 -438.65458 0.029723165 0.064402218 -0.026657519 0.051424796 -438.65458 0 1330500 -438.65458 -438.65458 0.013757335 -0.014627303 0.016076562 0.039822747 -438.65458 0 1330600 -438.65458 -438.65458 0.0075003447 0.0061490999 0.020564364 -0.0042124298 -438.65458 0 1330649 -438.65458 -438.65458 -0.030212605 -0.029137858 -0.051901889 -0.009598068 -438.65458 0 Loop time of 0.384764 on 1 procs for 675 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 = -438.652671262 -438.654575332 -438.654575332 Force two-norm initial, final = 1.00654 7.70309e-05 Force max component initial, final = 0.728733 6.39102e-05 Final line search alpha, max atom move = 1 6.39102e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27375 | 0.27375 | 0.27375 | 0.0 | 71.15 Neigh | 0.053227 | 0.053227 | 0.053227 | 0.0 | 13.83 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 4.27 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.18 Other | | 0.04052 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 160 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 : 1330649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330649 -438.57989 -438.57989 68.052497 -377.53533 -41.400564 623.09338 -438.57989 0 1330700 -438.58175 -438.58175 -5.4974595 -43.301503 -15.445084 42.254208 -438.58175 0 1330800 -438.58184 -438.58184 -2.893852 -3.1139249 -6.2034923 0.63586135 -438.58184 0 1330900 -438.58184 -438.58184 0.30218766 0.40712312 0.15660127 0.3428386 -438.58184 0 1331000 -438.58184 -438.58184 0.35184899 0.073945906 0.33013998 0.65146108 -438.58184 0 1331100 -438.58184 -438.58184 -0.05243417 0.25039035 -0.080695613 -0.32699725 -438.58184 0 1331200 -438.58184 -438.58184 -0.001235318 0.0022571969 -0.0042558871 -0.0017072638 -438.58184 0 1331300 -438.58184 -438.58184 -2.609074e-05 -2.8936054e-05 1.7760572e-06 -5.1112222e-05 -438.58184 0 1331400 -438.58184 -438.58184 -9.0320462e-09 -4.8317438e-08 3.0095906e-08 -8.8746069e-09 -438.58184 0 1331500 -438.58184 -438.58184 -2.0484165e-08 -6.7132603e-08 2.0144914e-08 -1.4464805e-08 -438.58184 0 1331535 -438.58184 -438.58184 3.0153566e-08 3.0452913e-08 2.5141523e-08 3.4866262e-08 -438.58184 0 Loop time of 0.431441 on 1 procs for 886 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 = -438.579887852 -438.581844896 -438.581844896 Force two-norm initial, final = 0.914954 6.683e-11 Force max component initial, final = 0.767333 4.29243e-11 Final line search alpha, max atom move = 1 4.29243e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34155 | 0.34155 | 0.34155 | 0.0 | 79.17 Neigh | 0.025174 | 0.025174 | 0.025174 | 0.0 | 5.83 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 3.76 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.05 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.18 Other | | 0.04752 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 109 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 : 1331535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331535 -438.52118 -438.52118 112.56752 -251.29432 -7.726714 596.7236 -438.52118 0 1331600 -438.52287 -438.52287 -43.003155 -25.937939 -68.829821 -34.241705 -438.52287 0 1331700 -438.52291 -438.52291 -2.7434557 -4.8009313 -3.129403 -0.30003297 -438.52291 0 1331800 -438.52291 -438.52291 0.20820824 0.21111036 0.10244136 0.31107299 -438.52291 0 1331900 -438.52291 -438.52291 0.020586177 -0.14441356 -0.0014038466 0.20757593 -438.52291 0 1332000 -438.52291 -438.52291 0.013996643 0.019178394 0.081351583 -0.058540048 -438.52291 0 1332100 -438.52291 -438.52291 0.011172897 0.010453442 0.018225744 0.004839504 -438.52291 0 1332200 -438.52291 -438.52291 0.0040263462 0.0053072013 0.0042727063 0.0024991309 -438.52291 0 1332300 -438.52291 -438.52291 -2.7481553e-05 -3.1273679e-05 -3.0112052e-05 -2.1058927e-05 -438.52291 0 1332400 -438.52291 -438.52291 -1.073045e-08 -1.3237699e-08 -8.5094288e-09 -1.0444222e-08 -438.52291 0 1332488 -438.52291 -438.52291 2.290601e-09 1.8993063e-09 3.6040343e-09 1.3684623e-09 -438.52291 0 Loop time of 0.480137 on 1 procs for 953 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 = -438.521181717 -438.522913161 -438.522913161 Force two-norm initial, final = 0.814652 6.12803e-12 Force max component initial, final = 0.73491 4.43881e-12 Final line search alpha, max atom move = 1 4.43881e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37466 | 0.37466 | 0.37466 | 0.0 | 78.03 Neigh | 0.031003 | 0.031003 | 0.031003 | 0.0 | 6.46 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 3.88 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.18 Other | | 0.05479 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1332488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332488 -438.47683 -438.47683 115.66481 -166.30135 1.1448796 512.15089 -438.47683 0 1332500 -438.4778 -438.4778 -20.252293 -15.362959 -9.7710719 -35.622847 -438.4778 0 1332600 -438.47807 -438.47807 -8.6853567 -8.9768241 -7.5334571 -9.5457889 -438.47807 0 1332700 -438.47808 -438.47808 -1.0383735 -3.160915 0.27940001 -0.23360555 -438.47808 0 1332800 -438.47808 -438.47808 0.39760081 0.39501267 0.52343307 0.27435669 -438.47808 0 1332877 -438.47808 -438.47808 0.004177674 0.019408523 0.012161881 -0.019037382 -438.47808 0 Loop time of 0.21752 on 1 procs for 389 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.476826858 -438.478084444 -438.478084444 Force two-norm initial, final = 0.678644 7.30872e-05 Force max component initial, final = 0.630811 2.39119e-05 Final line search alpha, max atom move = 1 2.39119e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15157 | 0.15157 | 0.15157 | 0.0 | 69.68 Neigh | 0.034145 | 0.034145 | 0.034145 | 0.0 | 15.70 Comm | 0.0095539 | 0.0095539 | 0.0095539 | 0.0 | 4.39 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.03 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.16 Other | | 0.02184 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1332877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332877 -438.4467 -438.4467 92.951758 -106.3475 0.77079184 384.43198 -438.4467 0 1332900 -438.44732 -438.44732 -27.931175 -7.6587178 -11.156465 -64.978341 -438.44732 0 1333000 -438.44742 -438.44742 -8.9379339 -10.971319 -5.4857002 -10.356782 -438.44742 0 1333100 -438.44742 -438.44742 -0.83333035 -1.6180259 0.0069102738 -0.8888754 -438.44742 0 1333200 -438.44743 -438.44743 -0.0068774778 0.013678379 0.086614125 -0.12092494 -438.44743 0 1333300 -438.44743 -438.44743 -0.1688053 -0.13666573 -0.18141287 -0.1883373 -438.44743 0 1333400 -438.44743 -438.44743 -0.00075711553 -0.0029100953 0.0014820864 -0.00084333766 -438.44743 0 1333500 -438.44743 -438.44743 8.9179434e-06 1.4564799e-05 3.4487526e-06 8.7402785e-06 -438.44743 0 1333600 -438.44743 -438.44743 -3.9767322e-07 -1.2323139e-06 -1.0746638e-06 1.1139581e-06 -438.44743 0 1333636 -438.44743 -438.44743 1.0919943e-07 5.7032882e-08 7.0525243e-08 2.0004018e-07 -438.44743 0 Loop time of 0.366611 on 1 procs for 759 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 = -438.446703616 -438.447426508 -438.447426508 Force two-norm initial, final = 0.503487 3.0534e-10 Force max component initial, final = 0.473544 2.46383e-10 Final line search alpha, max atom move = 1 2.46383e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28118 | 0.28118 | 0.28118 | 0.0 | 76.70 Neigh | 0.026913 | 0.026913 | 0.026913 | 0.0 | 7.34 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 4.08 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.05 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.18 Other | | 0.04273 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1333636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333636 -438.42957 -438.42957 51.970982 -67.050302 -4.573844 227.53709 -438.42957 0 1333700 -438.42984 -438.42984 3.150038 -6.2328367 5.0080953 10.674855 -438.42984 0 1333800 -438.42984 -438.42984 -1.7820691 0.9927636 -2.2074554 -4.1315155 -438.42984 0 1333900 -438.42984 -438.42984 -0.99323319 -2.8347846 0.82426339 -0.96917834 -438.42984 0 1334000 -438.42984 -438.42984 0.12527117 0.098370178 0.16550804 0.1119353 -438.42984 0 1334100 -438.42985 -438.42985 -0.031823687 -0.047103771 -0.018592644 -0.029774646 -438.42985 0 1334200 -438.42985 -438.42985 -0.00024123657 0.00052852855 0.00061080186 -0.0018630401 -438.42985 0 1334300 -438.42985 -438.42985 -4.7695994e-06 3.0013416e-06 -1.0457088e-05 -6.8530516e-06 -438.42985 0 1334400 -438.42985 -438.42985 -5.3510873e-08 -4.683982e-08 -7.5375453e-08 -3.8317345e-08 -438.42985 0 1334500 -438.42985 -438.42985 1.3191293e-08 3.7640736e-08 -1.2667985e-08 1.4601128e-08 -438.42985 0 1334563 -438.42985 -438.42985 3.7532245e-09 3.0165104e-09 4.7770295e-09 3.4661336e-09 -438.42985 0 Loop time of 0.443085 on 1 procs for 927 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 = -438.429571341 -438.429845002 -438.429845002 Force two-norm initial, final = 0.300043 8.71906e-12 Force max component initial, final = 0.2803 5.88497e-12 Final line search alpha, max atom move = 1 5.88497e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35469 | 0.35469 | 0.35469 | 0.0 | 80.05 Neigh | 0.015295 | 0.015295 | 0.015295 | 0.0 | 3.45 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 3.92 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.05 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.20 Other | | 0.05465 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 60 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 : 1334563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334563 -438.42374 -438.42374 16.153644 -25.950099 -3.6778685 78.0889 -438.42374 0 1334600 -438.42379 -438.42379 -0.98590198 -3.3544621 0.15187788 0.24487826 -438.42379 0 1334700 -438.4238 -438.4238 -0.97209684 -1.7411465 -2.0528356 0.87769153 -438.4238 0 1334800 -438.4238 -438.4238 -0.8940618 -1.0699018 0.21160908 -1.8238927 -438.4238 0 1334900 -438.4238 -438.4238 0.17238687 -0.0018776161 0.27401387 0.24502434 -438.4238 0 1335000 -438.4238 -438.4238 0.0019076839 -0.0079552937 0.0092873908 0.0043909547 -438.4238 0 1335051 -438.4238 -438.4238 -0.0010840156 0.002837437 -0.001983281 -0.0041062029 -438.4238 0 Loop time of 0.242963 on 1 procs for 488 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.423743517 -438.423797287 -438.423797287 Force two-norm initial, final = 0.105847 9.66527e-06 Force max component initial, final = 0.0962006 5.05845e-06 Final line search alpha, max atom move = 1 5.05845e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19596 | 0.19596 | 0.19596 | 0.0 | 80.66 Neigh | 0.0087488 | 0.0087488 | 0.0087488 | 0.0 | 3.60 Comm | 0.0091081 | 0.0091081 | 0.0091081 | 0.0 | 3.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.18 Other | | 0.02862 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1335051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335051 -438.4285 -438.4285 -11.776855 21.019696 3.2444595 -59.59472 -438.4285 0 1335100 -438.42853 -438.42853 0.87226361 2.4749538 0.91163588 -0.76979889 -438.42853 0 1335200 -438.42854 -438.42854 -4.9969117 1.0821891 -9.6670433 -6.4058809 -438.42854 0 1335300 -438.42854 -438.42854 -0.98011076 -1.1435709 -1.0658568 -0.73090453 -438.42854 0 1335400 -438.42854 -438.42854 -0.0067979967 -0.0042785236 -0.0013688808 -0.014746586 -438.42854 0 1335500 -438.42854 -438.42854 0.00065666063 0.00024393376 0.00087222092 0.00085382723 -438.42854 0 1335600 -438.42854 -438.42854 9.6231777e-07 1.6993015e-06 2.1739589e-06 -9.8630704e-07 -438.42854 0 1335700 -438.42854 -438.42854 6.0048551e-08 -7.0648859e-08 8.0929895e-08 1.6986462e-07 -438.42854 0 1335800 -438.42854 -438.42854 1.5106673e-08 1.0842175e-08 1.8745712e-08 1.5732133e-08 -438.42854 0 1335900 -438.42854 -438.42854 -1.4476212e-09 -2.2097454e-09 -2.2388034e-09 1.0568532e-10 -438.42854 0 1335951 -438.42854 -438.42854 -6.6746377e-10 2.0625539e-09 -9.9655861e-10 -3.0683866e-09 -438.42854 0 Loop time of 0.396597 on 1 procs for 900 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 = -438.428497379 -438.428537807 -438.428537807 Force two-norm initial, final = 0.0820509 4.80345e-12 Force max component initial, final = 0.0734178 3.78018e-12 Final line search alpha, max atom move = 1 3.78018e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32328 | 0.32328 | 0.32328 | 0.0 | 81.51 Neigh | 0.0088408 | 0.0088408 | 0.0088408 | 0.0 | 2.23 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 3.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.18 Other | | 0.04854 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1335951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335951 -438.44444 -438.44444 -43.279602 64.241598 6.6172244 -200.69763 -438.44444 0 1336000 -438.44466 -438.44466 -2.1112967 -1.6187009 -5.8987985 1.1836092 -438.44466 0 1336100 -438.44467 -438.44467 0.65887883 0.026978414 0.40813984 1.5415182 -438.44467 0 1336200 -438.44467 -438.44467 0.34554672 0.47025078 0.27164519 0.29474419 -438.44467 0 1336300 -438.44467 -438.44467 -0.052139744 -0.18551112 0.065612889 -0.036521002 -438.44467 0 1336400 -438.44467 -438.44467 -0.066921125 -0.012315227 -0.087016823 -0.10143132 -438.44467 0 1336420 -438.44467 -438.44467 -0.055889704 -0.15983914 -0.029722912 0.021892935 -438.44467 0 Loop time of 0.255711 on 1 procs for 469 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 = -438.444444588 -438.444670909 -438.444670909 Force two-norm initial, final = 0.26653 0.000209449 Force max component initial, final = 0.247247 0.000196892 Final line search alpha, max atom move = 1 0.000196892 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19065 | 0.19065 | 0.19065 | 0.0 | 74.56 Neigh | 0.025246 | 0.025246 | 0.025246 | 0.0 | 9.87 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 4.10 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.05 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.18 Other | | 0.02877 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1336420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336420 -438.47306 -438.47306 -80.868554 102.20049 3.2316044 -348.03776 -438.47306 0 1336500 -438.47366 -438.47366 1.8381796 3.7126707 3.857871 -2.0560028 -438.47366 0 1336600 -438.47369 -438.47369 -0.85091594 -0.15474776 -1.4165095 -0.98149058 -438.47369 0 1336700 -438.47369 -438.47369 -0.054642454 -0.019808683 -0.0044766785 -0.139642 -438.47369 0 1336800 -438.47369 -438.47369 0.0012504023 -0.013892636 0.0099569864 0.0076868567 -438.47369 0 1336900 -438.47369 -438.47369 -0.042749547 -0.050140563 -0.028923299 -0.049184779 -438.47369 0 1337000 -438.47369 -438.47369 -0.018494422 -0.018187262 0.0049618643 -0.042257868 -438.47369 0 1337100 -438.47369 -438.47369 -0.039430779 -0.040431064 -0.046509443 -0.031351829 -438.47369 0 1337200 -438.47369 -438.47369 0.0025163341 0.0022955098 0.0032563353 0.0019971572 -438.47369 0 1337300 -438.47369 -438.47369 4.9741585e-08 5.8550924e-07 -8.2229452e-08 -3.5405503e-07 -438.47369 0 1337400 -438.47369 -438.47369 -1.7593419e-08 -2.3201692e-08 -2.1676471e-08 -7.9020939e-09 -438.47369 0 1337406 -438.47369 -438.47369 -5.9056808e-09 -1.0833011e-08 -4.0334439e-09 -2.8505871e-09 -438.47369 0 Loop time of 0.484593 on 1 procs for 986 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 = -438.473057592 -438.473689307 -438.473689307 Force two-norm initial, final = 0.457631 2.37846e-11 Force max component initial, final = 0.428746 1.33427e-11 Final line search alpha, max atom move = 1 1.33427e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37526 | 0.37526 | 0.37526 | 0.0 | 77.44 Neigh | 0.034487 | 0.034487 | 0.034487 | 0.0 | 7.12 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 4.03 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.18 Other | | 0.05424 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 134 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 : 1337406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337406 -438.51569 -438.51569 -101.87845 158.41629 3.7983669 -467.85 -438.51569 0 1337500 -438.51679 -438.51679 0.57227658 -1.6971278 -5.0524608 8.4664183 -438.51679 0 1337600 -438.51682 -438.51682 0.2668566 0.73643005 -0.72264884 0.78678858 -438.51682 0 1337700 -438.51682 -438.51682 0.40386494 -1.0418565 0.59895303 1.6544984 -438.51682 0 1337800 -438.51682 -438.51682 0.069807694 0.059556491 0.045361888 0.1045047 -438.51682 0 1337900 -438.51682 -438.51682 0.012434363 0.0099331031 -0.016235181 0.043605167 -438.51682 0 1338000 -438.51682 -438.51682 0.12099315 0.16232523 0.03157582 0.16907841 -438.51682 0 1338100 -438.51682 -438.51682 0.016341464 0.055086611 -0.018828023 0.012765803 -438.51682 0 1338200 -438.51682 -438.51682 4.393973e-05 0.00013810357 0.000373068 -0.00037935238 -438.51682 0 1338300 -438.51682 -438.51682 3.1360626e-07 1.1612798e-06 8.3806701e-07 -1.0585281e-06 -438.51682 0 1338400 -438.51682 -438.51682 3.2502118e-07 2.1192428e-07 4.200099e-07 3.4312936e-07 -438.51682 0 1338500 -438.51682 -438.51682 1.7373249e-09 2.7940329e-10 1.6135588e-09 3.3190127e-09 -438.51682 0 1338510 -438.51682 -438.51682 3.8408105e-09 6.4057708e-09 1.4881008e-09 3.6285598e-09 -438.51682 0 Loop time of 0.531524 on 1 procs for 1104 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 = -438.515688071 -438.516816754 -438.516816754 Force two-norm initial, final = 0.622136 9.95404e-12 Force max component initial, final = 0.576304 7.88861e-12 Final line search alpha, max atom move = 1 7.88861e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42355 | 0.42355 | 0.42355 | 0.0 | 79.69 Neigh | 0.024732 | 0.024732 | 0.024732 | 0.0 | 4.65 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 3.84 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.05 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.18 Other | | 0.06164 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1338510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338510 -438.57254 -438.57254 -97.29974 240.08964 12.748328 -544.73719 -438.57254 0 1338600 -438.57409 -438.57409 -1.7907151 -1.9701413 0.38110801 -3.7831118 -438.57409 0 1338700 -438.57411 -438.57411 1.6776184 1.637521 1.3778637 2.0174706 -438.57411 0 1338800 -438.57411 -438.57411 2.0214676 2.3142791 2.9982753 0.75184854 -438.57411 0 1338900 -438.57411 -438.57411 -0.040817724 -0.0018781158 -0.089906249 -0.030668807 -438.57411 0 1339000 -438.57411 -438.57411 -0.049767908 -0.032524255 -0.098583897 -0.018195572 -438.57411 0 1339100 -438.57411 -438.57411 -0.016246457 -0.013408641 -0.030645079 -0.004685652 -438.57411 0 1339200 -438.57411 -438.57411 -0.010446103 -0.0082957977 -0.019270898 -0.003771613 -438.57411 0 1339300 -438.57411 -438.57411 -0.00028887613 -0.00036446285 -0.00028771793 -0.00021444763 -438.57411 0 1339400 -438.57411 -438.57411 -0.00010830385 -0.00011174328 -5.7973448e-05 -0.00015519481 -438.57411 0 1339453 -438.57411 -438.57411 1.832352e-05 2.5250764e-05 1.1865749e-05 1.7854047e-05 -438.57411 0 Loop time of 0.428915 on 1 procs for 943 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 = -438.57253917 -438.574112052 -438.574112052 Force two-norm initial, final = 0.748436 4.10805e-08 Force max component initial, final = 0.670955 3.10904e-08 Final line search alpha, max atom move = 1 3.10904e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32562 | 0.32562 | 0.32562 | 0.0 | 75.92 Neigh | 0.03653 | 0.03653 | 0.03653 | 0.0 | 8.52 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 4.07 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.17 Other | | 0.04841 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 154 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 : 1339453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339453 -438.64344 -438.64344 -53.806412 364.38042 40.187075 -565.98674 -438.64344 0 1339500 -438.64508 -438.64508 0.48814026 1.5213306 14.782221 -14.839131 -438.64508 0 1339600 -438.6452 -438.6452 -1.7073097 -4.8046052 -3.7289474 3.4116234 -438.6452 0 1339700 -438.64523 -438.64523 -0.74750744 2.2783224 -2.6085851 -1.9122596 -438.64523 0 1339800 -438.64523 -438.64523 -0.1085625 -0.20064647 -0.11228736 -0.012753655 -438.64523 0 1339900 -438.64523 -438.64523 -0.038646661 -0.018582529 -0.050447173 -0.04691028 -438.64523 0 1340000 -438.64523 -438.64523 -0.0012358658 -0.001960236 -0.0014769506 -0.00027041081 -438.64523 0 1340100 -438.64523 -438.64523 -0.0020242744 -0.0018224347 -0.0027927722 -0.0014576164 -438.64523 0 1340200 -438.64523 -438.64523 0.00031163018 0.0016881683 0.0013325729 -0.0020858506 -438.64523 0 1340300 -438.64523 -438.64523 3.8387449e-09 5.1151952e-07 -6.0732994e-07 1.0732666e-07 -438.64523 0 1340400 -438.64523 -438.64523 1.2799004e-08 1.3403076e-08 1.1953134e-08 1.3040803e-08 -438.64523 0 1340500 -438.64523 -438.64523 -8.8442927e-10 -2.7917764e-09 -2.1656195e-09 2.304108e-09 -438.64523 0 1340512 -438.64523 -438.64523 8.8592731e-10 -9.4840612e-10 2.7753083e-09 8.3087974e-10 -438.64523 0 Loop time of 0.509488 on 1 procs for 1059 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 = -438.643439704 -438.645228031 -438.645228031 Force two-norm initial, final = 0.844454 3.93235e-12 Force max component initial, final = 0.697063 3.41804e-12 Final line search alpha, max atom move = 1 3.41804e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38939 | 0.38939 | 0.38939 | 0.0 | 76.43 Neigh | 0.035154 | 0.035154 | 0.035154 | 0.0 | 6.90 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.96 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.05 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.18 Other | | 0.06358 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1340512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340512 -438.72866 -438.72866 24.647031 519.68448 91.082131 -536.82552 -438.72866 0 1340600 -438.73036 -438.73036 -25.676831 8.0110152 -26.690659 -58.350849 -438.73036 0 1340700 -438.73039 -438.73039 -1.7100603 -1.4242766 -2.3586319 -1.3472722 -438.73039 0 1340800 -438.7304 -438.7304 -0.47600163 0.54150117 -1.0176593 -0.95184675 -438.7304 0 1340900 -438.73041 -438.73041 0.59003547 0.41559352 0.69964555 0.65486735 -438.73041 0 1341000 -438.73041 -438.73041 0.023786716 -0.017410838 0.044299016 0.044471971 -438.73041 0 1341100 -438.73041 -438.73041 0.012437343 0.018970125 0.00084515039 0.017496754 -438.73041 0 1341200 -438.73041 -438.73041 0.0087496484 0.0055338484 0.013722351 0.0069927458 -438.73041 0 1341300 -438.73041 -438.73041 7.5680469e-05 5.2088342e-05 5.1563539e-07 0.00017443743 -438.73041 0 1341400 -438.73041 -438.73041 3.0402656e-07 1.5041565e-06 1.2546928e-06 -1.8467696e-06 -438.73041 0 1341500 -438.73041 -438.73041 6.1335358e-07 6.010328e-07 6.7345799e-07 5.6556994e-07 -438.73041 0 1341600 -438.73041 -438.73041 1.5517198e-08 1.4298159e-08 -3.3980154e-09 3.5651452e-08 -438.73041 0 1341700 -438.73041 -438.73041 -1.9020082e-09 1.1530928e-08 -9.8159442e-09 -7.4210089e-09 -438.73041 0 1341796 -438.73041 -438.73041 -8.424021e-10 -9.361168e-10 -1.0114923e-09 -5.7959717e-10 -438.73041 0 Loop time of 0.58989 on 1 procs for 1284 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 = -438.728663554 -438.730405196 -438.730405196 Force two-norm initial, final = 0.937755 2.35218e-12 Force max component initial, final = 0.661099 1.24574e-12 Final line search alpha, max atom move = 1 1.24574e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45675 | 0.45675 | 0.45675 | 0.0 | 77.43 Neigh | 0.033012 | 0.033012 | 0.033012 | 0.0 | 5.60 Comm | 0.025039 | 0.025039 | 0.025039 | 0.0 | 4.24 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.05 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.19 Other | | 0.07362 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1341796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341796 -438.8247 -438.8247 55.476113 595.72606 104.33117 -533.62889 -438.8247 0 1341800 -438.82521 -438.82521 260.02145 198.34812 316.00137 265.71488 -438.82521 0 1341900 -438.82654 -438.82654 -10.466688 -12.568582 -11.52454 -7.3069429 -438.82654 0 1342000 -438.82655 -438.82655 1.1575555 0.36719115 3.3611386 -0.25566312 -438.82655 0 1342100 -438.82655 -438.82655 -0.48653453 -0.01383655 -1.2959799 -0.14978712 -438.82655 0 1342200 -438.82655 -438.82655 0.0073445974 -0.17179041 0.35744058 -0.16361638 -438.82655 0 1342283 -438.82655 -438.82655 0.002226757 0.0020687889 -0.0077357796 0.012347262 -438.82655 0 Loop time of 0.225793 on 1 procs for 487 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 = -438.824703217 -438.826553487 -438.826553487 Force two-norm initial, final = 1.00325 3.49682e-05 Force max component initial, final = 0.733617 1.52126e-05 Final line search alpha, max atom move = 1 1.52126e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16808 | 0.16808 | 0.16808 | 0.0 | 74.44 Neigh | 0.021592 | 0.021592 | 0.021592 | 0.0 | 9.56 Comm | 0.0098565 | 0.0098565 | 0.0098565 | 0.0 | 4.37 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.06 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.18 Other | | 0.02571 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1342283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342283 -438.91861 -438.91861 2.8914581 532.03386 52.227149 -575.58664 -438.91861 0 1342300 -438.92032 -438.92032 -29.667673 -30.112032 -38.611852 -20.279135 -438.92032 0 1342400 -438.9208 -438.9208 1.8097224 12.567195 21.531441 -28.669469 -438.9208 0 1342500 -438.92082 -438.92082 7.0613298 12.366093 10.257023 -1.4391259 -438.92082 0 1342600 -438.92082 -438.92082 0.069042137 -0.86860628 0.65328601 0.42244668 -438.92082 0 1342700 -438.92082 -438.92082 0.069276647 0.19627065 -0.034568021 0.04612731 -438.92082 0 1342800 -438.92082 -438.92082 0.12017508 0.049024409 0.1505549 0.16094594 -438.92082 0 1342900 -438.92082 -438.92082 0.05846727 -0.010999598 0.15797875 0.028422658 -438.92082 0 1343000 -438.92082 -438.92082 -0.0092755618 0.016437563 -0.02912634 -0.015137909 -438.92082 0 1343100 -438.92082 -438.92082 -0.0039555345 -0.0059476092 -0.00046827447 -0.00545072 -438.92082 0 1343132 -438.92082 -438.92082 -9.7770493e-05 6.6729002e-05 -9.8944631e-05 -0.00026109585 -438.92082 0 Loop time of 0.392318 on 1 procs for 849 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 = -438.918611578 -438.920818012 -438.920818012 Force two-norm initial, final = 0.98011 4.33716e-07 Force max component initial, final = 0.708819 3.21687e-07 Final line search alpha, max atom move = 1 3.21687e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29591 | 0.29591 | 0.29591 | 0.0 | 75.43 Neigh | 0.03348 | 0.03348 | 0.03348 | 0.0 | 8.53 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 4.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.05 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.19 Other | | 0.04563 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1343132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343132 -438.99185 -438.99185 23.569703 544.48163 35.965237 -509.73776 -438.99185 0 1343200 -438.99366 -438.99366 7.7117023 8.8411504 6.2486094 8.045347 -438.99366 0 1343300 -438.99372 -438.99372 8.6121374 13.717274 0.28159143 11.837547 -438.99372 0 1343400 -438.99373 -438.99373 -1.6146062 1.5759013 -2.0588543 -4.3608655 -438.99373 0 1343500 -438.99373 -438.99373 0.28849039 0.13835052 0.39618812 0.33093253 -438.99373 0 1343600 -438.99373 -438.99373 0.16475477 0.054739047 0.22371474 0.21581052 -438.99373 0 1343700 -438.99373 -438.99373 0.031504549 -0.015455137 0.10792914 0.0020396428 -438.99373 0 1343800 -438.99373 -438.99373 0.035199421 0.068797183 0.022352848 0.014448233 -438.99373 0 1343900 -438.99373 -438.99373 0.05161993 0.057949491 0.05456519 0.042345108 -438.99373 0 1343997 -438.99373 -438.99373 -3.0023441e-05 -3.2894518e-05 -2.4383439e-05 -3.2792366e-05 -438.99373 0 Loop time of 0.415088 on 1 procs for 865 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 = -438.99184536 -438.993727008 -438.993727008 Force two-norm initial, final = 0.930273 7.97679e-08 Force max component initial, final = 0.670508 4.04825e-08 Final line search alpha, max atom move = 1 4.04825e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31567 | 0.31567 | 0.31567 | 0.0 | 76.05 Neigh | 0.029117 | 0.029117 | 0.029117 | 0.0 | 7.01 Comm | 0.017646 | 0.017646 | 0.017646 | 0.0 | 4.25 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.19 Other | | 0.05173 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1343997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343997 -439.03576 -439.03576 59.530847 457.57716 105.96368 -384.94831 -439.03576 0 1344000 -439.03602 -439.03602 62.633178 64.568362 79.878797 43.452374 -439.03602 0 1344100 -439.03688 -439.03688 2.4069145 7.6898064 6.3183471 -6.78741 -439.03688 0 1344200 -439.03691 -439.03691 -0.90215227 -3.2050804 0.64217867 -0.14355508 -439.03691 0 1344300 -439.03691 -439.03691 -1.1457958 -3.887651 0.70915599 -0.25889238 -439.03691 0 1344400 -439.03691 -439.03691 -0.32785902 -0.5895849 -0.062758396 -0.33123376 -439.03691 0 1344500 -439.03691 -439.03691 -0.0068999075 -0.01585691 0.00055572607 -0.0053985383 -439.03691 0 1344600 -439.03691 -439.03691 -0.033498543 -0.051143973 -0.021096887 -0.02825477 -439.03691 0 1344700 -439.03691 -439.03691 -4.4115558e-05 3.7080094e-05 -0.00087729006 0.00070786329 -439.03691 0 1344800 -439.03691 -439.03691 -2.1522031e-06 -2.5630143e-06 -2.0246044e-06 -1.8689907e-06 -439.03691 0 1344895 -439.03691 -439.03691 2.7381414e-08 -3.2695464e-08 5.0058442e-08 6.4781265e-08 -439.03691 0 Loop time of 0.413473 on 1 procs for 898 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 = -439.035763364 -439.036905913 -439.036905913 Force two-norm initial, final = 0.754608 1.56336e-10 Force max component initial, final = 0.563495 7.98104e-11 Final line search alpha, max atom move = 1 7.98104e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32237 | 0.32237 | 0.32237 | 0.0 | 77.97 Neigh | 0.024862 | 0.024862 | 0.024862 | 0.0 | 6.01 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 3.99 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.04 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.19 Other | | 0.0488 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1344895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344895 -439.06423 -439.06423 -57.610241 -6.2184139 210.09083 -376.70314 -439.06423 0 1344900 -439.06439 -439.06439 -96.087163 -36.391247 -24.354103 -227.51614 -439.06439 0 1345000 -439.06556 -439.06556 7.4067493 10.547294 -0.86325155 12.536205 -439.06556 0 1345100 -439.06559 -439.06559 0.10030026 0.64380141 0.13705422 -0.47995484 -439.06559 0 1345200 -439.06559 -439.06559 2.0549649 2.5329527 2.1081596 1.5237822 -439.06559 0 1345300 -439.06559 -439.06559 -0.028628957 -0.028402107 -0.018094708 -0.039390057 -439.06559 0 1345372 -439.06559 -439.06559 -0.015417333 -0.0013183098 -0.010197604 -0.034736084 -439.06559 0 Loop time of 0.259837 on 1 procs for 477 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 = -439.0642344 -439.065587577 -439.065587577 Force two-norm initial, final = 0.541393 6.57371e-05 Force max component initial, final = 0.46391 4.27874e-05 Final line search alpha, max atom move = 1 4.27874e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19047 | 0.19047 | 0.19047 | 0.0 | 73.30 Neigh | 0.028863 | 0.028863 | 0.028863 | 0.0 | 11.11 Comm | 0.010963 | 0.010963 | 0.010963 | 0.0 | 4.22 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.06 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.16 Other | | 0.02899 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1345372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345372 -439.09547 -439.09547 -264.24727 -619.90507 277.77854 -450.61529 -439.09547 0 1345400 -439.0974 -439.0974 -20.776031 -15.443313 -10.407567 -36.477212 -439.0974 0 1345500 -439.09783 -439.09783 -4.4309135 -5.6122236 -2.8624408 -4.818076 -439.09783 0 1345600 -439.09784 -439.09784 -0.7983915 0.16990154 -0.96604808 -1.599028 -439.09784 0 1345700 -439.09784 -439.09784 0.48356613 0.71464798 0.37362742 0.36242297 -439.09784 0 1345800 -439.09784 -439.09784 0.022528301 0.048416147 0.04548605 -0.026317294 -439.09784 0 1345900 -439.09784 -439.09784 0.002920255 0.0077281847 0.00013123111 0.00090134907 -439.09784 0 1346000 -439.09784 -439.09784 0.00080319575 0.0007719224 -0.00018605156 0.0018237164 -439.09784 0 1346100 -439.09784 -439.09784 -1.6558483e-05 -1.8800349e-05 -1.8506754e-05 -1.2368345e-05 -439.09784 0 1346200 -439.09784 -439.09784 4.4274173e-07 5.7503679e-07 4.4155881e-07 3.1162958e-07 -439.09784 0 1346300 -439.09784 -439.09784 8.081471e-11 -2.6229482e-09 -3.7693517e-10 3.2423275e-09 -439.09784 0 1346319 -439.09784 -439.09784 -1.2315794e-09 -1.0575279e-09 -1.0912356e-09 -1.5459747e-09 -439.09784 0 Loop time of 0.450969 on 1 procs for 947 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 = -439.095467133 -439.097840106 -439.097840106 Force two-norm initial, final = 1.01243 2.85603e-12 Force max component initial, final = 0.763346 1.9037e-12 Final line search alpha, max atom move = 1 1.9037e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34579 | 0.34579 | 0.34579 | 0.0 | 76.68 Neigh | 0.032821 | 0.032821 | 0.032821 | 0.0 | 7.28 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 4.17 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.05 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.18 Other | | 0.05249 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1346319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346319 -439.12673 -439.12673 -295.10244 -884.36798 320.27115 -321.2105 -439.12673 0 1346400 -439.12851 -439.12851 -7.1585689 2.676707 -4.2248506 -19.927563 -439.12851 0 1346500 -439.12855 -439.12855 0.88285905 0.65110793 3.2203189 -1.2228497 -439.12855 0 1346600 -439.12856 -439.12856 -1.2342114 -1.1955135 -0.27250081 -2.23462 -439.12856 0 1346700 -439.12856 -439.12856 -0.00889979 -0.04429779 0.097948016 -0.080349597 -439.12856 0 1346800 -439.12856 -439.12856 -0.11772455 -0.083691394 -0.114651 -0.15483126 -439.12856 0 1346900 -439.12856 -439.12856 -0.03812631 -0.00048851809 -0.15799469 0.044104277 -439.12856 0 1347000 -439.12856 -439.12856 -0.0051881416 0.00063684526 0.014017843 -0.030219113 -439.12856 0 1347100 -439.12856 -439.12856 -0.0062725804 0.017408697 -0.025314974 -0.010911464 -439.12856 0 1347200 -439.12856 -439.12856 -0.0010419449 -0.0010397569 -0.0011429236 -0.00094315436 -439.12856 0 1347300 -439.12856 -439.12856 -5.7508258e-06 -1.1817417e-05 -7.1055954e-06 1.6705348e-06 -439.12856 0 1347400 -439.12856 -439.12856 -4.8950379e-08 -3.1857063e-07 -3.3298115e-07 5.0470064e-07 -439.12856 0 1347500 -439.12856 -439.12856 2.4221952e-09 2.2221805e-08 2.0272153e-08 -3.5227372e-08 -439.12856 0 1347600 -439.12856 -439.12856 3.4080636e-10 2.7366874e-10 4.4922625e-10 2.995241e-10 -439.12856 0 1347639 -439.12856 -439.12856 -5.116797e-10 -9.740275e-11 -7.3390249e-10 -7.0373385e-10 -439.12856 0 Loop time of 0.608528 on 1 procs for 1320 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 = -439.126729993 -439.128558161 -439.128558161 Force two-norm initial, final = 1.22796 1.66893e-12 Force max component initial, final = 1.08875 9.02669e-13 Final line search alpha, max atom move = 1 9.02669e-13 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47115 | 0.47115 | 0.47115 | 0.0 | 77.42 Neigh | 0.035755 | 0.035755 | 0.035755 | 0.0 | 5.88 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 4.22 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.05 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.19 Other | | 0.07448 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 133 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 : 1347639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347639 -439.14064 -439.14064 -119.01235 -743.64515 377.94796 8.6601175 -439.14064 0 1347700 -439.14168 -439.14168 -41.544274 -33.677831 -31.78827 -59.166722 -439.14168 0 1347800 -439.14169 -439.14169 -1.3145946 -2.6795375 1.1944222 -2.4586686 -439.14169 0 1347900 -439.1417 -439.1417 0.4694267 0.35288091 0.89806748 0.1573317 -439.1417 0 1348000 -439.1417 -439.1417 -1.0393383 -1.1931928 -1.2627366 -0.6620856 -439.1417 0 1348100 -439.1417 -439.1417 -0.010324408 -0.070493545 -0.0081524651 0.047672787 -439.1417 0 1348190 -439.1417 -439.1417 -2.4463372e-05 -5.2311476e-05 -1.3778984e-05 -7.2996573e-06 -439.1417 0 Loop time of 0.292471 on 1 procs for 551 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 = -439.140638246 -439.14170266 -439.14170266 Force two-norm initial, final = 1.02998 1.39682e-07 Force max component initial, final = 0.915318 6.44402e-08 Final line search alpha, max atom move = 1 6.44402e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21628 | 0.21628 | 0.21628 | 0.0 | 73.95 Neigh | 0.028004 | 0.028004 | 0.028004 | 0.0 | 9.58 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 4.36 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.18 Other | | 0.03478 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1348190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348190 -439.12931 -439.12931 169.08897 -358.61729 475.79882 390.08539 -439.12931 0 1348200 -439.13092 -439.13092 -69.383507 -103.75827 -90.9775 -13.414754 -439.13092 0 1348300 -439.13127 -439.13127 -23.807429 -18.675976 -6.0994557 -46.646854 -439.13127 0 1348400 -439.13129 -439.13129 -1.8460285 -3.230504 -2.9886108 0.68102921 -439.13129 0 1348500 -439.1313 -439.1313 2.3899681 1.8877987 0.8969744 4.3851312 -439.1313 0 1348600 -439.1313 -439.1313 -0.0008572459 -8.4299545e-05 0.0060385832 -0.0085260214 -439.1313 0 1348700 -439.1313 -439.1313 0.0003145363 0.00074596592 -7.1027934e-05 0.00026867092 -439.1313 0 1348735 -439.1313 -439.1313 -0.0034118839 -0.0011463646 -0.0057580649 -0.0033312222 -439.1313 0 Loop time of 0.297372 on 1 procs for 545 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 = -439.129311227 -439.131299 -439.131299 Force two-norm initial, final = 0.88975 8.72586e-06 Force max component initial, final = 0.585606 7.08365e-06 Final line search alpha, max atom move = 1 7.08365e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20786 | 0.20786 | 0.20786 | 0.0 | 69.90 Neigh | 0.043843 | 0.043843 | 0.043843 | 0.0 | 14.74 Comm | 0.01379 | 0.01379 | 0.01379 | 0.0 | 4.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.17 Other | | 0.03127 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 178 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 : 1348735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348735 -439.0984 -439.0984 429.11556 24.126684 575.63253 687.58745 -439.0984 0 1348800 -439.10229 -439.10229 4.5274838 4.6369849 8.9200786 0.02538804 -439.10229 0 1348900 -439.10245 -439.10245 -5.2593121 -5.0275077 -14.199227 3.4487983 -439.10245 0 1349000 -439.10245 -439.10245 1.1885664 -0.21968838 1.4533074 2.3320802 -439.10245 0 1349100 -439.10245 -439.10245 -0.060356668 -0.03446839 0.30996354 -0.45656516 -439.10245 0 1349200 -439.10245 -439.10245 -0.082741812 -0.051607967 -0.054937341 -0.14168013 -439.10245 0 1349239 -439.10245 -439.10245 0.069839052 0.0087780025 0.10885412 0.091885037 -439.10245 0 Loop time of 0.436245 on 1 procs for 504 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 = -439.098402588 -439.102454841 -439.102454841 Force two-norm initial, final = 1.12922 0.000182064 Force max component initial, final = 0.846391 0.000133971 Final line search alpha, max atom move = 1 0.000133971 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32655 | 0.32655 | 0.32655 | 0.0 | 74.85 Neigh | 0.053754 | 0.053754 | 0.053754 | 0.0 | 12.32 Comm | 0.012193 | 0.012193 | 0.012193 | 0.0 | 2.79 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.11 Other | | 0.04318 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1349239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349239 -439.0565 -439.0565 504.44114 191.49735 538.20283 783.62324 -439.0565 0 1349300 -439.06097 -439.06097 -16.728504 5.5346631 -32.393738 -23.326438 -439.06097 0 1349400 -439.06115 -439.06115 0.97655971 3.6119742 3.942599 -4.6248941 -439.06115 0 1349500 -439.06116 -439.06116 -0.46942005 -1.1528604 -1.1203476 0.86494784 -439.06116 0 1349600 -439.06116 -439.06116 -0.33186504 0.17616317 -1.0160352 -0.15572312 -439.06116 0 1349700 -439.06116 -439.06116 -0.53027952 -0.19732515 -0.22022734 -1.1732861 -439.06116 0 1349800 -439.06116 -439.06116 -0.083718584 -0.1301525 -0.094340005 -0.026663248 -439.06116 0 1349900 -439.06116 -439.06116 -0.11770679 -0.17237598 -0.18409651 0.0033521335 -439.06116 0 1349971 -439.06116 -439.06116 -0.0023893059 -0.0087287584 0.0012719784 0.00028886238 -439.06116 0 Loop time of 0.781222 on 1 procs for 732 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.056498578 -439.061159293 -439.061159293 Force two-norm initial, final = 1.22086 3.53097e-05 Force max component initial, final = 0.9649 1.23253e-05 Final line search alpha, max atom move = 1 1.23253e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54364 | 0.54364 | 0.54364 | 0.0 | 69.59 Neigh | 0.085794 | 0.085794 | 0.085794 | 0.0 | 10.98 Comm | 0.050316 | 0.050316 | 0.050316 | 0.0 | 6.44 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.09 Other | | 0.1006 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1349971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349971 -439.00811 -439.00811 308.40087 32.262003 287.60894 605.33165 -439.00811 0 1350000 -439.01064 -439.01064 -11.454069 -6.9289944 -1.6308951 -25.802317 -439.01064 0 1350100 -439.0109 -439.0109 -4.2719867 -4.0270592 -6.9281904 -1.8607103 -439.0109 0 1350200 -439.01092 -439.01092 -3.4154267 -4.7710374 -1.0876291 -4.3876136 -439.01092 0 1350300 -439.01092 -439.01092 -0.025083751 0.085192632 0.026701022 -0.18714491 -439.01092 0 1350400 -439.01092 -439.01092 0.83082832 0.38501915 1.0401014 1.0673644 -439.01092 0 1350500 -439.01092 -439.01092 -0.001221824 0.010733361 -0.013759487 -0.00063934523 -439.01092 0 1350600 -439.01092 -439.01092 -0.00037667069 -0.0003786524 -0.00033940091 -0.00041195876 -439.01092 0 1350646 -439.01092 -439.01092 1.7510805e-07 -1.8335523e-08 4.6178651e-07 8.1873143e-08 -439.01092 0 Loop time of 0.635067 on 1 procs for 675 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.008106052 -439.010924417 -439.010924417 Force two-norm initial, final = 0.849332 2.57483e-09 Force max component initial, final = 0.745625 5.68863e-10 Final line search alpha, max atom move = 1 5.68863e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3848 | 0.3848 | 0.3848 | 0.0 | 60.59 Neigh | 0.11013 | 0.11013 | 0.11013 | 0.0 | 17.34 Comm | 0.04717 | 0.04717 | 0.04717 | 0.0 | 7.43 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.10 Other | | 0.09216 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 182 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 : 1350646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350646 -438.95542 -438.95542 -19.3259 -280.35648 -66.848346 289.22712 -438.95542 0 1350700 -438.95618 -438.95618 -2.4802676 -3.6016199 -2.1467551 -1.6924278 -438.95618 0 1350800 -438.9562 -438.9562 5.5947389 5.6811695 8.4923712 2.6106761 -438.9562 0 1350900 -438.95621 -438.95621 -7.0355996 -8.4478631 -2.7161101 -9.9428256 -438.95621 0 1351000 -438.95621 -438.95621 -0.04584072 -0.10038643 0.050886924 -0.088022656 -438.95621 0 1351100 -438.95621 -438.95621 -0.60191405 -0.45519307 -0.51463566 -0.83591341 -438.95621 0 1351200 -438.95621 -438.95621 -0.020599479 -0.0092500539 -0.087936189 0.035387805 -438.95621 0 1351300 -438.95621 -438.95621 -0.077312807 0.046587477 -0.066211188 -0.21231471 -438.95621 0 1351400 -438.95621 -438.95621 0.013121031 0.012747757 0.014783309 0.011832026 -438.95621 0 1351500 -438.95621 -438.95621 -1.3459899e-05 3.8587383e-05 -1.844896e-05 -6.0518119e-05 -438.95621 0 1351600 -438.95621 -438.95621 -4.8049781e-07 -3.7722274e-06 7.9041282e-07 1.5403212e-06 -438.95621 0 1351700 -438.95621 -438.95621 -4.9084457e-09 -1.1723519e-08 4.2855713e-08 -4.5857531e-08 -438.95621 0 1351800 -438.95621 -438.95621 -2.7828878e-08 -7.4316818e-08 -1.1149475e-08 1.9796604e-09 -438.95621 0 1351900 -438.95621 -438.95621 -1.0604355e-08 -3.2706611e-08 -1.5617232e-08 1.6510779e-08 -438.95621 0 1351904 -438.95621 -438.95621 -2.6950057e-09 -1.2469775e-09 -1.0145814e-09 -5.8234583e-09 -438.95621 0 Loop time of 0.9685 on 1 procs for 1258 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 = -438.955423097 -438.956214613 -438.956214613 Force two-norm initial, final = 0.512357 8.95337e-12 Force max component initial, final = 0.356337 7.17283e-12 Final line search alpha, max atom move = 1 7.17283e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78481 | 0.78481 | 0.78481 | 0.0 | 81.03 Neigh | 0.036013 | 0.036013 | 0.036013 | 0.0 | 3.72 Comm | 0.035005 | 0.035005 | 0.035005 | 0.0 | 3.61 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.03 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.12 Other | | 0.1112 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 129 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 : 1351904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351904 -438.90429 -438.90429 -204.66653 -439.41146 -265.99839 91.410256 -438.90429 0 1352000 -438.90442 -438.90442 8.1602332 1.8687713 13.037857 9.5740716 -438.90442 0 1352100 -438.90442 -438.90442 -0.13008462 -0.60380753 -0.36364498 0.57719866 -438.90442 0 1352200 -438.90443 -438.90443 0.15826171 0.17112362 0.3157662 -0.012104674 -438.90443 0 1352300 -438.90443 -438.90443 -0.0011311424 -0.0018037853 -0.0029543652 0.0013647233 -438.90443 0 1352400 -438.90443 -438.90443 3.0466931e-05 -0.00041228713 -0.00056391359 0.0010676015 -438.90443 0 1352411 -438.90443 -438.90443 -8.6165583e-05 -0.0001077368 -3.8458128e-05 -0.00011230182 -438.90443 0 Loop time of 0.463915 on 1 procs for 507 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 = -438.904291081 -438.904425079 -438.904425079 Force two-norm initial, final = 0.643029 2.6839e-07 Force max component initial, final = 0.541371 1.3831e-07 Final line search alpha, max atom move = 1 1.3831e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32129 | 0.32129 | 0.32129 | 0.0 | 69.26 Neigh | 0.022105 | 0.022105 | 0.022105 | 0.0 | 4.76 Comm | 0.036326 | 0.036326 | 0.036326 | 0.0 | 7.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.08362 | | | 18.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1352411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352411 -438.86103 -438.86103 -203.78829 -396.85362 -266.58498 52.07373 -438.86103 0 1352500 -438.86112 -438.86112 -5.1630722 -8.0345024 -2.4452726 -5.0094417 -438.86112 0 1352600 -438.86112 -438.86112 -0.022794447 0.045268297 -0.073803387 -0.039848252 -438.86112 0 1352700 -438.86112 -438.86112 -0.0042108263 -0.0031713624 0.017461609 -0.026922726 -438.86112 0 1352800 -438.86112 -438.86112 -0.0012262325 -0.0011926481 -0.0010764169 -0.0014096325 -438.86112 0 1352900 -438.86112 -438.86112 -2.2082378e-05 -2.9939568e-05 -1.0665046e-05 -2.5642519e-05 -438.86112 0 1353000 -438.86112 -438.86112 8.5024084e-08 2.3997664e-07 -5.8348649e-08 7.344426e-08 -438.86112 0 1353100 -438.86112 -438.86112 4.0331041e-09 5.0104006e-09 5.0073964e-09 2.0815153e-09 -438.86112 0 1353200 -438.86112 -438.86112 -1.2586849e-09 -2.2575046e-09 -9.7303554e-10 -5.4551447e-10 -438.86112 0 1353242 -438.86112 -438.86112 2.1880842e-09 9.4098021e-10 2.9437296e-09 2.6795428e-09 -438.86112 0 Loop time of 0.796056 on 1 procs for 831 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 = -438.861029726 -438.861116647 -438.861116647 Force two-norm initial, final = 0.592499 5.18435e-12 Force max component initial, final = 0.488879 3.62624e-12 Final line search alpha, max atom move = 1 3.62624e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69349 | 0.69349 | 0.69349 | 0.0 | 87.12 Neigh | 0.0054922 | 0.0054922 | 0.0054922 | 0.0 | 0.69 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 2.02 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.11 Other | | 0.07986 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1353242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353242 -438.8295 -438.8295 -139.27262 -273.46816 -199.83255 55.482839 -438.8295 0 1353300 -438.82955 -438.82955 -0.21208168 0.078454433 0.52441995 -1.2391194 -438.82955 0 1353400 -438.82955 -438.82955 -0.10430285 -0.092099952 -0.050549569 -0.17025904 -438.82955 0 1353500 -438.82955 -438.82955 -0.052679408 -0.032252173 -0.050379961 -0.075406089 -438.82955 0 1353600 -438.82955 -438.82955 -0.0065959088 -0.079284692 0.074039486 -0.01454252 -438.82955 0 1353700 -438.82955 -438.82955 -0.017090402 -0.016943489 -0.023032558 -0.011295159 -438.82955 0 1353800 -438.82955 -438.82955 -0.0065238339 -0.0091366307 -0.002905967 -0.007528904 -438.82955 0 1353852 -438.82955 -438.82955 0.0017579349 0.0011215051 0.002487297 0.0016650026 -438.82955 0 Loop time of 0.564978 on 1 procs for 610 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 = -438.829500887 -438.829548637 -438.829548637 Force two-norm initial, final = 0.422806 3.9722e-06 Force max component initial, final = 0.336841 3.06371e-06 Final line search alpha, max atom move = 1 3.06371e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4587 | 0.4587 | 0.4587 | 0.0 | 81.19 Neigh | 0.007787 | 0.007787 | 0.007787 | 0.0 | 1.38 Comm | 0.011513 | 0.011513 | 0.011513 | 0.0 | 2.04 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.08628 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1353852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353852 -438.81255 -438.81255 -70.419941 -139.46743 -113.95778 42.165392 -438.81255 0 1353900 -438.81256 -438.81256 -1.1742718 -4.5349792 -0.12324328 1.135407 -438.81256 0 1354000 -438.81256 -438.81256 -0.72077847 -0.30519581 -0.88372739 -0.9734122 -438.81256 0 1354100 -438.81256 -438.81256 -0.031519258 -0.0055007239 -0.026034148 -0.063022902 -438.81256 0 1354200 -438.81256 -438.81256 -0.089674102 0.033433414 -0.039973739 -0.26248198 -438.81256 0 1354300 -438.81256 -438.81256 -6.0043925e-05 0.0006151557 0.0010770669 -0.0018723544 -438.81256 0 1354400 -438.81256 -438.81256 -4.3498242e-06 -2.0183886e-05 -7.5873418e-07 7.8931479e-06 -438.81256 0 1354500 -438.81256 -438.81256 1.6137088e-07 1.0343505e-07 1.3683384e-07 2.4384374e-07 -438.81256 0 1354600 -438.81256 -438.81256 5.0860876e-09 9.304668e-09 9.7948501e-10 4.9741097e-09 -438.81256 0 1354700 -438.81256 -438.81256 -1.6615152e-09 -9.7274061e-10 -1.2858775e-09 -2.7259274e-09 -438.81256 0 1354784 -438.81256 -438.81256 3.305477e-10 2.5200379e-11 2.1116907e-10 7.5527365e-10 -438.81256 0 Loop time of 0.852193 on 1 procs for 932 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 = -438.812547454 -438.812564416 -438.812564416 Force two-norm initial, final = 0.227898 1.53999e-12 Force max component initial, final = 0.171773 9.30099e-13 Final line search alpha, max atom move = 1 9.30099e-13 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63581 | 0.63581 | 0.63581 | 0.0 | 74.61 Neigh | 0.018652 | 0.018652 | 0.018652 | 0.0 | 2.19 Comm | 0.031894 | 0.031894 | 0.031894 | 0.0 | 3.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.11 Other | | 0.1647 | | | 19.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1354784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354784 -438.81166 -438.81166 0.64721211 -6.4065512 -6.0511662 14.399354 -438.81166 0 1354800 -438.81166 -438.81166 -0.15428464 0.22713528 -0.41448074 -0.27550847 -438.81166 0 1354900 -438.81166 -438.81166 -0.18112491 -0.24893987 -0.086887933 -0.20754694 -438.81166 0 1355000 -438.81166 -438.81166 -0.11304882 0.027524196 -0.18180558 -0.18486509 -438.81166 0 1355100 -438.81166 -438.81166 -0.042915051 -0.096063789 -0.016485187 -0.016196177 -438.81166 0 1355200 -438.81166 -438.81166 -3.4735995e-05 0.00036270823 -0.00055450927 8.7593046e-05 -438.81166 0 1355300 -438.81166 -438.81166 -4.7558388e-06 -9.6089846e-05 -4.5846984e-05 0.00012766931 -438.81166 0 1355400 -438.81166 -438.81166 -9.5456618e-07 -3.1566302e-06 3.4700748e-06 -3.1771432e-06 -438.81166 0 1355500 -438.81166 -438.81166 -5.1322913e-08 -1.3068345e-07 2.4709794e-08 -4.7995085e-08 -438.81166 0 1355586 -438.81166 -438.81166 1.8648771e-09 5.8947296e-09 4.1352515e-10 -7.1362346e-10 -438.81166 0 Loop time of 0.742119 on 1 procs for 802 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 = -438.811658125 -438.811659839 -438.811659839 Force two-norm initial, final = 0.021177 8.4137e-12 Force max component initial, final = 0.017734 7.25989e-12 Final line search alpha, max atom move = 1 7.25989e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61816 | 0.61816 | 0.61816 | 0.0 | 83.30 Neigh | 0.0028229 | 0.0028229 | 0.0028229 | 0.0 | 0.38 Comm | 0.041653 | 0.041653 | 0.041653 | 0.0 | 5.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.07855 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1355586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355586 -438.82688 -438.82688 70.61551 125.12514 103.43097 -16.709585 -438.82688 0 1355600 -438.82689 -438.82689 1.1120639 1.118437 1.1228985 1.0948562 -438.82689 0 1355700 -438.82689 -438.82689 0.025616906 0.038240759 0.038704784 -9.4826394e-05 -438.82689 0 1355800 -438.82689 -438.82689 -0.0011572963 -0.0061888907 -0.0011584245 0.0038754262 -438.82689 0 1355900 -438.82689 -438.82689 0.0011196238 0.0012158189 0.0011983712 0.00094468124 -438.82689 0 1356000 -438.82689 -438.82689 -1.1765377e-07 5.6679705e-06 -6.5139509e-06 4.9301907e-07 -438.82689 0 1356075 -438.82689 -438.82689 -9.0301328e-09 5.3245175e-08 -4.7773611e-09 -7.5558213e-08 -438.82689 0 Loop time of 0.471711 on 1 procs for 489 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 = -438.826878017 -438.826887102 -438.826887102 Force two-norm initial, final = 0.201011 1.35758e-10 Force max component initial, final = 0.154102 9.30665e-11 Final line search alpha, max atom move = 1 9.30665e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.344 | 0.344 | 0.344 | 0.0 | 72.93 Neigh | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.18 Comm | 0.065551 | 0.065551 | 0.065551 | 0.0 | 13.90 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.11 Other | | 0.06067 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1356075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356075 -438.85683 -438.85683 142.14889 258.79323 191.60655 -23.953115 -438.85683 0 1356100 -438.85686 -438.85686 -0.69785631 -2.8926071 1.2700365 -0.47099827 -438.85686 0 1356200 -438.85686 -438.85686 -0.12078635 -0.10337245 -0.08806158 -0.17092503 -438.85686 0 1356300 -438.85686 -438.85686 0.013414904 -0.023831956 0.037649662 0.026427007 -438.85686 0 1356400 -438.85686 -438.85686 0.0090116646 0.014224648 0.0041490474 0.008661299 -438.85686 0 1356500 -438.85686 -438.85686 4.4876083e-07 -4.73328e-07 -2.4785422e-06 4.2981527e-06 -438.85686 0 1356600 -438.85686 -438.85686 7.7057307e-08 7.1983907e-08 1.0776106e-07 5.1426954e-08 -438.85686 0 1356656 -438.85686 -438.85686 -6.8058722e-08 -8.0502363e-08 -8.2322092e-08 -4.1351711e-08 -438.85686 0 Loop time of 0.274977 on 1 procs for 581 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 = -438.85682989 -438.856864038 -438.856864038 Force two-norm initial, final = 0.397711 1.513e-10 Force max component initial, final = 0.318739 1.01392e-10 Final line search alpha, max atom move = 1 1.01392e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.223 | 0.223 | 0.223 | 0.0 | 81.10 Neigh | 0.0023496 | 0.0023496 | 0.0023496 | 0.0 | 0.85 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 3.96 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.04 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.20 Other | | 0.03806 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1356656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356656 -438.89877 -438.89877 209.76001 383.76696 259.94697 -14.433917 -438.89877 0 1356700 -438.89884 -438.89884 -0.026184087 -0.13523934 0.099795771 -0.043108694 -438.89884 0 1356800 -438.89884 -438.89884 0.53704196 0.42272357 0.74418449 0.44421782 -438.89884 0 1356900 -438.89884 -438.89884 -0.053056571 -0.046909139 -0.07538656 -0.036874015 -438.89884 0 1356901 -438.89884 -438.89884 0.016489519 0.030007051 -0.026305463 0.045766968 -438.89884 0 Loop time of 0.109149 on 1 procs for 245 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 = -438.898769392 -438.898840694 -438.898840694 Force two-norm initial, final = 0.571283 8.51322e-05 Force max component initial, final = 0.472701 5.639e-05 Final line search alpha, max atom move = 1 5.639e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084943 | 0.084943 | 0.084943 | 0.0 | 77.82 Neigh | 0.005429 | 0.005429 | 0.005429 | 0.0 | 4.97 Comm | 0.00453 | 0.00453 | 0.00453 | 0.0 | 4.15 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.06 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.19 Other | | 0.01397 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1356901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356901 -438.94952 -438.94952 226.30974 440.6865 275.71756 -37.474841 -438.94952 0 1357000 -438.94962 -438.94962 1.5639603 2.0317614 0.99120068 1.6689189 -438.94962 0 1357100 -438.94962 -438.94962 0.73890031 0.68784245 1.0686373 0.46022116 -438.94962 0 1357200 -438.94962 -438.94962 0.019991225 0.089806565 -0.10516312 0.075330232 -438.94962 0 1357300 -438.94962 -438.94962 -0.19963606 -0.16787028 -0.31110688 -0.11993102 -438.94962 0 1357400 -438.94962 -438.94962 -0.00043182459 -0.0031658982 -0.0057535445 0.0076239689 -438.94962 0 1357500 -438.94962 -438.94962 0.00046744431 0.0023546881 -0.0017151619 0.00076280679 -438.94962 0 1357600 -438.94962 -438.94962 5.5616518e-06 -1.9320779e-05 0.00015552002 -0.00011951428 -438.94962 0 1357700 -438.94962 -438.94962 -5.2852098e-08 -3.9035242e-08 -1.9081387e-08 -1.0043966e-07 -438.94962 0 1357743 -438.94962 -438.94962 9.3003565e-08 8.7874183e-08 1.1320691e-07 7.7929597e-08 -438.94962 0 Loop time of 0.730837 on 1 procs for 842 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.949522366 -438.949620365 -438.949620365 Force two-norm initial, final = 0.642116 2.13734e-10 Force max component initial, final = 0.542879 1.39467e-10 Final line search alpha, max atom move = 1 1.39467e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58239 | 0.58239 | 0.58239 | 0.0 | 79.69 Neigh | 0.0081515 | 0.0081515 | 0.0081515 | 0.0 | 1.12 Comm | 0.031512 | 0.031512 | 0.031512 | 0.0 | 4.31 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.11 Other | | 0.1078 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1357743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357743 -439.00313 -439.00313 58.439596 285.28618 100.14535 -210.11274 -439.00313 0 1357800 -439.00363 -439.00363 0.47389278 -8.804269 -0.23268151 10.458629 -439.00363 0 1357900 -439.00365 -439.00365 2.3551482 4.7383362 1.0537532 1.2733553 -439.00365 0 1358000 -439.00365 -439.00365 -0.26143852 0.29263198 0.014629416 -1.091577 -439.00365 0 1358100 -439.00365 -439.00365 0.088175256 0.081069051 0.031832153 0.15162456 -439.00365 0 1358200 -439.00365 -439.00365 0.018599195 0.043488635 0.020639744 -0.0083307942 -439.00365 0 1358300 -439.00365 -439.00365 0.0032596453 0.0042159769 -0.0030178772 0.0085808361 -439.00365 0 1358400 -439.00365 -439.00365 0.0040478713 -0.0007177771 0.014509024 -0.0016476336 -439.00365 0 1358462 -439.00365 -439.00365 -0.0048451568 -0.0055643881 -0.0037983387 -0.0051727436 -439.00365 0 Loop time of 0.671675 on 1 procs for 719 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 = -439.003128734 -439.003653993 -439.003653993 Force two-norm initial, final = 0.460417 1.05431e-05 Force max component initial, final = 0.35149 6.85426e-06 Final line search alpha, max atom move = 1 6.85426e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 69.48 Neigh | 0.054982 | 0.054982 | 0.054982 | 0.0 | 8.19 Comm | 0.027087 | 0.027087 | 0.027087 | 0.0 | 4.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.11 Other | | 0.1221 | | | 18.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 95 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 : 1358462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358462 -439.0511 -439.0511 -256.20395 -38.813355 -234.79934 -494.99916 -439.0511 0 1358500 -439.05295 -439.05295 -16.598171 -7.5487092 -8.7322026 -33.5136 -439.05295 0 1358600 -439.05309 -439.05309 -1.172389 -1.6146145 -2.2151482 0.31259557 -439.05309 0 1358700 -439.05311 -439.05311 0.12970828 -0.40279644 -0.32071213 1.1126334 -439.05311 0 1358800 -439.05311 -439.05311 -0.34517856 -0.55048779 0.096841713 -0.58188959 -439.05311 0 1358900 -439.05311 -439.05311 0.047959077 0.073553032 0.01151754 0.05880666 -439.05311 0 1359000 -439.05311 -439.05311 -0.030334849 -0.024755934 -0.01559334 -0.050655275 -439.05311 0 1359100 -439.05311 -439.05311 -0.11480088 -0.13944093 -0.11596455 -0.088997159 -439.05311 0 1359200 -439.05311 -439.05311 -0.089613109 -0.10959671 -0.046275048 -0.11296757 -439.05311 0 1359300 -439.05311 -439.05311 -0.026014438 -0.0046980428 -0.033988577 -0.039356694 -439.05311 0 1359400 -439.05311 -439.05311 -0.001000135 0.0012528903 0.0081681722 -0.012421467 -439.05311 0 1359500 -439.05311 -439.05311 -0.01063718 -0.0087596744 -0.014780306 -0.0083715594 -439.05311 0 1359502 -439.05311 -439.05311 -0.00041885511 -0.0020691646 0.00051501891 0.00029758035 -439.05311 0 Loop time of 1.00781 on 1 procs for 1040 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.051100951 -439.053112095 -439.053112095 Force two-norm initial, final = 0.6958 4.23396e-06 Force max component initial, final = 0.609886 2.54858e-06 Final line search alpha, max atom move = 1 2.54858e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79208 | 0.79208 | 0.79208 | 0.0 | 78.59 Neigh | 0.10244 | 0.10244 | 0.10244 | 0.0 | 10.16 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 2.16 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.09 Other | | 0.09035 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 155 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 : 1359502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359502 -439.08926 -439.08926 -455.50856 -206.06904 -497.61129 -662.84534 -439.08926 0 1359600 -439.09277 -439.09277 -100.89086 -151.71872 -57.916089 -93.037762 -439.09277 0 1359700 -439.0928 -439.0928 -6.609687 -5.2590087 -10.915336 -3.6547165 -439.0928 0 1359800 -439.09281 -439.09281 0.34913936 -0.048069984 0.43858407 0.65690399 -439.09281 0 1359900 -439.09281 -439.09281 -0.15914453 -0.057015016 -0.25317104 -0.16724755 -439.09281 0 1360000 -439.09281 -439.09281 -0.11967529 -0.086742 -0.071765024 -0.20051885 -439.09281 0 1360100 -439.09281 -439.09281 -0.12781629 -0.17077203 -0.0011029448 -0.21157389 -439.09281 0 1360200 -439.09281 -439.09281 -0.077366462 -0.0090088675 -0.13444681 -0.088643704 -439.09281 0 1360300 -439.09281 -439.09281 0.015648963 0.018330948 0.01459696 0.014018981 -439.09281 0 1360400 -439.09281 -439.09281 -3.4942334e-08 2.3474673e-06 -2.0221784e-06 -4.3011582e-07 -439.09281 0 1360500 -439.09281 -439.09281 8.0317926e-08 8.7690228e-08 6.9815873e-08 8.3447678e-08 -439.09281 0 1360600 -439.09281 -439.09281 -7.7906493e-10 -2.1692468e-09 -6.0869424e-10 4.4074626e-10 -439.09281 0 1360608 -439.09281 -439.09281 5.7968594e-09 5.296673e-09 4.4528156e-09 7.6410897e-09 -439.09281 0 Loop time of 1.0951 on 1 procs for 1106 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 = -439.089261583 -439.092806581 -439.092806581 Force two-norm initial, final = 1.07337 1.29692e-11 Force max component initial, final = 0.816546 9.4115e-12 Final line search alpha, max atom move = 1 9.4115e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81836 | 0.81836 | 0.81836 | 0.0 | 74.73 Neigh | 0.086272 | 0.086272 | 0.086272 | 0.0 | 7.88 Comm | 0.064259 | 0.064259 | 0.064259 | 0.0 | 5.87 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.03 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.11 Other | | 0.1248 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1360608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360608 -439.11696 -439.11696 -406.47206 -46.427702 -565.85369 -607.1348 -439.11696 0 1360700 -439.12018 -439.12018 10.50528 10.606224 12.962891 7.946726 -439.12018 0 1360800 -439.1202 -439.1202 0.069524486 -0.12186307 0.099304222 0.2311323 -439.1202 0 1360900 -439.1202 -439.1202 -0.019608719 -0.16135595 -0.25679941 0.3593292 -439.1202 0 1361000 -439.1202 -439.1202 -0.078259711 -0.06882703 -0.072568793 -0.093383309 -439.1202 0 1361075 -439.1202 -439.1202 0.0064681224 0.075740553 -0.018807566 -0.037528619 -439.1202 0 Loop time of 0.528309 on 1 procs for 467 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 = -439.116962367 -439.120202828 -439.120202828 Force two-norm initial, final = 1.04264 0.000111214 Force max component initial, final = 0.747685 9.32148e-05 Final line search alpha, max atom move = 1 9.32148e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32813 | 0.32813 | 0.32813 | 0.0 | 62.11 Neigh | 0.081869 | 0.081869 | 0.081869 | 0.0 | 15.50 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 2.38 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.11 Other | | 0.1051 | | | 19.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1361075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361075 -439.1293 -439.1293 -188.94675 317.79447 -494.81964 -389.81508 -439.1293 0 1361100 -439.13089 -439.13089 -12.770621 -18.115638 -3.2138905 -16.982334 -439.13089 0 1361200 -439.131 -439.131 -2.8264179 -3.1611185 -1.9762111 -3.3419239 -439.131 0 1361300 -439.13101 -439.13101 -0.72671533 -2.2270371 -1.658437 1.705328 -439.13101 0 1361400 -439.13101 -439.13101 3.0653073 2.2797426 5.1557234 1.7604558 -439.13101 0 1361500 -439.13101 -439.13101 -0.16813406 -0.03510926 -0.29358323 -0.17570969 -439.13101 0 1361600 -439.13101 -439.13101 -0.02027856 0.026553867 -0.02680257 -0.060586977 -439.13101 0 1361700 -439.13101 -439.13101 -0.015611038 -0.0078159847 -0.0096688056 -0.029348322 -439.13101 0 1361800 -439.13101 -439.13101 0.00061678064 0.0018317514 -0.00040505957 0.0004236501 -439.13101 0 1361874 -439.13101 -439.13101 0.00022904013 -0.00010034058 0.00013583433 0.00065162665 -439.13101 0 Loop time of 0.881789 on 1 procs for 799 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 = -439.129302955 -439.13101283 -439.13101283 Force two-norm initial, final = 0.878589 8.30467e-07 Force max component initial, final = 0.609194 8.0226e-07 Final line search alpha, max atom move = 1 8.0226e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72555 | 0.72555 | 0.72555 | 0.0 | 82.28 Neigh | 0.05604 | 0.05604 | 0.05604 | 0.0 | 6.36 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 2.00 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.08159 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1361874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361874 -439.11979 -439.11979 74.312329 714.29832 -397.90012 -93.461211 -439.11979 0 1361900 -439.12064 -439.12064 7.1634755 65.474243 16.303984 -60.287801 -439.12064 0 1362000 -439.12069 -439.12069 8.8971439 5.3797391 8.0986344 13.213058 -439.12069 0 1362100 -439.12069 -439.12069 -4.2358473 -9.335737 -2.2576079 -1.114197 -439.12069 0 1362200 -439.1207 -439.1207 -0.24394398 -1.7207958 0.67197443 0.31698942 -439.1207 0 1362300 -439.1207 -439.1207 -0.029057259 -0.13756991 -0.056901519 0.10729966 -439.1207 0 1362400 -439.1207 -439.1207 -0.085284823 -0.053905389 -0.14005573 -0.061893352 -439.1207 0 1362500 -439.1207 -439.1207 -0.053433089 0.041475939 -0.12904837 -0.072726841 -439.1207 0 1362600 -439.1207 -439.1207 -0.0040744805 -0.017877971 0.0046615447 0.0009929847 -439.1207 0 1362700 -439.1207 -439.1207 -0.0017769 0.0028477494 -0.0052003887 -0.0029780606 -439.1207 0 1362800 -439.1207 -439.1207 -0.0033638512 -0.0081353231 0.0016734092 -0.0036296396 -439.1207 0 1362888 -439.1207 -439.1207 -0.0048285207 -0.0046661764 -0.003492742 -0.0063266437 -439.1207 0 Loop time of 1.02544 on 1 procs for 1014 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 = -439.119794996 -439.1207043 -439.1207043 Force two-norm initial, final = 1.01512 1.23082e-05 Force max component initial, final = 0.879275 7.78929e-06 Final line search alpha, max atom move = 1 7.78929e-06 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83089 | 0.83089 | 0.83089 | 0.0 | 81.03 Neigh | 0.076759 | 0.076759 | 0.076759 | 0.0 | 7.49 Comm | 0.052748 | 0.052748 | 0.052748 | 0.0 | 5.14 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.10 Other | | 0.06376 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 124 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 : 1362888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362888 -439.09235 -439.09235 245.73379 858.79652 -328.22337 206.62823 -439.09235 0 1362900 -439.09354 -439.09354 -101.41968 -126.53439 23.490311 -201.21497 -439.09354 0 1363000 -439.09375 -439.09375 -17.027753 -20.264618 -28.990091 -1.8285487 -439.09375 0 1363100 -439.09377 -439.09377 1.359073 1.7731089 0.69002129 1.614089 -439.09377 0 1363200 -439.09377 -439.09377 -1.3548707 -3.0955658 -1.4271823 0.45813587 -439.09377 0 1363300 -439.09377 -439.09377 0.51157552 0.16222545 0.38688125 0.98561985 -439.09377 0 1363400 -439.09377 -439.09377 0.16689641 0.10599612 0.24627517 0.14841796 -439.09377 0 1363500 -439.09377 -439.09377 0.014853681 0.020825463 0.022600059 0.0011355203 -439.09377 0 1363600 -439.09377 -439.09377 -0.0081942399 -0.02833576 0.12524495 -0.12149191 -439.09377 0 1363700 -439.09377 -439.09377 0.00014759865 0.00022988058 0.0001252066 8.7708767e-05 -439.09377 0 1363800 -439.09377 -439.09377 2.0507083e-06 3.2759887e-06 4.7810356e-06 -1.9048995e-06 -439.09377 0 1363869 -439.09377 -439.09377 -3.2673525e-08 -7.6114811e-08 -2.4276993e-07 2.2086417e-07 -439.09377 0 Loop time of 1.04548 on 1 procs for 981 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 = -439.092353448 -439.093774089 -439.093774089 Force two-norm initial, final = 1.16398 7.82707e-10 Force max component initial, final = 1.05718 2.99117e-10 Final line search alpha, max atom move = 1 2.99117e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77362 | 0.77362 | 0.77362 | 0.0 | 74.00 Neigh | 0.085356 | 0.085356 | 0.085356 | 0.0 | 8.16 Comm | 0.049455 | 0.049455 | 0.049455 | 0.0 | 4.73 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.09 Other | | 0.1359 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1363869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363869 -439.06228 -439.06228 250.14566 657.61448 -281.03217 373.85468 -439.06228 0 1363900 -439.06409 -439.06409 -72.085932 -75.983895 -41.844431 -98.42947 -439.06409 0 1364000 -439.06419 -439.06419 -0.75286483 -0.020052836 0.4001262 -2.6386679 -439.06419 0 1364100 -439.06419 -439.06419 -0.19859234 -0.11954734 0.21766237 -0.69389205 -439.06419 0 1364200 -439.06419 -439.06419 0.13616 0.10728849 0.2667628 0.034428708 -439.06419 0 1364300 -439.06419 -439.06419 0.008349205 0.03025294 -0.0045942395 -0.00061108578 -439.06419 0 1364388 -439.06419 -439.06419 0.0005063794 0.00086809538 0.00056355596 8.7486855e-05 -439.06419 0 Loop time of 0.581997 on 1 procs for 519 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 = -439.062279347 -439.064194149 -439.064194149 Force two-norm initial, final = 1.00263 1.61275e-06 Force max component initial, final = 0.809672 1.06828e-06 Final line search alpha, max atom move = 1 1.06828e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48139 | 0.48139 | 0.48139 | 0.0 | 82.71 Neigh | 0.053769 | 0.053769 | 0.053769 | 0.0 | 9.24 Comm | 0.012736 | 0.012736 | 0.012736 | 0.0 | 2.19 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.03349 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 116 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 : 1364388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364388 -439.03682 -439.03682 70.110721 100.32894 -220.88712 330.89034 -439.03682 0 1364400 -439.0377 -439.0377 -26.205777 -18.156117 -28.648138 -31.813076 -439.0377 0 1364500 -439.03791 -439.03791 1.1632755 -1.8314304 1.8987463 3.4225106 -439.03791 0 1364600 -439.03792 -439.03792 -4.8569102 -1.7121902 -8.0878622 -4.7706783 -439.03792 0 1364700 -439.03792 -439.03792 0.77859733 1.1576197 1.1458623 0.032309997 -439.03792 0 1364800 -439.03792 -439.03792 0.044880241 0.067347042 -0.067447683 0.13474136 -439.03792 0 1364900 -439.03792 -439.03792 -0.00019003186 0.00039327392 0.00020842288 -0.0011717924 -439.03792 0 1365000 -439.03792 -439.03792 -8.6444206e-05 8.5821998e-05 -0.00062523881 0.00028008419 -439.03792 0 1365100 -439.03792 -439.03792 9.1605889e-06 1.4575465e-05 2.0040522e-05 -7.1342205e-06 -439.03792 0 1365200 -439.03792 -439.03792 2.2392567e-09 -3.2975905e-08 1.2306586e-08 2.7387089e-08 -439.03792 0 1365296 -439.03792 -439.03792 -5.9646359e-09 -1.4751485e-08 2.0102214e-09 -5.1526437e-09 -439.03792 0 Loop time of 0.899662 on 1 procs for 908 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 = -439.036818697 -439.037918281 -439.037918281 Force two-norm initial, final = 0.518031 2.0825e-11 Force max component initial, final = 0.407484 1.8165e-11 Final line search alpha, max atom move = 1 1.8165e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6526 | 0.6526 | 0.6526 | 0.0 | 72.54 Neigh | 0.043212 | 0.043212 | 0.043212 | 0.0 | 4.80 Comm | 0.030663 | 0.030663 | 0.030663 | 0.0 | 3.41 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.1721 | | | 19.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 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 : 1365296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365296 -438.99758 -438.99758 -72.782548 -427.76597 -118.33006 327.74839 -438.99758 0 1365300 -438.99778 -438.99778 34.339654 51.649425 54.873301 -3.503764 -438.99778 0 1365400 -438.99843 -438.99843 -1.6111784 -0.61881616 -1.6344948 -2.5802243 -438.99843 0 1365500 -438.99843 -438.99843 0.71617841 -0.73772135 1.2147583 1.6714983 -438.99843 0 1365600 -438.99844 -438.99844 -0.13815656 0.027909569 -0.023741796 -0.41863747 -438.99844 0 1365695 -438.99844 -438.99844 -0.00023304903 0.0024945622 0.0042743654 -0.0074680747 -438.99844 0 Loop time of 0.450326 on 1 procs for 399 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.997576219 -438.998435155 -438.998435155 Force two-norm initial, final = 0.687261 2.95623e-05 Force max component initial, final = 0.526821 9.19398e-06 Final line search alpha, max atom move = 1 9.19398e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32131 | 0.32131 | 0.32131 | 0.0 | 71.35 Neigh | 0.037006 | 0.037006 | 0.037006 | 0.0 | 8.22 Comm | 0.0093386 | 0.0093386 | 0.0093386 | 0.0 | 2.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.09 Other | | 0.08219 | | | 18.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1365695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365695 -438.92748 -438.92748 -45.664149 -570.41209 -47.451469 480.87111 -438.92748 0 1365700 -438.92798 -438.92798 -83.646383 -260.79101 -20.580785 30.43264 -438.92798 0 1365800 -438.92918 -438.92918 -27.727181 -18.974744 13.623177 -77.829976 -438.92918 0 1365900 -438.92921 -438.92921 0.18229155 -0.90731284 0.38263147 1.071556 -438.92921 0 1366000 -438.92921 -438.92921 0.2712291 0.67812944 0.43891749 -0.30335964 -438.92921 0 1366100 -438.92921 -438.92921 0.092495501 -0.25675108 0.53629184 -0.0020542651 -438.92921 0 1366200 -438.92921 -438.92921 0.049829324 -0.0055301801 0.095219001 0.059799152 -438.92921 0 1366300 -438.92921 -438.92921 0.070003435 0.053111745 0.18883403 -0.031935471 -438.92921 0 1366400 -438.92921 -438.92921 -0.18231421 -0.30822666 -0.028442146 -0.21027382 -438.92921 0 1366500 -438.92921 -438.92921 0.0094894304 -0.0066143937 0.049042421 -0.013959735 -438.92921 0 1366600 -438.92921 -438.92921 0.0028537939 0.0027527213 0.00089540548 0.004913255 -438.92921 0 1366700 -438.92921 -438.92921 4.3578818e-05 3.7661101e-05 4.5673065e-05 4.7402288e-05 -438.92921 0 1366800 -438.92921 -438.92921 1.4553471e-05 1.42027e-05 1.4215818e-05 1.5241894e-05 -438.92921 0 1366900 -438.92921 -438.92921 1.3072509e-07 1.7370484e-07 2.1216707e-07 6.3033518e-09 -438.92921 0 1366959 -438.92921 -438.92921 8.1721602e-10 3.0547646e-11 3.2637177e-12 2.4178367e-09 -438.92921 0 Loop time of 0.971078 on 1 procs for 1264 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 = -438.927475478 -438.929207033 -438.929207033 Force two-norm initial, final = 0.932694 4.69516e-12 Force max component initial, final = 0.702464 2.97624e-12 Final line search alpha, max atom move = 1 2.97624e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74979 | 0.74979 | 0.74979 | 0.0 | 77.21 Neigh | 0.079936 | 0.079936 | 0.079936 | 0.0 | 8.23 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 2.72 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.03 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.13 Other | | 0.1134 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1366959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366959 -438.83433 -438.83433 -14.380166 -575.36308 -60.698501 592.92109 -438.83433 0 1367000 -438.83641 -438.83641 -25.694633 -38.220403 -61.403426 22.539929 -438.83641 0 1367100 -438.83656 -438.83656 -42.710342 -29.115913 -46.421344 -52.593768 -438.83656 0 1367200 -438.83657 -438.83657 -1.8502676 -1.6308053 -2.5265165 -1.3934811 -438.83657 0 1367300 -438.83658 -438.83658 -0.026846578 -0.20983116 0.078524031 0.050767391 -438.83658 0 1367400 -438.83658 -438.83658 0.011021363 0.013062956 -0.038934987 0.05893612 -438.83658 0 1367500 -438.83658 -438.83658 0.0046808776 0.0076667871 0.007366384 -0.00099053839 -438.83658 0 1367600 -438.83658 -438.83658 -0.0024213989 -0.0020562548 -0.0016505292 -0.0035574128 -438.83658 0 1367700 -438.83658 -438.83658 -2.7995134e-06 1.2644229e-05 2.5505823e-05 -4.6548593e-05 -438.83658 0 1367707 -438.83658 -438.83658 4.1811878e-07 1.4004852e-06 1.018198e-06 -1.1643269e-06 -438.83658 0 Loop time of 0.733694 on 1 procs for 748 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 = -438.834333847 -438.836579067 -438.836579067 Force two-norm initial, final = 1.03459 8.60878e-09 Force max component initial, final = 0.730163 2.82886e-09 Final line search alpha, max atom move = 1 2.82886e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51528 | 0.51528 | 0.51528 | 0.0 | 70.23 Neigh | 0.059555 | 0.059555 | 0.059555 | 0.0 | 8.12 Comm | 0.059584 | 0.059584 | 0.059584 | 0.0 | 8.12 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.09846 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 172 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 : 1367707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367707 -438.87212 -438.87212 24.599588 -59.102277 343.45628 -210.55524 -438.87212 0 1367800 -438.87243 -438.87243 3.849094 7.4460893 2.2470319 1.854161 -438.87243 0 1367900 -438.87243 -438.87243 -0.71362795 -1.0390595 -0.3278119 -0.77401243 -438.87243 0 1368000 -438.87243 -438.87243 -0.0018533093 -0.091607802 0.083982547 0.0020653272 -438.87243 0 1368100 -438.87243 -438.87243 -0.002908433 -0.0030366357 -0.002881394 -0.0028072693 -438.87243 0 1368200 -438.87243 -438.87243 2.1168597e-05 -2.6597528e-05 4.2066449e-05 4.803687e-05 -438.87243 0 1368300 -438.87243 -438.87243 3.007859e-07 1.9025222e-07 -3.3471272e-08 7.4557675e-07 -438.87243 0 1368378 -438.87243 -438.87243 8.5136681e-09 1.6952932e-08 7.0179156e-09 1.5701561e-09 -438.87243 0 Loop time of 0.731186 on 1 procs for 671 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.872117128 -438.872432219 -438.872432219 Force two-norm initial, final = 0.504415 2.32691e-11 Force max component initial, final = 0.422958 2.08805e-11 Final line search alpha, max atom move = 1 2.08805e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55494 | 0.55494 | 0.55494 | 0.0 | 75.90 Neigh | 0.024726 | 0.024726 | 0.024726 | 0.0 | 3.38 Comm | 0.030944 | 0.030944 | 0.030944 | 0.0 | 4.23 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.11 Other | | 0.1196 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1368378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368378 -438.77947 -438.77947 -41.787381 -535.78351 -137.50155 547.92292 -438.77947 0 1368400 -438.78109 -438.78109 2.8643432 4.5244042 8.5338538 -4.4652284 -438.78109 0 1368500 -438.78128 -438.78128 0.089671493 0.27924281 0.67639624 -0.68662457 -438.78128 0 1368600 -438.78131 -438.78131 0.57048425 -0.63767382 1.8771569 0.47196971 -438.78131 0 1368700 -438.78131 -438.78131 0.10474428 0.093460942 0.11328014 0.10749175 -438.78131 0 1368800 -438.78131 -438.78131 -0.1223623 -0.17564501 -0.12424627 -0.067195626 -438.78131 0 1368900 -438.78131 -438.78131 -0.00069716145 -0.00037316953 -0.0010419951 -0.00067631976 -438.78131 0 1369000 -438.78131 -438.78131 -0.00024550566 -0.00022859856 -0.00013752201 -0.00037039641 -438.78131 0 1369100 -438.78131 -438.78131 -3.9238967e-06 -3.577995e-06 -3.4199102e-06 -4.7737849e-06 -438.78131 0 1369111 -438.78131 -438.78131 2.9209881e-07 5.3198147e-07 5.9868322e-08 2.8444663e-07 -438.78131 0 Loop time of 0.862016 on 1 procs for 733 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 = -438.779473063 -438.78130707 -438.78130707 Force two-norm initial, final = 0.971069 1.76493e-09 Force max component initial, final = 0.674758 6.55464e-10 Final line search alpha, max atom move = 1 6.55464e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59749 | 0.59749 | 0.59749 | 0.0 | 69.31 Neigh | 0.082772 | 0.082772 | 0.082772 | 0.0 | 9.60 Comm | 0.050933 | 0.050933 | 0.050933 | 0.0 | 5.91 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.09 Other | | 0.1298 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 122 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 : 1369111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369111 -438.69457 -438.69457 -44.795051 -521.81947 -148.62693 536.06125 -438.69457 0 1369200 -438.69614 -438.69614 3.1065807 -6.1779669 -9.9482859 25.445995 -438.69614 0 1369300 -438.69617 -438.69617 -5.5456564 -7.9154293 -5.1496455 -3.5718942 -438.69617 0 1369400 -438.69617 -438.69617 0.22261385 0.17197481 0.18821282 0.30765392 -438.69617 0 1369500 -438.69617 -438.69617 0.058061771 0.076480763 0.071858366 0.025846185 -438.69617 0 1369600 -438.69617 -438.69617 8.52145e-05 2.0921677e-05 -7.5185462e-06 0.00024224037 -438.69617 0 1369664 -438.69617 -438.69617 3.78765e-08 6.1076131e-07 1.0293432e-06 -1.526475e-06 -438.69617 0 Loop time of 0.67017 on 1 procs for 553 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.694568936 -438.696169716 -438.696169716 Force two-norm initial, final = 0.950331 2.91718e-09 Force max component initial, final = 0.66015 1.87903e-09 Final line search alpha, max atom move = 1 1.87903e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45956 | 0.45956 | 0.45956 | 0.0 | 68.57 Neigh | 0.044643 | 0.044643 | 0.044643 | 0.0 | 6.66 Comm | 0.08576 | 0.08576 | 0.08576 | 0.0 | 12.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.07945 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1369664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369664 -438.62136 -438.62136 18.880166 -405.06019 -93.389344 555.09003 -438.62136 0 1369700 -438.62282 -438.62282 -59.450652 -54.23986 -70.40163 -53.710467 -438.62282 0 1369800 -438.62293 -438.62293 -12.687977 -29.161327 -5.0894141 -3.8131904 -438.62293 0 1369900 -438.62295 -438.62295 -3.8120363 -2.395452 -2.5948952 -6.4457618 -438.62295 0 1370000 -438.62295 -438.62295 0.31570894 0.22409753 0.71461602 0.0084132754 -438.62295 0 1370100 -438.62295 -438.62295 0.065341043 -0.026659315 0.013174346 0.2095081 -438.62295 0 1370200 -438.62295 -438.62295 0.0077635047 0.022720294 -0.012150216 0.012720436 -438.62295 0 1370300 -438.62295 -438.62295 0.022159555 -0.016835831 0.02193799 0.061376507 -438.62295 0 1370400 -438.62295 -438.62295 0.00031801868 0.00093443527 -0.00054663908 0.00056625984 -438.62295 0 1370500 -438.62295 -438.62295 2.4905907e-08 -1.2084155e-06 -2.691272e-06 3.9744052e-06 -438.62295 0 1370600 -438.62295 -438.62295 1.9469236e-09 8.4209674e-09 -8.0440539e-09 5.4638574e-09 -438.62295 0 Loop time of 1.08172 on 1 procs for 936 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 = -438.621356996 -438.622950039 -438.622950039 Force two-norm initial, final = 0.867355 1.84116e-11 Force max component initial, final = 0.683584 1.03746e-11 Final line search alpha, max atom move = 1 1.03746e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80215 | 0.80215 | 0.80215 | 0.0 | 74.15 Neigh | 0.12622 | 0.12622 | 0.12622 | 0.0 | 11.67 Comm | 0.037331 | 0.037331 | 0.037331 | 0.0 | 3.45 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.09 Other | | 0.1148 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 122 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 : 1370600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370600 -438.56094 -438.56094 74.558247 -281.76828 -37.613898 543.05691 -438.56094 0 1370700 -438.56238 -438.56238 -3.3418156 -2.6590508 0.64415092 -8.0105469 -438.56238 0 1370800 -438.5624 -438.5624 -3.9643561 1.9308148 -5.8403543 -7.9835287 -438.5624 0 1370900 -438.5624 -438.5624 0.14487553 0.17803938 0.085379587 0.17120763 -438.5624 0 1371000 -438.5624 -438.5624 0.097637928 0.14025847 0.072391033 0.080264279 -438.5624 0 1371100 -438.5624 -438.5624 -2.7037989e-05 -6.0524559e-06 1.5836378e-05 -9.089789e-05 -438.5624 0 1371200 -438.5624 -438.5624 8.2193611e-06 1.1056991e-05 6.8810939e-06 6.7199987e-06 -438.5624 0 1371300 -438.5624 -438.5624 1.2855252e-09 2.0656334e-08 1.1419785e-08 -2.8219543e-08 -438.5624 0 1371400 -438.5624 -438.5624 -1.256306e-09 2.2499195e-09 -4.4392707e-09 -1.5795669e-09 -438.5624 0 1371500 -438.5624 -438.5624 2.1743149e-09 -4.6687321e-09 1.5011503e-08 -3.8198261e-09 -438.5624 0 1371576 -438.5624 -438.5624 3.7542976e-09 5.6924121e-09 5.3622512e-09 2.0822961e-10 -438.5624 0 Loop time of 1.14493 on 1 procs for 976 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 = -438.560939542 -438.562403772 -438.562403772 Force two-norm initial, final = 0.769653 9.75035e-12 Force max component initial, final = 0.668791 7.01286e-12 Final line search alpha, max atom move = 1 7.01286e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88413 | 0.88413 | 0.88413 | 0.0 | 77.22 Neigh | 0.068191 | 0.068191 | 0.068191 | 0.0 | 5.96 Comm | 0.082382 | 0.082382 | 0.082382 | 0.0 | 7.20 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.09 Other | | 0.1089 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1371576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371576 -438.51449 -438.51449 89.13102 -193.46104 -12.276781 473.13088 -438.51449 0 1371600 -438.51547 -438.51547 -7.992571 -1.7488466 -7.4893478 -14.739519 -438.51547 0 1371700 -438.51557 -438.51557 -22.014653 -4.0100655 -27.212303 -34.821591 -438.51557 0 1371800 -438.51559 -438.51559 -1.3064545 -0.41806126 -0.44303086 -3.0582713 -438.51559 0 1371900 -438.51559 -438.51559 -0.27813498 0.34074474 -1.0907595 -0.08439018 -438.51559 0 1372000 -438.51559 -438.51559 -0.1264004 -0.11084046 -0.13389528 -0.13446544 -438.51559 0 1372100 -438.51559 -438.51559 -0.0074433446 -0.0082160402 -0.0070969618 -0.007017032 -438.51559 0 1372200 -438.51559 -438.51559 -1.9293324e-07 6.5826724e-07 9.5911377e-07 -2.1961807e-06 -438.51559 0 1372230 -438.51559 -438.51559 3.4524769e-08 3.55803e-06 -3.130958e-06 -3.2349774e-07 -438.51559 0 Loop time of 0.791014 on 1 procs for 654 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 = -438.514494839 -438.515587547 -438.515587547 Force two-norm initial, final = 0.643366 5.99546e-09 Force max component initial, final = 0.582717 4.38335e-09 Final line search alpha, max atom move = 1 4.38335e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56332 | 0.56332 | 0.56332 | 0.0 | 71.21 Neigh | 0.073308 | 0.073308 | 0.073308 | 0.0 | 9.27 Comm | 0.07687 | 0.07687 | 0.07687 | 0.0 | 9.72 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.07668 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 159 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 : 1372230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372230 -438.48244 -438.48244 73.51 -126.8794 -10.126453 357.53585 -438.48244 0 1372300 -438.48306 -438.48306 0.0059097 1.244117 -0.069672386 -1.1567155 -438.48306 0 1372400 -438.48307 -438.48307 -0.86640292 -5.7069029 0.69917328 2.4085209 -438.48307 0 1372500 -438.48308 -438.48308 0.41191429 1.7774466 -0.67685128 0.1351475 -438.48308 0 1372600 -438.48308 -438.48308 -0.0025823 -0.0054431062 -0.0064137585 0.0041099647 -438.48308 0 1372700 -438.48308 -438.48308 -0.011392275 -0.0029914088 -0.011191984 -0.019993431 -438.48308 0 1372800 -438.48308 -438.48308 -0.0054139966 -0.0094095454 0.0096863942 -0.016518839 -438.48308 0 1372804 -438.48308 -438.48308 -0.0023463906 -0.0015951955 -0.0044534585 -0.00099051768 -438.48308 0 Loop time of 0.681092 on 1 procs for 574 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.482440379 -438.483075417 -438.483075417 Force two-norm initial, final = 0.478316 1.21222e-05 Force max component initial, final = 0.440381 5.48563e-06 Final line search alpha, max atom move = 1 5.48563e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53874 | 0.53874 | 0.53874 | 0.0 | 79.10 Neigh | 0.068281 | 0.068281 | 0.068281 | 0.0 | 10.03 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 2.20 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.05827 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1372804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372804 -438.46393 -438.46393 39.243218 -80.373933 -12.913509 211.01709 -438.46393 0 1372900 -438.46417 -438.46417 9.1933208 14.175804 4.8291185 8.57504 -438.46417 0 1373000 -438.46417 -438.46417 1.1988531 1.0465565 1.2975314 1.2524713 -438.46417 0 1373100 -438.46417 -438.46417 0.096651678 -0.27406195 0.46700963 0.097007357 -438.46417 0 1373200 -438.46417 -438.46417 0.00047068707 0.00046998958 0.00053559616 0.00040647546 -438.46417 0 1373300 -438.46417 -438.46417 -1.7670551e-07 -1.030516e-06 1.4469425e-07 3.5570524e-07 -438.46417 0 1373400 -438.46417 -438.46417 -4.7686521e-09 -7.7499287e-09 -1.2674651e-08 6.1186234e-09 -438.46417 0 1373500 -438.46417 -438.46417 -1.7586305e-09 -5.4187598e-10 -2.4032154e-09 -2.3308e-09 -438.46417 0 1373552 -438.46417 -438.46417 -1.8515216e-09 4.5127128e-10 -2.2725521e-09 -3.7332838e-09 -438.46417 0 Loop time of 0.846767 on 1 procs for 748 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 = -438.463929309 -438.464171649 -438.464171649 Force two-norm initial, final = 0.285593 5.9327e-12 Force max component initial, final = 0.259928 4.59825e-12 Final line search alpha, max atom move = 1 4.59825e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62505 | 0.62505 | 0.62505 | 0.0 | 73.82 Neigh | 0.073066 | 0.073066 | 0.073066 | 0.0 | 8.63 Comm | 0.045697 | 0.045697 | 0.045697 | 0.0 | 5.40 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.102 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 95 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 : 1373552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373552 -438.45764 -438.45764 10.082653 -31.695714 -7.5316447 69.475318 -438.45764 0 1373600 -438.45768 -438.45768 -1.9561471 -1.7459982 -2.781076 -1.341367 -438.45768 0 1373700 -438.45769 -438.45769 0.27076295 0.34865517 0.26986686 0.19376683 -438.45769 0 1373800 -438.45769 -438.45769 0.26969208 0.27124157 0.27068694 0.26714774 -438.45769 0 1373900 -438.45769 -438.45769 -0.040390797 0.0083454189 -0.063469479 -0.066048332 -438.45769 0 1373951 -438.45769 -438.45769 0.017520072 0.013868782 0.031921874 0.0067695595 -438.45769 0 Loop time of 0.42283 on 1 procs for 399 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 = -438.457642866 -438.457686968 -438.457686968 Force two-norm initial, final = 0.0982303 4.45051e-05 Force max component initial, final = 0.0855814 3.93225e-05 Final line search alpha, max atom move = 1 3.93225e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 81.31 Neigh | 0.010854 | 0.010854 | 0.010854 | 0.0 | 2.57 Comm | 0.0087073 | 0.0087073 | 0.0087073 | 0.0 | 2.06 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.10 Other | | 0.05896 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1373951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373951 -438.46307 -438.46307 -7.4167188 27.256158 6.7807126 -56.287027 -438.46307 0 1374000 -438.46311 -438.46311 -1.5575657 -1.2345252 -2.2998688 -1.1383031 -438.46311 0 1374100 -438.46311 -438.46311 -1.0010927 -0.45110845 -1.1253228 -1.426847 -438.46311 0 1374200 -438.46311 -438.46311 -0.35044738 -0.32761181 -0.17594026 -0.54779006 -438.46311 0 1374300 -438.46311 -438.46311 -0.11127336 -0.25296434 -0.057144448 -0.02371129 -438.46311 0 1374400 -438.46311 -438.46311 0.012933271 0.21395791 -0.035348024 -0.13981008 -438.46311 0 1374500 -438.46311 -438.46311 -0.020047886 -0.056506134 -0.073110915 0.069473391 -438.46311 0 1374600 -438.46311 -438.46311 -0.0085519159 0.076907534 0.023738066 -0.12630135 -438.46311 0 1374700 -438.46311 -438.46311 0.0029614958 0.011182156 -0.0035157096 0.0012180406 -438.46311 0 1374800 -438.46311 -438.46311 0.00053105148 0.0012179391 -0.00026517396 0.00064038933 -438.46311 0 1374900 -438.46311 -438.46311 0.00035667647 0.0002345792 0.00027326721 0.00056218301 -438.46311 0 1375000 -438.46311 -438.46311 0.0011146305 0.0010899213 0.0012121087 0.0010418614 -438.46311 0 1375100 -438.46311 -438.46311 7.8361685e-06 7.7367817e-06 7.4374169e-06 8.3343068e-06 -438.46311 0 1375105 -438.46311 -438.46311 -1.3878239e-06 -3.1561066e-06 -6.739148e-06 5.731783e-06 -438.46311 0 Loop time of 1.22805 on 1 procs for 1154 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 = -438.463072751 -438.463108443 -438.463108443 Force two-norm initial, final = 0.081015 1.2177e-08 Force max component initial, final = 0.0693363 8.30146e-09 Final line search alpha, max atom move = 1 8.30146e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 85.98 Neigh | 0.0056138 | 0.0056138 | 0.0056138 | 0.0 | 0.46 Comm | 0.054908 | 0.054908 | 0.054908 | 0.0 | 4.47 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.10 Other | | 0.1101 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1375105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375105 -438.48066 -438.48066 -32.659252 77.748234 14.48062 -190.20661 -438.48066 0 1375200 -438.48087 -438.48087 -2.3534048 -8.1242713 4.0541524 -2.9900956 -438.48087 0 1375300 -438.48087 -438.48087 0.015689652 -0.26357071 0.6832297 -0.37259003 -438.48087 0 1375400 -438.48087 -438.48087 0.42223681 0.33070022 0.21932903 0.71668117 -438.48087 0 1375500 -438.48087 -438.48087 0.068468095 -0.062856213 0.031815852 0.23644465 -438.48087 0 1375600 -438.48087 -438.48087 0.1053522 0.25926789 0.1195393 -0.0627506 -438.48087 0 1375700 -438.48087 -438.48087 0.066043657 0.095235412 0.020410134 0.082485424 -438.48087 0 1375800 -438.48087 -438.48087 0.022380186 -0.0054555286 0.013136364 0.059459722 -438.48087 0 1375900 -438.48087 -438.48087 -0.0039796751 0.027643058 -0.032269441 -0.0073126426 -438.48087 0 1376000 -438.48087 -438.48087 -0.0085206961 -0.001922619 -0.0070749769 -0.016564492 -438.48087 0 1376100 -438.48087 -438.48087 -0.0003129458 -0.0007195803 -0.00074557304 0.00052631593 -438.48087 0 1376200 -438.48087 -438.48087 0.00215138 0.0016241635 0.0026544996 0.0021754767 -438.48087 0 1376300 -438.48087 -438.48087 1.5959842e-06 -5.5836247e-07 3.3997499e-08 5.3123176e-06 -438.48087 0 1376400 -438.48087 -438.48087 -1.315534e-08 -8.7574797e-09 -2.1153483e-08 -9.5550588e-09 -438.48087 0 1376450 -438.48087 -438.48087 1.1382463e-08 -3.5907669e-09 1.9314406e-08 1.842375e-08 -438.48087 0 Loop time of 1.4716 on 1 procs for 1345 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 = -438.480664684 -438.480872413 -438.480872413 Force two-norm initial, final = 0.25992 3.37523e-11 Force max component initial, final = 0.234302 2.37914e-11 Final line search alpha, max atom move = 1 2.37914e-11 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 77.55 Neigh | 0.039553 | 0.039553 | 0.039553 | 0.0 | 2.69 Comm | 0.059551 | 0.059551 | 0.059551 | 0.0 | 4.05 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.10 Other | | 0.2294 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1376450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376450 -438.51157 -438.51157 -63.810673 122.80733 14.118185 -328.35753 -438.51157 0 1376500 -438.5121 -438.5121 -3.3320082 -4.6381983 -3.6458757 -1.7119504 -438.5121 0 1376600 -438.51214 -438.51214 -0.037931373 0.65787919 0.76245937 -1.5341327 -438.51214 0 1376700 -438.51214 -438.51214 -0.11093958 0.099276763 -0.22911713 -0.20297837 -438.51214 0 1376800 -438.51214 -438.51214 0.031980057 -0.0040792827 -0.043803979 0.14382343 -438.51214 0 1376900 -438.51214 -438.51214 0.0012607079 0.0014405912 0.0012417371 0.0010997955 -438.51214 0 1377000 -438.51214 -438.51214 -0.00018440717 -0.0001381827 -0.00025746366 -0.00015757516 -438.51214 0 1377100 -438.51214 -438.51214 1.1214707e-06 1.245427e-06 1.1338845e-06 9.851005e-07 -438.51214 0 1377200 -438.51214 -438.51214 -7.540813e-08 -1.5027179e-07 -7.8352426e-08 2.3998256e-09 -438.51214 0 1377227 -438.51214 -438.51214 1.8374023e-08 2.8429112e-08 -2.4435005e-08 5.1127962e-08 -438.51214 0 Loop time of 0.854767 on 1 procs for 777 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 = -438.511569215 -438.512139045 -438.512139045 Force two-norm initial, final = 0.441916 7.86039e-11 Force max component initial, final = 0.404467 6.29861e-11 Final line search alpha, max atom move = 1 6.29861e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64774 | 0.64774 | 0.64774 | 0.0 | 75.78 Neigh | 0.06148 | 0.06148 | 0.06148 | 0.0 | 7.19 Comm | 0.031125 | 0.031125 | 0.031125 | 0.0 | 3.64 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.10 Other | | 0.1133 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1377227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377227 -438.55671 -438.55671 -77.432665 186.094 17.58132 -435.97331 -438.55671 0 1377300 -438.55768 -438.55768 -2.8675563 -1.601301 -5.0422473 -1.9591205 -438.55768 0 1377400 -438.5577 -438.5577 0.45570596 0.43537766 0.4400178 0.49172244 -438.5577 0 1377500 -438.5577 -438.5577 -0.49342658 -0.22587619 -0.30963674 -0.9447668 -438.5577 0 1377600 -438.5577 -438.5577 -0.30122682 0.26899267 -0.45820004 -0.7144731 -438.5577 0 1377700 -438.5577 -438.5577 -0.051982751 -0.041054871 -0.023075718 -0.091817665 -438.5577 0 1377800 -438.5577 -438.5577 -0.0077399817 -0.0065705211 -0.010594047 -0.0060553776 -438.5577 0 1377900 -438.5577 -438.5577 1.5185275e-05 -2.3645133e-05 3.9721702e-05 2.9479255e-05 -438.5577 0 1377916 -438.5577 -438.5577 2.554254e-05 -1.036955e-05 -1.9512569e-05 0.00010650974 -438.5577 0 Loop time of 0.596878 on 1 procs for 689 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 = -438.556707157 -438.557703146 -438.557703146 Force two-norm initial, final = 0.596411 1.51666e-07 Force max component initial, final = 0.536997 1.31212e-07 Final line search alpha, max atom move = 1 1.31212e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43363 | 0.43363 | 0.43363 | 0.0 | 72.65 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 5.26 Comm | 0.040044 | 0.040044 | 0.040044 | 0.0 | 6.71 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0037704 | 0.0037704 | 0.0037704 | 0.0 | 0.63 Other | | 0.08787 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 104 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 : 1377916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377916 -438.61576 -438.61576 -63.053983 271.62245 38.440884 -499.22529 -438.61576 0 1378000 -438.61707 -438.61707 11.020374 -3.8602671 27.137249 9.784142 -438.61707 0 1378100 -438.6171 -438.6171 0.37259532 2.3795029 -1.0805978 -0.18111916 -438.6171 0 1378200 -438.61711 -438.61711 0.56101005 0.48393278 0.41406535 0.78503201 -438.61711 0 1378300 -438.61711 -438.61711 0.29114078 2.4553321 0.12843291 -1.7103427 -438.61711 0 1378400 -438.61711 -438.61711 0.003185923 0.0014477971 -0.00042441548 0.0085343874 -438.61711 0 1378500 -438.61711 -438.61711 -0.027738796 -0.031671403 -0.017093165 -0.034451819 -438.61711 0 1378600 -438.61711 -438.61711 0.0046315208 0.0035718421 0.0088416492 0.0014810712 -438.61711 0 1378700 -438.61711 -438.61711 9.1289084e-05 0.00025633262 0.00037430809 -0.00035677346 -438.61711 0 1378800 -438.61711 -438.61711 -1.2666405e-06 -1.2213725e-06 -8.1896273e-07 -1.7595863e-06 -438.61711 0 1378841 -438.61711 -438.61711 -1.941689e-08 -1.0956205e-08 -4.274974e-08 -4.5447264e-09 -438.61711 0 Loop time of 1.02045 on 1 procs for 925 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 = -438.615760656 -438.61710711 -438.61710711 Force two-norm initial, final = 0.714546 8.87254e-11 Force max component initial, final = 0.614859 5.26501e-11 Final line search alpha, max atom move = 1 5.26501e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7749 | 0.7749 | 0.7749 | 0.0 | 75.94 Neigh | 0.12496 | 0.12496 | 0.12496 | 0.0 | 12.25 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 3.55 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.10 Other | | 0.08313 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1378841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378841 -438.6878 -438.6878 -7.4657974 394.31875 89.740894 -506.45704 -438.6878 0 1378900 -438.68923 -438.68923 7.4667534 12.030481 3.5104169 6.8593616 -438.68923 0 1379000 -438.68926 -438.68926 9.3245189 12.89361 1.0426351 14.037312 -438.68926 0 1379100 -438.68927 -438.68927 0.052261816 0.070027695 0.062262459 0.024495293 -438.68927 0 1379200 -438.68927 -438.68927 0.050106527 0.089643962 0.09022596 -0.02955034 -438.68927 0 1379300 -438.68927 -438.68927 7.9389806e-06 0.0001338876 -3.526698e-05 -7.4803677e-05 -438.68927 0 1379400 -438.68927 -438.68927 -6.6022395e-07 -2.3406023e-06 2.8331164e-07 7.661885e-08 -438.68927 0 1379443 -438.68927 -438.68927 -2.029349e-06 -2.7537334e-06 -1.7101052e-06 -1.6242084e-06 -438.68927 0 Loop time of 0.635146 on 1 procs for 602 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.687800677 -438.689266965 -438.689266965 Force two-norm initial, final = 0.809534 5.04883e-09 Force max component initial, final = 0.623721 3.38992e-09 Final line search alpha, max atom move = 1 3.38992e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46783 | 0.46783 | 0.46783 | 0.0 | 73.66 Neigh | 0.071423 | 0.071423 | 0.071423 | 0.0 | 11.25 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 2.15 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.09 Other | | 0.08151 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1379443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379443 -438.77204 -438.77204 54.78582 506.44098 143.83925 -485.92277 -438.77204 0 1379500 -438.77341 -438.77341 23.270052 21.030873 25.738946 23.040337 -438.77341 0 1379600 -438.77347 -438.77347 6.8978386 6.3657297 0.91161919 13.416167 -438.77347 0 1379700 -438.77349 -438.77349 0.13158206 -0.034213533 0.66991051 -0.2409508 -438.77349 0 1379800 -438.77349 -438.77349 -0.017651337 -0.087341075 0.010923464 0.0234636 -438.77349 0 1379900 -438.77349 -438.77349 0.00016365952 0.00024387742 -1.768657e-05 0.0002647877 -438.77349 0 1380000 -438.77349 -438.77349 9.2333726e-06 1.4503803e-05 1.2501296e-05 6.9501874e-07 -438.77349 0 1380100 -438.77349 -438.77349 -3.9107389e-08 -5.9150405e-08 -2.1037901e-08 -3.7133862e-08 -438.77349 0 1380200 -438.77349 -438.77349 3.5217846e-09 3.3541239e-09 2.5873678e-09 4.6238619e-09 -438.77349 0 1380206 -438.77349 -438.77349 -1.0645336e-09 -1.2015485e-10 -9.0526399e-10 -2.1681821e-09 -438.77349 0 Loop time of 0.787043 on 1 procs for 763 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 = -438.772042194 -438.773487994 -438.773487994 Force two-norm initial, final = 0.891451 3.1727e-12 Force max component initial, final = 0.623674 2.6712e-12 Final line search alpha, max atom move = 1 2.6712e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57183 | 0.57183 | 0.57183 | 0.0 | 72.66 Neigh | 0.080134 | 0.080134 | 0.080134 | 0.0 | 10.18 Comm | 0.05762 | 0.05762 | 0.05762 | 0.0 | 7.32 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.0765 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1380206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380206 -438.86289 -438.86289 39.765138 502.94451 129.8548 -513.50389 -438.86289 0 1380300 -438.86455 -438.86455 -3.5879613 -5.816834 0.8966111 -5.843661 -438.86455 0 1380400 -438.86458 -438.86458 -4.8444441 -8.6403958 -10.927457 5.0345199 -438.86458 0 1380500 -438.86458 -438.86458 0.94808577 -1.9808921 2.4525808 2.3725686 -438.86458 0 1380600 -438.86458 -438.86458 -0.1906446 -0.33732486 -0.056881677 -0.17772726 -438.86458 0 1380700 -438.86458 -438.86458 -0.028946879 -0.081733159 0.015557802 -0.020665281 -438.86458 0 1380800 -438.86458 -438.86458 -0.00097649111 -0.0014573943 -0.00052722202 -0.00094485702 -438.86458 0 1380900 -438.86458 -438.86458 -5.2994202e-05 -6.0515527e-05 -4.7103101e-05 -5.1363979e-05 -438.86458 0 1381000 -438.86458 -438.86458 5.1211684e-08 2.8920846e-07 1.8776634e-07 -3.2333976e-07 -438.86458 0 1381100 -438.86458 -438.86458 -2.8558114e-09 2.8095297e-11 -7.495187e-09 -1.1003424e-09 -438.86458 0 1381108 -438.86458 -438.86458 -8.0253344e-09 -1.7223145e-08 -6.0667122e-09 -7.861459e-10 -438.86458 0 Loop time of 0.935813 on 1 procs for 902 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 = -438.862890289 -438.864584533 -438.864584533 Force two-norm initial, final = 0.910098 2.30525e-11 Force max component initial, final = 0.632372 2.11992e-11 Final line search alpha, max atom move = 1 2.11992e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65061 | 0.65061 | 0.65061 | 0.0 | 69.52 Neigh | 0.11061 | 0.11061 | 0.11061 | 0.0 | 11.82 Comm | 0.045006 | 0.045006 | 0.045006 | 0.0 | 4.81 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.09 Other | | 0.1285 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 188 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 : 1381108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381108 -438.94578 -438.94578 -25.246538 412.14427 67.218168 -555.10205 -438.94578 0 1381200 -438.94775 -438.94775 -41.853955 -38.803364 -64.257214 -22.501286 -438.94775 0 1381300 -438.94779 -438.94779 -0.39599811 0.0025735955 -0.038509574 -1.1520583 -438.94779 0 1381400 -438.9478 -438.9478 0.0084844341 -0.72819712 0.50239557 0.25125485 -438.9478 0 1381500 -438.9478 -438.9478 -0.010646426 -0.075282964 0.014527913 0.028815774 -438.9478 0 1381600 -438.9478 -438.9478 0.0051850961 -0.00059298499 0.0074034999 0.0087447733 -438.9478 0 1381700 -438.9478 -438.9478 9.6154561e-05 2.1215116e-05 -2.5548481e-05 0.00029279705 -438.9478 0 1381800 -438.9478 -438.9478 1.5926949e-06 2.2615576e-06 3.3701229e-07 2.1795148e-06 -438.9478 0 1381900 -438.9478 -438.9478 3.8680489e-10 4.6062371e-09 3.53337e-10 -3.7991594e-09 -438.9478 0 1381976 -438.9478 -438.9478 -4.9222594e-09 -5.4966498e-09 -2.8848834e-09 -6.3852449e-09 -438.9478 0 Loop time of 0.923956 on 1 procs for 868 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 = -438.945781012 -438.947796433 -438.947796433 Force two-norm initial, final = 0.869201 1.24317e-11 Force max component initial, final = 0.683602 7.86667e-12 Final line search alpha, max atom move = 1 7.86667e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69015 | 0.69015 | 0.69015 | 0.0 | 74.70 Neigh | 0.09503 | 0.09503 | 0.09503 | 0.0 | 10.29 Comm | 0.031933 | 0.031933 | 0.031933 | 0.0 | 3.46 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.1057 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1381976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381976 -439.00404 -439.00404 48.613552 506.86951 75.936049 -436.9649 -439.00404 0 1382000 -439.00536 -439.00536 -101.422 -51.265442 -130.31441 -122.68613 -439.00536 0 1382100 -439.00549 -439.00549 -3.0209224 -3.773253 0.5422598 -5.831774 -439.00549 0 1382200 -439.0055 -439.0055 -2.4759416 -2.4897179 -4.8343136 -0.10379343 -439.0055 0 1382300 -439.00551 -439.00551 -0.079148245 -0.050379351 -0.0035326381 -0.18353274 -439.00551 0 1382400 -439.00551 -439.00551 0.12355983 0.079182786 0.12827336 0.16322333 -439.00551 0 1382500 -439.00551 -439.00551 -3.2671159e-05 -5.8833532e-05 -0.00060169083 0.00056251089 -439.00551 0 1382600 -439.00551 -439.00551 4.446442e-05 2.1327042e-05 4.5829636e-05 6.6236583e-05 -439.00551 0 1382700 -439.00551 -439.00551 9.6102346e-08 1.4966597e-07 -1.9939365e-07 3.3803473e-07 -439.00551 0 1382800 -439.00551 -439.00551 1.52394e-08 2.3968464e-08 1.1545836e-08 1.0203901e-08 -439.00551 0 1382900 -439.00551 -439.00551 -6.1032831e-09 -1.0309191e-10 -1.3721558e-09 -1.6834601e-08 -439.00551 0 1383000 -439.00551 -439.00551 -1.9944207e-09 -3.0492091e-09 2.5825992e-09 -5.5166521e-09 -439.00551 0 1383100 -439.00551 -439.00551 1.5537966e-09 4.6315558e-10 1.7568972e-09 2.4413372e-09 -439.00551 0 1383142 -439.00551 -439.00551 -6.7644301e-10 -6.596216e-10 -4.7541329e-10 -8.9429415e-10 -439.00551 0 Loop time of 1.22435 on 1 procs for 1166 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 = -439.004035107 -439.005506509 -439.005506509 Force two-norm initial, final = 0.838684 1.95286e-12 Force max component initial, final = 0.62419 1.10178e-12 Final line search alpha, max atom move = 1 1.10178e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98434 | 0.98434 | 0.98434 | 0.0 | 80.40 Neigh | 0.078889 | 0.078889 | 0.078889 | 0.0 | 6.44 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 2.06 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.09 Other | | 0.1345 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 152 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 : 1383142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383142 -439.03197 -439.03197 142.4808 516.48051 167.60881 -256.6469 -439.03197 0 1383200 -439.03254 -439.03254 -31.406953 -30.242556 -31.452627 -32.525676 -439.03254 0 1383300 -439.03256 -439.03256 -4.1218921 -3.804709 -3.7894415 -4.7715259 -439.03256 0 1383400 -439.03256 -439.03256 0.051333893 0.61854136 -0.20715312 -0.25738656 -439.03256 0 1383500 -439.03256 -439.03256 0.0088759157 0.0086316643 0.0073009907 0.010695092 -439.03256 0 1383600 -439.03256 -439.03256 1.304146e-05 -1.1424878e-05 2.2388457e-05 2.8160802e-05 -439.03256 0 1383637 -439.03256 -439.03256 1.5250125e-08 -4.3036544e-05 -4.1170745e-05 8.4253039e-05 -439.03256 0 Loop time of 0.519557 on 1 procs for 495 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 = -439.031973811 -439.032559712 -439.032559712 Force two-norm initial, final = 0.742381 1.2962e-07 Force max component initial, final = 0.636042 1.03802e-07 Final line search alpha, max atom move = 1 1.03802e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42715 | 0.42715 | 0.42715 | 0.0 | 82.21 Neigh | 0.02063 | 0.02063 | 0.02063 | 0.0 | 3.97 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 5.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.10 Other | | 0.04435 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1383637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383637 -439.04562 -439.04562 48.545458 119.89844 241.81069 -216.07276 -439.04562 0 1383700 -439.04608 -439.04608 -37.367263 -51.970397 -48.32235 -11.809042 -439.04608 0 1383800 -439.04611 -439.04611 -0.39085365 -1.6661573 0.77197044 -0.27837412 -439.04611 0 1383900 -439.04612 -439.04612 0.5536987 1.0750471 1.0028185 -0.41676947 -439.04612 0 1384000 -439.04612 -439.04612 0.021001419 -0.27111768 0.31060241 0.023519526 -439.04612 0 1384100 -439.04612 -439.04612 -0.0018648718 -0.0050510136 0.00012112994 -0.00066473173 -439.04612 0 1384200 -439.04612 -439.04612 -0.0037532018 -0.0073992439 -0.0098024299 0.0059420685 -439.04612 0 1384271 -439.04612 -439.04612 0.0012423835 0.00092898513 0.0011821748 0.0016159907 -439.04612 0 Loop time of 0.663967 on 1 procs for 634 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 = -439.045621333 -439.04611577 -439.04611577 Force two-norm initial, final = 0.429103 2.93277e-06 Force max component initial, final = 0.297812 1.99073e-06 Final line search alpha, max atom move = 1 1.99073e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50743 | 0.50743 | 0.50743 | 0.0 | 76.42 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 4.53 Comm | 0.030407 | 0.030407 | 0.030407 | 0.0 | 4.58 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.09524 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1384271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384271 -439.06544 -439.06544 -173.94192 -477.6979 251.41825 -295.54611 -439.06544 0 1384300 -439.06647 -439.06647 5.8492263 7.2947711 6.8085519 3.4443558 -439.06647 0 1384400 -439.0666 -439.0666 -1.3601259 -1.8790942 -2.6283365 0.4270531 -439.0666 0 1384500 -439.06661 -439.06661 -1.3938106 -5.2921321 -1.0998032 2.2105033 -439.06661 0 1384600 -439.06661 -439.06661 0.028969708 -0.16796257 0.22161177 0.033259921 -439.06661 0 1384700 -439.06661 -439.06661 0.019773772 0.025013874 0.011475634 0.022831808 -439.06661 0 1384759 -439.06661 -439.06661 -0.055983193 -0.029753039 -0.091255524 -0.046941014 -439.06661 0 Loop time of 0.384331 on 1 procs for 488 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 = -439.065440961 -439.066608144 -439.066608144 Force two-norm initial, final = 0.762599 0.000135983 Force max component initial, final = 0.588321 0.000112316 Final line search alpha, max atom move = 1 0.000112316 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25675 | 0.25675 | 0.25675 | 0.0 | 66.81 Neigh | 0.050662 | 0.050662 | 0.050662 | 0.0 | 13.18 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 6.92 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.13 Other | | 0.04972 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1384759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384759 -439.08892 -439.08892 -260.74765 -807.57037 255.47884 -230.15143 -439.08892 0 1384800 -439.09002 -439.09002 -4.0187717 -2.7137861 -2.2337339 -7.1087951 -439.09002 0 1384900 -439.09008 -439.09008 -1.5359452 -6.7124649 2.9234588 -0.81882953 -439.09008 0 1385000 -439.09008 -439.09008 0.089014838 0.24843385 -0.12832172 0.14693239 -439.09008 0 1385100 -439.09008 -439.09008 0.16144201 3.0320408 -6.9721237 4.4244089 -439.09008 0 1385200 -439.09008 -439.09008 0.11482903 0.13753213 0.012548305 0.19440665 -439.09008 0 1385300 -439.09008 -439.09008 -0.003782753 -0.0074318901 0.0093546903 -0.013271059 -439.09008 0 1385400 -439.09008 -439.09008 -7.8911318e-05 -0.0013108495 0.0002803978 0.00079371779 -439.09008 0 1385500 -439.09008 -439.09008 2.1331481e-05 2.1867075e-05 1.7937644e-05 2.4189725e-05 -439.09008 0 1385555 -439.09008 -439.09008 3.8148873e-07 -1.826385e-06 2.0032742e-06 9.6757696e-07 -439.09008 0 Loop time of 0.351666 on 1 procs for 796 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 = -439.088917717 -439.090084404 -439.090084404 Force two-norm initial, final = 1.08325 3.60928e-09 Force max component initial, final = 0.994411 2.46477e-09 Final line search alpha, max atom move = 1 2.46477e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27418 | 0.27418 | 0.27418 | 0.0 | 77.97 Neigh | 0.019855 | 0.019855 | 0.019855 | 0.0 | 5.65 Comm | 0.014407 | 0.014407 | 0.014407 | 0.0 | 4.10 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.05 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.18 Other | | 0.0424 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1385555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385555 -439.09778 -439.09778 -109.04885 -703.16159 318.63701 57.378027 -439.09778 0 1385600 -439.09872 -439.09872 -2.4703752 0.15941389 1.0790174 -8.649557 -439.09872 0 1385700 -439.09875 -439.09875 0.43364645 -0.33024114 0.055925269 1.5752552 -439.09875 0 1385800 -439.09876 -439.09876 -0.15077837 -0.29739337 -0.4492166 0.29427486 -439.09876 0 1385900 -439.09876 -439.09876 0.092874113 0.16188337 0.40049186 -0.28375289 -439.09876 0 1386000 -439.09876 -439.09876 -0.00086422827 0.012222102 -0.026666032 0.011851245 -439.09876 0 1386100 -439.09876 -439.09876 0.00040821938 0.0039781921 -0.00059641606 -0.0021571179 -439.09876 0 1386200 -439.09876 -439.09876 6.3634562e-05 0.00034655835 -0.0001237614 -3.1893261e-05 -439.09876 0 1386300 -439.09876 -439.09876 -2.8631957e-07 -5.9358329e-06 -6.1242388e-06 1.1201113e-05 -439.09876 0 1386400 -439.09876 -439.09876 4.9961543e-08 3.7274072e-08 9.9818284e-08 1.2792273e-08 -439.09876 0 1386477 -439.09876 -439.09876 -2.4918064e-09 1.0906276e-09 3.8690029e-09 -1.243505e-08 -439.09876 0 Loop time of 0.990638 on 1 procs for 922 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.097777525 -439.098763645 -439.098763645 Force two-norm initial, final = 0.956267 1.64802e-11 Force max component initial, final = 0.865682 1.53063e-11 Final line search alpha, max atom move = 1 1.53063e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81616 | 0.81616 | 0.81616 | 0.0 | 82.39 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 2.89 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 3.42 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.09 Other | | 0.1108 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 88 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 : 1386477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386477 -439.08342 -439.08342 170.63733 -327.2243 417.52946 421.60685 -439.08342 0 1386500 -439.08533 -439.08533 -60.19673 -48.612641 -232.15862 100.18107 -439.08533 0 1386600 -439.08556 -439.08556 -7.1205597 -4.7956493 -9.0596836 -7.5063461 -439.08556 0 1386700 -439.08558 -439.08558 0.0030862183 -0.028094556 -0.36892736 0.40628057 -439.08558 0 1386800 -439.08558 -439.08558 1.7208849 1.7577916 1.9803109 1.4245522 -439.08558 0 1386900 -439.08558 -439.08558 0.0015687002 0.017715563 0.0031048897 -0.016114353 -439.08558 0 1386953 -439.08558 -439.08558 0.0055593998 0.0055111933 0.0042596579 0.006907348 -439.08558 0 Loop time of 0.511542 on 1 procs for 476 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.083421809 -439.08558432 -439.08558432 Force two-norm initial, final = 0.848876 1.20902e-05 Force max component initial, final = 0.519031 8.50284e-06 Final line search alpha, max atom move = 1 8.50284e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39515 | 0.39515 | 0.39515 | 0.0 | 77.25 Neigh | 0.064682 | 0.064682 | 0.064682 | 0.0 | 12.64 Comm | 0.011565 | 0.011565 | 0.011565 | 0.0 | 2.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.03954 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1386953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386953 -439.05087 -439.05087 373.38935 23.357972 434.03924 662.77085 -439.05087 0 1387000 -439.05425 -439.05425 -35.042306 -50.75087 -39.799568 -14.576481 -439.05425 0 1387100 -439.05444 -439.05444 -7.3138106 -22.536747 -1.3113096 1.9066249 -439.05444 0 1387200 -439.05446 -439.05446 -1.2128762 -3.7103898 0.76209105 -0.6903297 -439.05446 0 1387300 -439.05446 -439.05446 -2.1795958 -1.5247819 -1.9027029 -3.1113026 -439.05446 0 1387400 -439.05446 -439.05446 0.014878908 0.065677044 -0.0041042789 -0.016936041 -439.05446 0 1387500 -439.05446 -439.05446 0.0037017464 -0.0083355842 0.01516887 0.004271953 -439.05446 0 1387575 -439.05446 -439.05446 -0.00017486655 0.00045851153 -0.00047595463 -0.00050715655 -439.05446 0 Loop time of 0.617058 on 1 procs for 622 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 = -439.050867333 -439.054458579 -439.054458579 Force two-norm initial, final = 1.00022 1.14648e-06 Force max component initial, final = 0.816053 6.24455e-07 Final line search alpha, max atom move = 1 6.24455e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39901 | 0.39901 | 0.39901 | 0.0 | 64.66 Neigh | 0.079053 | 0.079053 | 0.079053 | 0.0 | 12.81 Comm | 0.05476 | 0.05476 | 0.05476 | 0.0 | 8.87 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.10 Other | | 0.08347 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 158 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 : 1387575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387575 -439.00574 -439.00574 348.53462 104.72793 270.38218 670.49375 -439.00574 0 1387600 -439.00861 -439.00861 -38.315761 -40.188295 -17.687819 -57.07117 -439.00861 0 1387700 -439.009 -439.009 4.1990631 4.5256662 1.5242953 6.5472279 -439.009 0 1387800 -439.00903 -439.00903 -1.7102226 1.4878115 -5.0016151 -1.6168642 -439.00903 0 1387900 -439.00903 -439.00903 1.0964838 1.2709449 0.67435592 1.3441505 -439.00903 0 1388000 -439.00903 -439.00903 0.083693286 0.0063027164 0.1584748 0.086302342 -439.00903 0 1388100 -439.00903 -439.00903 -0.026649024 -0.015701584 -0.0350791 -0.029166389 -439.00903 0 1388200 -439.00903 -439.00903 0.0025865295 0.0001658352 0.0086441348 -0.0010503816 -439.00903 0 1388300 -439.00903 -439.00903 -0.00056658287 -0.0010301318 -0.0005549173 -0.00011469954 -439.00903 0 1388400 -439.00903 -439.00903 1.2577689e-08 2.0684504e-08 4.0889005e-09 1.2959662e-08 -439.00903 0 1388500 -439.00903 -439.00903 1.7259118e-07 1.4126956e-07 1.7375427e-07 2.0274971e-07 -439.00903 0 1388531 -439.00903 -439.00903 1.989343e-09 1.8749663e-09 3.9832387e-09 1.0982405e-10 -439.00903 0 Loop time of 0.98403 on 1 procs for 956 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.005737902 -439.009029219 -439.009029219 Force two-norm initial, final = 0.924406 1.03015e-11 Force max component initial, final = 0.825794 4.90643e-12 Final line search alpha, max atom move = 1 4.90643e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73681 | 0.73681 | 0.73681 | 0.0 | 74.88 Neigh | 0.10056 | 0.10056 | 0.10056 | 0.0 | 10.22 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 3.27 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.013117 | 0.013117 | 0.013117 | 0.0 | 1.33 Other | | 0.1011 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1388531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388531 -438.95117 -438.95117 98.080987 -124.7875 -27.230514 446.26097 -438.95117 0 1388600 -438.95264 -438.95264 1.4124772 6.5504337 -1.6102381 -0.70276399 -438.95264 0 1388700 -438.95269 -438.95269 30.499268 21.774007 39.227834 30.495964 -438.95269 0 1388800 -438.9527 -438.9527 0.921004 0.046439143 1.6368115 1.0797614 -438.9527 0 1388900 -438.9527 -438.9527 0.73839353 1.2556963 0.9959768 -0.036492554 -438.9527 0 1389000 -438.9527 -438.9527 -0.080078959 -0.10364146 -0.11783384 -0.018761575 -438.9527 0 1389100 -438.9527 -438.9527 -0.038444204 -0.079648795 -0.019979604 -0.015704215 -438.9527 0 1389200 -438.9527 -438.9527 -0.018251039 -0.014090467 -0.028290716 -0.012371933 -438.9527 0 1389300 -438.9527 -438.9527 -6.8113885e-05 -6.9450386e-05 -6.1443533e-05 -7.3447736e-05 -438.9527 0 1389305 -438.9527 -438.9527 1.0893919e-05 0.00012358155 -3.5136379e-05 -5.5763412e-05 -438.9527 0 Loop time of 0.726187 on 1 procs for 774 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 = -438.951168212 -438.952699751 -438.952699751 Force two-norm initial, final = 0.588994 1.74005e-07 Force max component initial, final = 0.549761 1.52281e-07 Final line search alpha, max atom move = 1 1.52281e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50719 | 0.50719 | 0.50719 | 0.0 | 69.84 Neigh | 0.058835 | 0.058835 | 0.058835 | 0.0 | 8.10 Comm | 0.056206 | 0.056206 | 0.056206 | 0.0 | 7.74 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.1031 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 134 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 : 1389305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389305 -438.89275 -438.89275 -145.82111 -385.37039 -259.10341 207.01048 -438.89275 0 1389400 -438.89312 -438.89312 -4.8059731 7.5272028 -9.2169411 -12.728181 -438.89312 0 1389500 -438.89313 -438.89313 -0.74054711 -1.5923746 -1.8948451 1.2655784 -438.89313 0 1389600 -438.89313 -438.89313 0.16368753 0.11953473 0.11188745 0.25964041 -438.89313 0 1389700 -438.89313 -438.89313 0.049675911 0.048609521 0.060868802 0.03954941 -438.89313 0 1389800 -438.89313 -438.89313 -0.00037049351 -0.001130878 -0.0018883652 0.0019077627 -438.89313 0 1389900 -438.89313 -438.89313 0.00066992201 0.001019308 0.00065987144 0.00033058663 -438.89313 0 1390000 -438.89313 -438.89313 -5.86753e-05 -4.8035377e-05 -2.8818486e-05 -9.9172036e-05 -438.89313 0 1390100 -438.89313 -438.89313 1.1910483e-08 -5.7445194e-08 3.4144122e-08 5.9032521e-08 -438.89313 0 1390200 -438.89313 -438.89313 2.6791123e-08 3.9448529e-08 2.4899509e-08 1.6025332e-08 -438.89313 0 1390241 -438.89313 -438.89313 -1.4277083e-09 -1.1091833e-09 -2.1364012e-10 -2.9603016e-09 -438.89313 0 Loop time of 0.850116 on 1 procs for 936 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 = -438.892754292 -438.893128257 -438.893128257 Force two-norm initial, final = 0.628997 6.20241e-12 Force max component initial, final = 0.474787 3.64583e-12 Final line search alpha, max atom move = 1 3.64583e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6668 | 0.6668 | 0.6668 | 0.0 | 78.44 Neigh | 0.047595 | 0.047595 | 0.047595 | 0.0 | 5.60 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 4.03 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.11 Other | | 0.1004 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1390241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390241 -438.83845 -438.83845 -218.53536 -452.08494 -309.92263 106.4015 -438.83845 0 1390300 -438.83859 -438.83859 0.015230766 -3.9582381 2.6090073 1.3949231 -438.83859 0 1390400 -438.83859 -438.83859 0.50367285 0.22824009 1.0408536 0.24192482 -438.83859 0 1390500 -438.83859 -438.83859 -0.28667485 -0.394114 -0.026684681 -0.43922587 -438.83859 0 1390600 -438.83859 -438.83859 0.00091289679 -0.0027618795 -0.0045457723 0.010046342 -438.83859 0 1390700 -438.83859 -438.83859 -1.1340009e-05 2.3026712e-05 4.0078085e-05 -9.7124824e-05 -438.83859 0 1390800 -438.83859 -438.83859 -5.4663409e-07 2.4112144e-07 -3.2461256e-07 -1.5564111e-06 -438.83859 0 1390900 -438.83859 -438.83859 6.8957753e-09 4.8151657e-09 7.9741762e-09 7.897984e-09 -438.83859 0 1390945 -438.83859 -438.83859 -7.0137223e-09 -6.0243197e-09 -6.5263664e-09 -8.4904806e-09 -438.83859 0 Loop time of 0.451037 on 1 procs for 704 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 = -438.838452614 -438.83859285 -438.83859285 Force two-norm initial, final = 0.687996 1.52478e-11 Force max component initial, final = 0.556937 1.04556e-11 Final line search alpha, max atom move = 1 1.04556e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36239 | 0.36239 | 0.36239 | 0.0 | 80.35 Neigh | 0.0068343 | 0.0068343 | 0.0068343 | 0.0 | 1.52 Comm | 0.012319 | 0.012319 | 0.012319 | 0.0 | 2.73 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.15 Other | | 0.06868 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1390945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390945 -438.79348 -438.79348 -171.25139 -361.47362 -253.65979 101.37923 -438.79348 0 1391000 -438.79358 -438.79358 1.9046546 2.1498368 1.9953551 1.5687718 -438.79358 0 1391100 -438.79358 -438.79358 -0.57564408 -0.67346599 -1.458387 0.40492071 -438.79358 0 1391200 -438.79358 -438.79358 -0.13362648 -0.1345534 -0.062116993 -0.20420904 -438.79358 0 1391300 -438.79358 -438.79358 -0.0080506033 -0.014691033 -0.0058645154 -0.0035962613 -438.79358 0 1391400 -438.79358 -438.79358 -0.011766497 -0.0079625878 -0.01602495 -0.011311953 -438.79358 0 1391500 -438.79358 -438.79358 -1.3484857e-05 -5.4462567e-05 -3.5147576e-05 4.9155573e-05 -438.79358 0 1391600 -438.79358 -438.79358 -6.6760787e-06 -8.7343139e-06 5.5743612e-06 -1.6868283e-05 -438.79358 0 1391700 -438.79358 -438.79358 3.7511885e-07 4.3578413e-07 2.9101228e-07 3.9856015e-07 -438.79358 0 1391706 -438.79358 -438.79358 7.4742944e-08 1.289812e-07 1.0029735e-08 8.5217896e-08 -438.79358 0 Loop time of 0.748938 on 1 procs for 761 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.793482829 -438.793583993 -438.793583993 Force two-norm initial, final = 0.558301 1.94562e-10 Force max component initial, final = 0.445253 1.58893e-10 Final line search alpha, max atom move = 1 1.58893e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60571 | 0.60571 | 0.60571 | 0.0 | 80.88 Neigh | 0.0068057 | 0.0068057 | 0.0068057 | 0.0 | 0.91 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 1.83 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.03 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.1217 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1391706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391706 -438.7607 -438.7607 -109.48551 -242.15587 -180.20509 93.904425 -438.7607 0 1391800 -438.76077 -438.76077 -1.0886953 -0.9390699 -0.97880498 -1.348211 -438.76077 0 1391900 -438.76077 -438.76077 0.09740455 0.031847477 0.41218404 -0.15181787 -438.76077 0 1392000 -438.76077 -438.76077 0.091171387 0.12037407 0.083455516 0.069684579 -438.76077 0 1392100 -438.76077 -438.76077 -0.015972347 0.079142088 -0.19286967 0.065810536 -438.76077 0 1392200 -438.76077 -438.76077 0.0080186667 0.0056500021 0.0028985832 0.015507415 -438.76077 0 1392256 -438.76077 -438.76077 0.00015176336 0.00021980404 0.00018776398 4.7722051e-05 -438.76077 0 Loop time of 0.274948 on 1 procs for 550 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 = -438.760703202 -438.76076757 -438.76076757 Force two-norm initial, final = 0.389716 4.60578e-07 Force max component initial, final = 0.298251 2.70742e-07 Final line search alpha, max atom move = 1 2.70742e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21711 | 0.21711 | 0.21711 | 0.0 | 78.96 Neigh | 0.011861 | 0.011861 | 0.011861 | 0.0 | 4.31 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 3.96 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.05 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.21 Other | | 0.03438 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1392256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392256 -438.7431 -438.7431 -54.612864 -121.99552 -100.47786 58.634789 -438.7431 0 1392300 -438.74312 -438.74312 -1.6816098 -1.8995692 0.34625481 -3.4915151 -438.74312 0 1392400 -438.74312 -438.74312 -2.337009 -4.6785057 0.10765419 -2.4401754 -438.74312 0 1392500 -438.74312 -438.74312 -0.12367552 -0.17182513 -0.16461937 -0.034582061 -438.74312 0 1392600 -438.74312 -438.74312 -0.1719068 0.034660941 -0.17436805 -0.37601328 -438.74312 0 1392700 -438.74312 -438.74312 0.0028998743 0.036822335 0.017459713 -0.045582425 -438.74312 0 1392800 -438.74312 -438.74312 -0.023906269 -0.029407881 -0.026078812 -0.016232115 -438.74312 0 1392900 -438.74312 -438.74312 0.0013989753 0.0016088712 0.0011132199 0.0014748349 -438.74312 0 1392933 -438.74312 -438.74312 0.00012124529 0.001705493 -0.00056665485 -0.00077510233 -438.74312 0 Loop time of 0.374625 on 1 procs for 677 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 = -438.743097102 -438.743123368 -438.743123368 Force two-norm initial, final = 0.208034 2.46197e-06 Force max component initial, final = 0.150247 2.10051e-06 Final line search alpha, max atom move = 1 2.10051e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28364 | 0.28364 | 0.28364 | 0.0 | 75.71 Neigh | 0.0064869 | 0.0064869 | 0.0064869 | 0.0 | 1.73 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 5.93 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.04 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.18 Other | | 0.06144 | | | 16.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1392933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392933 -438.74248 -438.74248 -0.97806555 -4.0675008 -3.7439939 4.8772981 -438.74248 0 1393000 -438.74248 -438.74248 -1.3124817 -0.93087819 -1.2942594 -1.7123075 -438.74248 0 1393100 -438.74248 -438.74248 0.89867551 1.5052132 1.2321165 -0.041303232 -438.74248 0 1393200 -438.74248 -438.74248 0.0057015102 -0.001677039 0.0024880852 0.016293484 -438.74248 0 1393300 -438.74248 -438.74248 -2.1178176e-05 -3.4920443e-05 -3.6285776e-05 7.6716921e-06 -438.74248 0 1393321 -438.74248 -438.74248 4.697147e-06 4.7706599e-06 4.4712179e-06 4.849563e-06 -438.74248 0 Loop time of 0.200197 on 1 procs for 388 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 = -438.742479755 -438.742483227 -438.742483227 Force two-norm initial, final = 0.010935 1.10304e-08 Force max component initial, final = 0.00600658 5.97239e-09 Final line search alpha, max atom move = 1 5.97239e-09 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16157 | 0.16157 | 0.16157 | 0.0 | 80.70 Neigh | 0.0041726 | 0.0041726 | 0.0041726 | 0.0 | 2.08 Comm | 0.0076354 | 0.0076354 | 0.0076354 | 0.0 | 3.81 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.05 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.18 Other | | 0.02635 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1393321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393321 -438.75887 -438.75887 53.609772 112.78097 93.574009 -45.52566 -438.75887 0 1393400 -438.75889 -438.75889 -1.8968854 -3.5799533 -1.8937867 -0.21691613 -438.75889 0 1393500 -438.75889 -438.75889 0.76994975 0.66681052 0.16270945 1.4803293 -438.75889 0 1393600 -438.75889 -438.75889 0.13339674 0.2570012 0.22986394 -0.086674936 -438.75889 0 1393700 -438.75889 -438.75889 0.12739781 0.033865683 0.22016794 0.12815981 -438.75889 0 1393800 -438.75889 -438.75889 0.084653674 0.060150123 0.064547624 0.12926328 -438.75889 0 1393900 -438.75889 -438.75889 0.016999676 0.036643226 -0.023561375 0.037917177 -438.75889 0 1394000 -438.75889 -438.75889 0.015715685 0.035982623 0.00089239445 0.010272037 -438.75889 0 1394100 -438.75889 -438.75889 -0.0025840962 -0.0027235099 -0.0023600003 -0.0026687784 -438.75889 0 1394179 -438.75889 -438.75889 -4.3283701e-06 3.8376837e-07 6.1110328e-07 -1.3979982e-05 -438.75889 0 Loop time of 0.480013 on 1 procs for 858 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 = -438.758873638 -438.75889222 -438.75889222 Force two-norm initial, final = 0.189327 1.7524e-08 Force max component initial, final = 0.138894 1.72187e-08 Final line search alpha, max atom move = 1 1.72187e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3819 | 0.3819 | 0.3819 | 0.0 | 79.56 Neigh | 0.0035284 | 0.0035284 | 0.0035284 | 0.0 | 0.74 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 7.56 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.05 Modify | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 0.80 Other | | 0.05423 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1394179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394179 -438.79057 -438.79057 110.07356 232.20296 174.02287 -76.005151 -438.79057 0 1394200 -438.79062 -438.79062 0.89135274 -10.075964 10.833099 1.9169224 -438.79062 0 1394300 -438.79062 -438.79062 -1.6570784 -2.8048217 -0.87531882 -1.2910948 -438.79062 0 1394400 -438.79062 -438.79062 0.15304226 0.10461317 0.14664921 0.2078644 -438.79062 0 1394500 -438.79062 -438.79062 0.00096927865 0.0013737946 0.00093710961 0.00059693178 -438.79062 0 1394600 -438.79062 -438.79062 -1.5721085e-08 4.0370764e-07 -5.7393009e-07 1.2305919e-07 -438.79062 0 1394700 -438.79062 -438.79062 -8.7010613e-09 -4.9616495e-09 -5.7057129e-09 -1.5435822e-08 -438.79062 0 1394761 -438.79062 -438.79062 -7.3156243e-10 -1.2451938e-09 -1.8450305e-10 -7.6499043e-10 -438.79062 0 Loop time of 0.649654 on 1 procs for 582 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.790570392 -438.790621194 -438.790621194 Force two-norm initial, final = 0.369724 2.07721e-12 Force max component initial, final = 0.285975 1.53345e-12 Final line search alpha, max atom move = 1 1.53345e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51953 | 0.51953 | 0.51953 | 0.0 | 79.97 Neigh | 0.028211 | 0.028211 | 0.028211 | 0.0 | 4.34 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 3.09 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.08107 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1394761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394761 -438.83463 -438.83463 175.52203 352.26922 248.24355 -73.94669 -438.83463 0 1394800 -438.83471 -438.83471 0.6876743 1.0923628 1.4479936 -0.47733349 -438.83471 0 1394900 -438.83471 -438.83471 -0.059540781 0.051342882 0.025892681 -0.25585791 -438.83471 0 1394984 -438.83471 -438.83471 0.09188583 0.27124098 0.05746803 -0.053051521 -438.83471 0 Loop time of 0.210793 on 1 procs for 223 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 = -438.834629008 -438.834708631 -438.834708631 Force two-norm initial, final = 0.538667 0.00037602 Force max component initial, final = 0.433873 0.000334041 Final line search alpha, max atom move = 1 0.000334041 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1531 | 0.1531 | 0.1531 | 0.0 | 72.63 Neigh | 0.0086365 | 0.0086365 | 0.0086365 | 0.0 | 4.10 Comm | 0.012203 | 0.012203 | 0.012203 | 0.0 | 5.79 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.09 Other | | 0.03662 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1394984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394984 -438.88833 -438.88833 227.83478 447.35017 307.23323 -71.079054 -438.88833 0 1395000 -438.88844 -438.88844 -4.0056946 -6.2668108 -3.4398624 -2.3104106 -438.88844 0 1395100 -438.88844 -438.88844 -0.0076837874 -0.3243314 0.19839656 0.10288347 -438.88844 0 1395200 -438.88844 -438.88844 -0.34227005 -0.1315455 -0.46475153 -0.43051313 -438.88844 0 1395300 -438.88844 -438.88844 -0.025300539 -0.02273771 -0.027252223 -0.025911685 -438.88844 0 1395400 -438.88844 -438.88844 -0.10742345 -0.037435149 -0.17561647 -0.10921873 -438.88844 0 1395500 -438.88844 -438.88844 -0.0076063106 0.046951968 -0.016251272 -0.053519628 -438.88844 0 1395600 -438.88844 -438.88844 0.011708904 0.047519861 -0.019762696 0.0073695475 -438.88844 0 1395685 -438.88844 -438.88844 -0.00050517273 -0.00019120037 -0.0037462573 0.0024219395 -438.88844 0 Loop time of 0.541632 on 1 procs for 701 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 = -438.888331116 -438.888442989 -438.888442989 Force two-norm initial, final = 0.674245 6.88534e-06 Force max component initial, final = 0.551036 4.61467e-06 Final line search alpha, max atom move = 1 4.61467e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4082 | 0.4082 | 0.4082 | 0.0 | 75.37 Neigh | 0.03438 | 0.03438 | 0.03438 | 0.0 | 6.35 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 4.72 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.07267 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1395685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395685 -438.94726 -438.94726 163.05363 382.40073 265.16304 -158.40288 -438.94726 0 1395700 -438.94748 -438.94748 -15.432739 -16.143286 -13.2741 -16.880829 -438.94748 0 1395800 -438.94752 -438.94752 -5.3896126 -4.1602918 -18.52846 6.5199138 -438.94752 0 1395900 -438.94752 -438.94752 -0.12294385 -0.54893943 -0.75341227 0.93352015 -438.94752 0 1396000 -438.94752 -438.94752 0.31425907 0.20605151 -0.060536019 0.79726173 -438.94752 0 1396100 -438.94752 -438.94752 -0.00056542687 0.0013808881 0.0022539534 -0.0053311222 -438.94752 0 1396125 -438.94752 -438.94752 0.0039901907 0.0046768606 0.0034203178 0.0038733937 -438.94752 0 Loop time of 0.194806 on 1 procs for 440 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 = -438.947256525 -438.947521766 -438.947521766 Force two-norm initial, final = 0.607358 8.60234e-06 Force max component initial, final = 0.471096 5.7608e-06 Final line search alpha, max atom move = 1 5.7608e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14868 | 0.14868 | 0.14868 | 0.0 | 76.32 Neigh | 0.013448 | 0.013448 | 0.013448 | 0.0 | 6.90 Comm | 0.0082955 | 0.0082955 | 0.0082955 | 0.0 | 4.26 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.06 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.19 Other | | 0.02389 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1396125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396125 -439.00244 -439.00244 -70.571961 113.1763 47.973727 -372.86591 -439.00244 0 1396200 -439.00353 -439.00353 -11.817449 -9.1877911 -11.030841 -15.233716 -439.00353 0 1396300 -439.00356 -439.00356 0.89506025 -0.00058457155 2.3614377 0.3243276 -439.00356 0 1396400 -439.00357 -439.00357 0.56434432 0.19268859 0.52632318 0.97402118 -439.00357 0 1396500 -439.00357 -439.00357 -0.039456016 -0.0086315984 0.011538531 -0.12127498 -439.00357 0 1396600 -439.00357 -439.00357 -0.00037552956 0.0001283587 0.0015218843 -0.0027768317 -439.00357 0 1396700 -439.00357 -439.00357 -0.0018726053 -0.0013038888 -0.001542558 -0.0027713692 -439.00357 0 1396715 -439.00357 -439.00357 0.0012348452 0.0025079579 0.00042609436 0.00077048336 -439.00357 0 Loop time of 0.366553 on 1 procs for 590 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 = -439.002443749 -439.003573283 -439.003573283 Force two-norm initial, final = 0.498235 3.29037e-06 Force max component initial, final = 0.459394 3.08934e-06 Final line search alpha, max atom move = 1 3.08934e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27486 | 0.27486 | 0.27486 | 0.0 | 74.98 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 8.49 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 3.34 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.04 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.13 Other | | 0.04773 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 131 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 : 1396715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396715 -439.0459 -439.0459 -299.28438 -115.45245 -222.66175 -559.73894 -439.0459 0 1396800 -439.04829 -439.04829 0.81588973 2.6986061 2.2929612 -2.5438981 -439.04829 0 1396900 -439.04833 -439.04833 -2.0288384 -6.5060999 -1.0140037 1.4335885 -439.04833 0 1397000 -439.04833 -439.04833 -1.8529745 0.37575435 -2.0470901 -3.8875879 -439.04833 0 1397100 -439.04833 -439.04833 1.0393472 1.3193587 0.72278104 1.0759019 -439.04833 0 1397200 -439.04833 -439.04833 -0.14401242 -0.21396775 -0.1334555 -0.084614 -439.04833 0 1397300 -439.04833 -439.04833 -0.021837169 -0.029745364 -0.038548305 0.0027821625 -439.04833 0 1397400 -439.04833 -439.04833 0.0209882 0.021069319 0.029533928 0.012361355 -439.04833 0 1397500 -439.04833 -439.04833 -0.034030169 -0.027616165 -0.040862546 -0.033611795 -439.04833 0 1397520 -439.04833 -439.04833 -0.0001092902 -1.8890975e-05 0.00095466 -0.0012636396 -439.04833 0 Loop time of 0.380848 on 1 procs for 805 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 = -439.04590282 -439.048333129 -439.048333129 Force two-norm initial, final = 0.775484 4.91338e-06 Force max component initial, final = 0.689596 1.5568e-06 Final line search alpha, max atom move = 1 1.5568e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28891 | 0.28891 | 0.28891 | 0.0 | 75.86 Neigh | 0.028626 | 0.028626 | 0.028626 | 0.0 | 7.52 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 4.30 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.05 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.19 Other | | 0.04605 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1397520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397520 -439.07579 -439.07579 -332.38077 -34.7269 -394.74098 -567.67444 -439.07579 0 1397600 -439.07849 -439.07849 6.0474946 9.1419837 25.025519 -16.025019 -439.07849 0 1397700 -439.07854 -439.07854 1.0818789 1.215873 1.1185627 0.91120088 -439.07854 0 1397800 -439.07854 -439.07854 0.21268728 0.59772533 -0.092471181 0.1328077 -439.07854 0 1397900 -439.07854 -439.07854 -0.047210686 -0.10252032 -0.1032282 0.064116461 -439.07854 0 1398000 -439.07854 -439.07854 0.087765811 0.093241433 0.074064998 0.095991001 -439.07854 0 1398100 -439.07854 -439.07854 0.13072367 0.15908378 0.081948042 0.15113919 -439.07854 0 1398200 -439.07854 -439.07854 0.0050235642 0.0086554364 -8.7200884e-05 0.006502457 -439.07854 0 1398300 -439.07854 -439.07854 -0.0068478489 -0.0095820301 0.010751739 -0.021713256 -439.07854 0 1398400 -439.07854 -439.07854 -0.0038959464 -0.011707577 0.0075957996 -0.0075760618 -439.07854 0 1398500 -439.07854 -439.07854 -0.00063575133 -0.0024194524 0.0025871327 -0.0020749343 -439.07854 0 1398600 -439.07854 -439.07854 3.7305253e-06 5.5203773e-05 8.240206e-05 -0.00012641426 -439.07854 0 1398700 -439.07854 -439.07854 3.2357187e-10 8.6657935e-09 4.0746422e-09 -1.176972e-08 -439.07854 0 1398799 -439.07854 -439.07854 -5.0523505e-09 -4.3515333e-09 -5.6035972e-09 -5.2019211e-09 -439.07854 0 Loop time of 1.11726 on 1 procs for 1279 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 = -439.075786189 -439.078539867 -439.078539867 Force two-norm initial, final = 0.871268 1.18661e-11 Force max component initial, final = 0.699223 6.90292e-12 Final line search alpha, max atom move = 1 6.90292e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91033 | 0.91033 | 0.91033 | 0.0 | 81.48 Neigh | 0.072581 | 0.072581 | 0.072581 | 0.0 | 6.50 Comm | 0.039538 | 0.039538 | 0.039538 | 0.0 | 3.54 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.10 Other | | 0.09343 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 124 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 : 1398799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398799 -439.08997 -439.08997 -167.23613 305.46974 -413.64281 -393.53533 -439.08997 0 1398800 -439.09013 -439.09013 274.74143 559.27127 77.990043 186.96297 -439.09013 0 1398900 -439.09167 -439.09167 17.547391 22.598527 11.370365 18.67328 -439.09167 0 1399000 -439.0917 -439.0917 7.6469527 4.8326782 7.7248039 10.383376 -439.0917 0 1399100 -439.0917 -439.0917 0.67389332 0.1940066 0.30143038 1.526243 -439.0917 0 1399200 -439.0917 -439.0917 0.33233011 0.46434279 -0.070632075 0.60327961 -439.0917 0 1399300 -439.0917 -439.0917 0.056653523 0.13520462 0.14669701 -0.11194106 -439.0917 0 1399400 -439.0917 -439.0917 0.084575555 0.061185334 0.051695087 0.14084624 -439.0917 0 1399500 -439.0917 -439.0917 0.062637423 0.033585517 0.019747767 0.13457898 -439.0917 0 1399600 -439.0917 -439.0917 -0.049051135 -0.070253835 -0.024113919 -0.052785651 -439.0917 0 1399700 -439.0917 -439.0917 -0.051450304 -0.03586619 -0.05295957 -0.065525152 -439.0917 0 1399708 -439.0917 -439.0917 -0.018113305 -0.015817822 0.021952008 -0.060474102 -439.0917 0 Loop time of 0.80788 on 1 procs for 909 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 = -439.089969078 -439.091701925 -439.091701925 Force two-norm initial, final = 0.807639 0.000106708 Force max component initial, final = 0.509367 7.44716e-05 Final line search alpha, max atom move = 1 7.44716e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61726 | 0.61726 | 0.61726 | 0.0 | 76.40 Neigh | 0.041284 | 0.041284 | 0.041284 | 0.0 | 5.11 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 2.08 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.09 Other | | 0.1316 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1399708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399708 -439.08386 -439.08386 78.735457 687.82133 -336.47395 -115.14101 -439.08386 0 1399800 -439.08472 -439.08472 0.082151891 -0.10903929 1.00383 -0.64833505 -439.08472 0 1399900 -439.08474 -439.08474 -4.4515278 -1.5498137 -11.864929 0.060158978 -439.08474 0 1400000 -439.08474 -439.08474 -0.087036765 -0.012527418 0.048627493 -0.29721037 -439.08474 0 1400100 -439.08474 -439.08474 -0.025366377 -0.21052447 0.052294385 0.082130955 -439.08474 0 1400200 -439.08474 -439.08474 -0.070481596 -0.052071897 -0.099655568 -0.059717324 -439.08474 0 1400300 -439.08474 -439.08474 0.0034925204 -0.0038581397 -0.021694816 0.036030517 -439.08474 0 1400400 -439.08474 -439.08474 0.0041749073 -0.0056105231 0.016903786 0.0012314589 -439.08474 0 1400472 -439.08474 -439.08474 0.00034296274 0.00014774468 0.00045414773 0.00042699581 -439.08474 0 Loop time of 0.73398 on 1 procs for 764 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 = -439.083860881 -439.084743231 -439.084743231 Force two-norm initial, final = 0.95554 9.26106e-07 Force max component initial, final = 0.846864 5.59532e-07 Final line search alpha, max atom move = 1 5.59532e-07 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56732 | 0.56732 | 0.56732 | 0.0 | 77.29 Neigh | 0.065856 | 0.065856 | 0.065856 | 0.0 | 8.97 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 3.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.07224 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 88 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 : 1400472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400472 -439.06264 -439.06264 216.78808 785.42501 -262.64845 127.58768 -439.06264 0 1400500 -439.06345 -439.06345 -2.3688651 11.600657 11.767097 -30.474349 -439.06345 0 1400600 -439.06354 -439.06354 0.77833192 1.1592326 1.5241174 -0.34835424 -439.06354 0 1400700 -439.06355 -439.06355 -0.50211207 10.34634 -1.3063451 -10.546331 -439.06355 0 1400800 -439.06355 -439.06355 0.12785632 0.47674532 0.010484017 -0.10366038 -439.06355 0 1400900 -439.06355 -439.06355 -0.17150157 -0.68202356 0.12907751 0.038441354 -439.06355 0 1400964 -439.06355 -439.06355 0.013423382 0.0073628384 0.037581228 -0.0046739196 -439.06355 0 Loop time of 0.490615 on 1 procs for 492 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 = -439.062637056 -439.063554899 -439.063554899 Force two-norm initial, final = 1.03365 7.50825e-05 Force max component initial, final = 0.967065 4.63085e-05 Final line search alpha, max atom move = 1 4.63085e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34544 | 0.34544 | 0.34544 | 0.0 | 70.41 Neigh | 0.042093 | 0.042093 | 0.042093 | 0.0 | 8.58 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 2.26 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.10 Other | | 0.09134 | | | 18.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1400964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400964 -439.04359 -439.04359 155.94142 505.49488 -247.42173 209.75111 -439.04359 0 1401000 -439.04444 -439.04444 -4.4877511 13.511963 -15.454081 -11.521135 -439.04444 0 1401100 -439.04448 -439.04448 14.654789 11.338548 19.563156 13.062663 -439.04448 0 1401200 -439.04449 -439.04449 -0.5535528 -0.96600367 0.060358769 -0.75501351 -439.04449 0 1401300 -439.04449 -439.04449 -0.23117469 -0.33118879 -0.062791786 -0.2995435 -439.04449 0 1401400 -439.04449 -439.04449 0.14520904 0.15863465 0.15812816 0.11886431 -439.04449 0 1401500 -439.04449 -439.04449 0.087401689 0.17822166 -0.021726088 0.10570949 -439.04449 0 1401600 -439.04449 -439.04449 0.032895081 0.046498222 0.023205065 0.028981956 -439.04449 0 1401700 -439.04449 -439.04449 -0.0026507813 0.0032249335 0.070824343 -0.08200162 -439.04449 0 1401800 -439.04449 -439.04449 2.1891742e-05 9.9893864e-05 -5.5165745e-05 2.0947106e-05 -439.04449 0 1401900 -439.04449 -439.04449 2.3218972e-06 4.7102488e-06 -6.9271903e-07 2.9481618e-06 -439.04449 0 1402000 -439.04449 -439.04449 -2.3700256e-10 6.7214994e-09 -3.6490429e-09 -3.7834641e-09 -439.04449 0 1402100 -439.04449 -439.04449 1.8083624e-09 1.8717444e-09 -1.3904897e-09 4.9438326e-09 -439.04449 0 1402145 -439.04449 -439.04449 -3.0667076e-09 -1.0263038e-09 -3.7671737e-09 -4.4066452e-09 -439.04449 0 Loop time of 1.27062 on 1 procs for 1181 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.043590762 -439.044486993 -439.044486993 Force two-norm initial, final = 0.743864 7.74354e-12 Force max component initial, final = 0.622502 5.42716e-12 Final line search alpha, max atom move = 1 5.42716e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 82.67 Neigh | 0.060241 | 0.060241 | 0.060241 | 0.0 | 4.74 Comm | 0.036582 | 0.036582 | 0.036582 | 0.0 | 2.88 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.10 Other | | 0.1217 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1402145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402145 -439.03207 -439.03207 -52.694813 -61.947859 -242.35648 146.2199 -439.03207 0 1402200 -439.03237 -439.03237 11.068882 6.3885962 29.643343 -2.8252918 -439.03237 0 1402300 -439.03237 -439.03237 0.50694543 0.088029466 1.1573034 0.27550347 -439.03237 0 1402400 -439.03237 -439.03237 4.0473452 3.0161831 4.6729636 4.4528889 -439.03237 0 1402500 -439.03237 -439.03237 0.075308155 0.068671167 0.079957855 0.077295444 -439.03237 0 1402600 -439.03237 -439.03237 -0.013901329 -0.011845637 -0.022418268 -0.007440083 -439.03237 0 1402700 -439.03237 -439.03237 -0.0003799113 0.00035653097 -0.00041650678 -0.0010797581 -439.03237 0 1402800 -439.03237 -439.03237 9.4094914e-06 3.9785741e-05 1.2884924e-05 -2.4442191e-05 -439.03237 0 1402900 -439.03237 -439.03237 4.1335382e-08 -9.1805056e-08 -9.1076067e-08 3.0688727e-07 -439.03237 0 1402994 -439.03237 -439.03237 2.4361834e-09 -4.7239608e-10 2.5380643e-09 5.242882e-09 -439.03237 0 Loop time of 0.65557 on 1 procs for 849 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 = -439.03206657 -439.032374751 -439.032374751 Force two-norm initial, final = 0.360951 7.58455e-12 Force max component initial, final = 0.2985 6.45628e-12 Final line search alpha, max atom move = 1 6.45628e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50307 | 0.50307 | 0.50307 | 0.0 | 76.74 Neigh | 0.056598 | 0.056598 | 0.056598 | 0.0 | 8.63 Comm | 0.035222 | 0.035222 | 0.035222 | 0.0 | 5.37 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.04 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.14 Other | | 0.05949 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1402994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402994 -439.00739 -439.00739 -169.73661 -513.78345 -175.86768 180.44129 -439.00739 0 1403000 -439.00757 -439.00757 46.646717 38.47786 -3.7759145 105.23821 -439.00757 0 1403100 -439.00781 -439.00781 -1.9554916 -1.2980273 -1.558516 -3.0099315 -439.00781 0 1403200 -439.00781 -439.00781 -0.30013537 -0.36243328 -0.072653831 -0.46531901 -439.00781 0 1403300 -439.00781 -439.00781 -0.13673062 -0.057487658 -0.19357227 -0.15913194 -439.00781 0 1403400 -439.00781 -439.00781 0.038460777 0.010575859 0.027168562 0.077637909 -439.00781 0 1403500 -439.00781 -439.00781 -0.00022202921 -0.00022121863 -0.00021542256 -0.00022944644 -439.00781 0 1403600 -439.00781 -439.00781 -3.2400311e-10 5.5661159e-10 1.9393724e-08 -2.0922345e-08 -439.00781 0 1403694 -439.00781 -439.00781 -3.7001066e-09 7.8102931e-09 -1.1145575e-08 -7.7650377e-09 -439.00781 0 Loop time of 0.386984 on 1 procs for 700 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 = -439.007386065 -439.007810812 -439.007810812 Force two-norm initial, final = 0.707539 2.04616e-11 Force max component initial, final = 0.632796 1.37251e-11 Final line search alpha, max atom move = 1 1.37251e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29606 | 0.29606 | 0.29606 | 0.0 | 76.50 Neigh | 0.024053 | 0.024053 | 0.024053 | 0.0 | 6.22 Comm | 0.016132 | 0.016132 | 0.016132 | 0.0 | 4.17 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.04 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.20 Other | | 0.04979 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1403694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403694 -438.95133 -438.95133 -70.174351 -531.80597 -84.82715 406.11006 -438.95133 0 1403700 -438.95176 -438.95176 270.99347 128.8542 187.98521 496.141 -438.95176 0 1403800 -438.95272 -438.95272 -17.39644 -9.4815869 -31.288891 -11.418842 -438.95272 0 1403900 -438.95273 -438.95273 -2.7171574 -5.3254867 -0.02104677 -2.8049387 -438.95273 0 1404000 -438.95273 -438.95273 0.17212546 2.2129962 3.837966 -5.5345858 -438.95273 0 1404100 -438.95273 -438.95273 -0.07425652 -0.09246435 -0.063967382 -0.066337829 -438.95273 0 1404200 -438.95273 -438.95273 -0.063356522 -0.047389744 -0.11998396 -0.022695857 -438.95273 0 1404300 -438.95273 -438.95273 -0.057963192 -0.020345066 -0.11772851 -0.035816004 -438.95273 0 1404305 -438.95273 -438.95273 0.030666109 0.070331909 0.035694156 -0.014027737 -438.95273 0 Loop time of 0.410754 on 1 procs for 611 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 = -438.951331039 -438.952728607 -438.952728607 Force two-norm initial, final = 0.841313 0.000125615 Force max component initial, final = 0.654925 8.66594e-05 Final line search alpha, max atom move = 1 8.66594e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28931 | 0.28931 | 0.28931 | 0.0 | 70.43 Neigh | 0.050909 | 0.050909 | 0.050909 | 0.0 | 12.39 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 3.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.16 Other | | 0.05425 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 120 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 : 1404305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404305 -438.86886 -438.86886 12.603225 -455.97297 -77.074287 570.85693 -438.86886 0 1404400 -438.87087 -438.87087 -5.4470272 -37.910436 1.0161827 20.553172 -438.87087 0 1404500 -438.87093 -438.87093 0.68127172 -1.3606704 3.3188362 0.085649359 -438.87093 0 1404600 -438.87094 -438.87094 -0.27338829 -0.30268695 -0.083391438 -0.43408648 -438.87094 0 1404700 -438.87094 -438.87094 0.053980593 0.095681366 -0.041018782 0.10727919 -438.87094 0 1404800 -438.87094 -438.87094 0.00059447 -0.00060276945 0.0046392172 -0.0022530377 -438.87094 0 1404900 -438.87094 -438.87094 0.00062610466 0.00083785644 0.00079337872 0.00024707881 -438.87094 0 1405000 -438.87094 -438.87094 7.5394819e-06 -5.3027088e-05 2.4250776e-05 5.1394758e-05 -438.87094 0 1405100 -438.87094 -438.87094 1.2190849e-08 -9.3673814e-09 3.7099784e-08 8.8401434e-09 -438.87094 0 1405129 -438.87094 -438.87094 -1.9146521e-08 -1.5142669e-08 -2.297784e-08 -1.9319054e-08 -438.87094 0 Loop time of 0.613247 on 1 procs for 824 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 = -438.868861294 -438.870939125 -438.870939125 Force two-norm initial, final = 0.920213 4.22148e-11 Force max component initial, final = 0.702987 2.82944e-11 Final line search alpha, max atom move = 1 2.82944e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44003 | 0.44003 | 0.44003 | 0.0 | 71.75 Neigh | 0.044321 | 0.044321 | 0.044321 | 0.0 | 7.23 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 3.09 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.13 Other | | 0.1089 | | | 17.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 156 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 : 1405129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405129 -438.90814 -438.90814 32.580515 -94.679893 410.55698 -218.13554 -438.90814 0 1405200 -438.9085 -438.9085 7.7538563 19.476524 8.0514429 -4.2663978 -438.9085 0 1405300 -438.90851 -438.90851 0.50163459 0.57551434 0.6249495 0.30443993 -438.90851 0 1405400 -438.90851 -438.90851 0.28811771 0.27308137 0.39657697 0.19469478 -438.90851 0 1405500 -438.90851 -438.90851 -0.20597377 -0.14642961 -0.2269216 -0.24457011 -438.90851 0 1405600 -438.90851 -438.90851 -0.054858506 -0.11780959 -0.090282694 0.043516765 -438.90851 0 1405700 -438.90851 -438.90851 -0.029978424 -0.074644477 -0.034795326 0.019504531 -438.90851 0 1405800 -438.90851 -438.90851 -0.087787719 -0.035167289 -0.029307 -0.19888887 -438.90851 0 1405900 -438.90851 -438.90851 -0.020387689 -0.048449679 0.089766425 -0.10247981 -438.90851 0 1406000 -438.90851 -438.90851 -0.0024823105 -0.0040485947 -0.0060640298 0.002665693 -438.90851 0 1406100 -438.90851 -438.90851 -0.00019695594 0.00021611103 0.00062047957 -0.0014274584 -438.90851 0 1406200 -438.90851 -438.90851 4.6165839e-06 -5.1754206e-05 5.1927128e-05 1.3676829e-05 -438.90851 0 1406300 -438.90851 -438.90851 6.3740498e-09 1.0366762e-08 -6.634934e-09 1.5390321e-08 -438.90851 0 1406393 -438.90851 -438.90851 2.5146402e-09 1.7316366e-09 1.2281566e-09 4.5841272e-09 -438.90851 0 Loop time of 0.876011 on 1 procs for 1264 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.908135971 -438.908507517 -438.908507517 Force two-norm initial, final = 0.586947 6.87936e-12 Force max component initial, final = 0.505594 5.64645e-12 Final line search alpha, max atom move = 1 5.64645e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72028 | 0.72028 | 0.72028 | 0.0 | 82.22 Neigh | 0.017352 | 0.017352 | 0.017352 | 0.0 | 1.98 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 2.41 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.03 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.12 Other | | 0.116 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1406393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406393 -438.82313 -438.82313 -7.1159934 -418.55067 -143.81069 541.01338 -438.82313 0 1406400 -438.82452 -438.82452 -50.643048 -28.407158 -73.574146 -49.947841 -438.82452 0 1406500 -438.8249 -438.8249 16.189827 21.33204 29.928986 -2.6915443 -438.8249 0 1406600 -438.82492 -438.82492 2.1205844 -0.43824589 4.2031632 2.5968359 -438.82492 0 1406700 -438.82493 -438.82493 -0.052424624 -0.14241864 -0.3718386 0.35698337 -438.82493 0 1406800 -438.82493 -438.82493 -0.048014927 0.037433811 0.08167985 -0.26315844 -438.82493 0 1406900 -438.82493 -438.82493 -0.043043848 -0.045889944 -0.018956002 -0.064285596 -438.82493 0 1407000 -438.82493 -438.82493 -4.5115312e-05 0.00015811968 -0.00011851413 -0.00017495148 -438.82493 0 1407063 -438.82493 -438.82493 1.6861297e-05 9.6327143e-06 5.7183518e-05 -1.6232342e-05 -438.82493 0 Loop time of 0.331049 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 = -438.823128806 -438.824928318 -438.824928318 Force two-norm initial, final = 0.874652 1.00081e-07 Force max component initial, final = 0.66626 7.04229e-08 Final line search alpha, max atom move = 1 7.04229e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24338 | 0.24338 | 0.24338 | 0.0 | 73.52 Neigh | 0.034552 | 0.034552 | 0.034552 | 0.0 | 10.44 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 4.32 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.05 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.17 Other | | 0.03808 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1407063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407063 -438.74133 -438.74133 -57.146155 -480.98423 -184.0206 493.56636 -438.74133 0 1407100 -438.74261 -438.74261 -47.919582 -29.296964 -16.863978 -97.597806 -438.74261 0 1407200 -438.74272 -438.74272 -3.5531254 -10.317218 13.446877 -13.789034 -438.74272 0 1407300 -438.74273 -438.74273 -0.2014956 -0.64427472 0.13805971 -0.098271783 -438.74273 0 1407400 -438.74274 -438.74274 0.042125074 -0.10455912 0.24027419 -0.009339852 -438.74274 0 1407500 -438.74274 -438.74274 0.0069863606 0.080240293 -0.045860326 -0.013420884 -438.74274 0 1407600 -438.74274 -438.74274 7.9115284e-06 3.4195002e-05 -3.1749993e-05 2.1289576e-05 -438.74274 0 1407700 -438.74274 -438.74274 -2.0231328e-07 1.2583058e-07 -1.2473246e-06 5.145542e-07 -438.74274 0 1407800 -438.74274 -438.74274 1.1183221e-09 -2.2196461e-09 2.7854233e-09 2.7891891e-09 -438.74274 0 1407900 -438.74274 -438.74274 4.7979097e-09 7.3477535e-09 5.7561743e-10 6.4703581e-09 -438.74274 0 1407938 -438.74274 -438.74274 1.2283234e-09 -1.1954756e-09 1.3899287e-09 3.4905169e-09 -438.74274 0 Loop time of 0.423652 on 1 procs for 875 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 = -438.741334422 -438.742735509 -438.742735509 Force two-norm initial, final = 0.888526 5.00525e-12 Force max component initial, final = 0.60784 4.29685e-12 Final line search alpha, max atom move = 1 4.29685e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32105 | 0.32105 | 0.32105 | 0.0 | 75.78 Neigh | 0.035636 | 0.035636 | 0.035636 | 0.0 | 8.41 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 4.09 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.06 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.18 Other | | 0.04862 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 140 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 : 1407938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407938 -438.66857 -438.66857 -38.116763 -437.12655 -154.23861 477.01487 -438.66857 0 1408000 -438.66972 -438.66972 -2.6633423 -2.3082402 0.7242426 -6.4060293 -438.66972 0 1408100 -438.66977 -438.66977 15.098345 9.2779092 14.930471 21.086655 -438.66977 0 1408200 -438.66978 -438.66978 -0.24430274 -0.39210881 -0.38224948 0.04145007 -438.66978 0 1408300 -438.66978 -438.66978 0.3148565 0.19888478 0.14069645 0.60498827 -438.66978 0 1408400 -438.66978 -438.66978 0.020114479 0.039424878 0.013230961 0.0076875992 -438.66978 0 1408500 -438.66978 -438.66978 0.012086998 0.021425614 0.00052014047 0.014315239 -438.66978 0 1408600 -438.66978 -438.66978 0.0097437963 -0.010185799 0.0067612703 0.032655918 -438.66978 0 1408700 -438.66978 -438.66978 0.00033270462 -0.00027115916 0.0018279758 -0.00055870282 -438.66978 0 1408800 -438.66978 -438.66978 -4.114658e-06 1.670098e-05 -4.438599e-05 1.5341036e-05 -438.66978 0 1408900 -438.66978 -438.66978 -5.3111113e-09 1.4734571e-08 4.7997177e-09 -3.5467622e-08 -438.66978 0 1408970 -438.66978 -438.66978 -3.2855771e-09 -3.1435806e-09 -1.6209673e-10 -6.5510538e-09 -438.66978 0 Loop time of 0.944104 on 1 procs for 1032 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 = -438.668568175 -438.669781185 -438.669781185 Force two-norm initial, final = 0.829006 9.37184e-12 Force max component initial, final = 0.587451 8.06474e-12 Final line search alpha, max atom move = 1 8.06474e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80873 | 0.80873 | 0.80873 | 0.0 | 85.66 Neigh | 0.025797 | 0.025797 | 0.025797 | 0.0 | 2.73 Comm | 0.039849 | 0.039849 | 0.039849 | 0.0 | 4.22 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.06862 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1408970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408970 -438.60695 -438.60695 23.17277 -320.14577 -86.000376 475.66446 -438.60695 0 1409000 -438.608 -438.608 0.10720919 5.6468333 -0.68561371 -4.6395921 -438.608 0 1409100 -438.60809 -438.60809 12.695211 29.574932 -7.3623604 15.873061 -438.60809 0 1409200 -438.60809 -438.60809 0.37551768 -1.7781867 0.36252656 2.5422132 -438.60809 0 1409300 -438.6081 -438.6081 -0.95869051 -0.39951411 -1.0880315 -1.3885259 -438.6081 0 1409400 -438.6081 -438.6081 -0.00017383918 -0.0017589609 0.0021147347 -0.00087729143 -438.6081 0 1409500 -438.6081 -438.6081 5.4659381e-05 6.9393777e-05 7.1716078e-06 8.7412758e-05 -438.6081 0 1409600 -438.6081 -438.6081 -4.1875234e-08 -4.2338926e-08 -4.5067811e-08 -3.8218964e-08 -438.6081 0 1409641 -438.6081 -438.6081 -1.12196e-09 -1.5477085e-09 -2.3125475e-09 4.9437596e-10 -438.6081 0 Loop time of 0.614373 on 1 procs for 671 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.606949587 -438.608095473 -438.608095473 Force two-norm initial, final = 0.725589 5.36018e-12 Force max component initial, final = 0.585789 2.848e-12 Final line search alpha, max atom move = 1 2.848e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46908 | 0.46908 | 0.46908 | 0.0 | 76.35 Neigh | 0.036344 | 0.036344 | 0.036344 | 0.0 | 5.92 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 6.62 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.06754 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1409641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409641 -438.55848 -438.55848 52.950818 -226.48293 -38.7128 424.04818 -438.55848 0 1409700 -438.55933 -438.55933 2.9676531 3.7688067 5.4340789 -0.29992643 -438.55933 0 1409800 -438.55936 -438.55936 5.0848699 -34.491325 10.959518 38.786417 -438.55936 0 1409900 -438.55937 -438.55937 -6.7909042 -7.2915084 -7.5938768 -5.4873275 -438.55937 0 1410000 -438.55937 -438.55937 0.28260162 0.28379605 0.25086906 0.31313974 -438.55937 0 1410100 -438.55937 -438.55937 -0.0084572638 -0.032497264 -0.00019691005 0.0073223826 -438.55937 0 1410200 -438.55937 -438.55937 0.0041382474 0.0070290517 0.0031252349 0.0022604555 -438.55937 0 1410300 -438.55937 -438.55937 -7.3423607e-05 0.00010996629 -8.5268883e-05 -0.00024496823 -438.55937 0 1410400 -438.55937 -438.55937 -1.481011e-07 -6.8852179e-08 -9.0722592e-08 -2.8472853e-07 -438.55937 0 1410500 -438.55937 -438.55937 3.1638449e-08 3.5801589e-08 1.5573024e-08 4.3540733e-08 -438.55937 0 1410600 -438.55937 -438.55937 2.1515557e-09 3.293196e-09 2.1352867e-09 1.0261843e-09 -438.55937 0 1410608 -438.55937 -438.55937 8.6890222e-09 1.8473789e-08 2.1094774e-10 7.3823303e-09 -438.55937 0 Loop time of 0.801869 on 1 procs for 967 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.558477417 -438.559368958 -438.559368958 Force two-norm initial, final = 0.605246 2.48588e-11 Force max component initial, final = 0.522243 2.27578e-11 Final line search alpha, max atom move = 1 2.27578e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61494 | 0.61494 | 0.61494 | 0.0 | 76.69 Neigh | 0.055789 | 0.055789 | 0.055789 | 0.0 | 6.96 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 3.32 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.11 Other | | 0.1034 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1410608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410608 -438.52435 -438.52435 52.783981 -148.95643 -20.961032 328.26941 -438.52435 0 1410700 -438.52488 -438.52488 0.75066209 -3.4241725 4.1764318 1.499727 -438.52488 0 1410800 -438.5249 -438.5249 -1.4525518 -5.6748237 3.0535553 -1.7363871 -438.5249 0 1410900 -438.5249 -438.5249 -1.0023702 0.99554384 -1.9181301 -2.0845244 -438.5249 0 1411000 -438.5249 -438.5249 0.0065656979 -0.0031091567 0.012964086 0.0098421641 -438.5249 0 1411100 -438.5249 -438.5249 0.0098394328 0.0072694952 0.0051122547 0.017136549 -438.5249 0 1411200 -438.5249 -438.5249 0.0036376459 0.0067690397 0.0003771914 0.0037667066 -438.5249 0 1411300 -438.5249 -438.5249 0.0013017174 0.00047407406 0.0011823063 0.0022487719 -438.5249 0 1411327 -438.5249 -438.5249 -2.5857633e-05 6.9506966e-05 1.2300019e-05 -0.00015937989 -438.5249 0 Loop time of 0.332563 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 = -438.524354479 -438.524896421 -438.524896421 Force two-norm initial, final = 0.454112 1.21764e-06 Force max component initial, final = 0.404307 3.18434e-07 Final line search alpha, max atom move = 1 3.18434e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2578 | 0.2578 | 0.2578 | 0.0 | 77.52 Neigh | 0.019749 | 0.019749 | 0.019749 | 0.0 | 5.94 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 4.08 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.18 Other | | 0.04072 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1411327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411327 -438.50432 -438.50432 28.792062 -91.356529 -19.460982 197.1937 -438.50432 0 1411400 -438.50453 -438.50453 -4.9680549 -2.3805051 -6.5899916 -5.9336681 -438.50453 0 1411500 -438.50454 -438.50454 -0.82002671 -0.99520372 -0.62287046 -0.84200596 -438.50454 0 1411600 -438.50454 -438.50454 -0.05875677 0.068173142 0.032378339 -0.27682179 -438.50454 0 1411700 -438.50454 -438.50454 0.11594516 0.4688354 0.16645388 -0.28745382 -438.50454 0 1411800 -438.50454 -438.50454 0.00061795189 -0.0013736304 -0.00028541007 0.0035128961 -438.50454 0 1411900 -438.50454 -438.50454 2.457185e-05 -0.00013145256 -6.1686311e-05 0.00026685442 -438.50454 0 1412000 -438.50454 -438.50454 2.4087854e-05 -2.954076e-05 -2.0774567e-05 0.00012257889 -438.50454 0 1412100 -438.50454 -438.50454 -6.9195993e-08 -3.8892773e-07 9.9542759e-08 8.1796988e-08 -438.50454 0 1412200 -438.50454 -438.50454 -8.7396274e-10 2.7331412e-09 -2.5328295e-10 -5.1017464e-09 -438.50454 0 1412251 -438.50454 -438.50454 3.3735934e-09 4.0789307e-09 4.9203651e-09 1.1214846e-09 -438.50454 0 Loop time of 0.421609 on 1 procs for 924 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 = -438.504323677 -438.504538983 -438.504538983 Force two-norm initial, final = 0.274979 8.32967e-12 Force max component initial, final = 0.242881 6.06051e-12 Final line search alpha, max atom move = 1 6.06051e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33034 | 0.33034 | 0.33034 | 0.0 | 78.35 Neigh | 0.021543 | 0.021543 | 0.021543 | 0.0 | 5.11 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 4.04 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.19 Other | | 0.05174 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1412251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412251 -438.49756 -438.49756 6.3255294 -34.925302 -9.6811939 63.583084 -438.49756 0 1412300 -438.4976 -438.4976 -4.5783591 -5.3049551 -3.2353923 -5.19473 -438.4976 0 1412400 -438.4976 -438.4976 4.2433129 2.9672399 4.4666776 5.2960212 -438.4976 0 1412500 -438.4976 -438.4976 -0.32639558 -0.50381722 0.097945553 -0.57331509 -438.4976 0 1412600 -438.4976 -438.4976 -0.05846802 0.076435762 -0.18500561 -0.066834214 -438.4976 0 1412700 -438.4976 -438.4976 -0.089603569 -0.020610849 -0.013683584 -0.23451627 -438.4976 0 1412800 -438.4976 -438.4976 -0.049466451 -0.10390011 -0.043131609 -0.0013676384 -438.4976 0 1412900 -438.4976 -438.4976 -0.059027475 0.023790716 -0.047978234 -0.15289491 -438.4976 0 1413000 -438.4976 -438.4976 -0.033197771 -0.019450248 -0.0477303 -0.032412765 -438.4976 0 1413017 -438.4976 -438.4976 0.016681951 0.012361716 0.00081880878 0.036865328 -438.4976 0 Loop time of 0.425101 on 1 procs for 766 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 = -438.497561924 -438.497600815 -438.497600815 Force two-norm initial, final = 0.0934579 5.04426e-05 Force max component initial, final = 0.0783167 4.54064e-05 Final line search alpha, max atom move = 1 4.54064e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33775 | 0.33775 | 0.33775 | 0.0 | 79.45 Neigh | 0.0045381 | 0.0045381 | 0.0045381 | 0.0 | 1.07 Comm | 0.040852 | 0.040852 | 0.040852 | 0.0 | 9.61 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.14 Other | | 0.04119 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1413017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413017 -438.50379 -438.50379 -4.9799285 31.751923 8.9057137 -55.597422 -438.50379 0 1413100 -438.50383 -438.50383 0.30119527 -0.016897812 -0.20621065 1.1266943 -438.50383 0 1413200 -438.50383 -438.50383 1.3103378 1.8866591 0.89891302 1.1454413 -438.50383 0 1413300 -438.50383 -438.50383 0.021037903 0.043032559 0.0069485125 0.013132638 -438.50383 0 1413393 -438.50383 -438.50383 0.085770786 0.12819448 0.13646956 -0.0073516867 -438.50383 0 Loop time of 0.23454 on 1 procs for 376 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 = -438.503794035 -438.50382834 -438.50382834 Force two-norm initial, final = 0.082824 0.00023149 Force max component initial, final = 0.068481 0.000168093 Final line search alpha, max atom move = 1 0.000168093 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18558 | 0.18558 | 0.18558 | 0.0 | 79.12 Neigh | 0.0053489 | 0.0053489 | 0.0053489 | 0.0 | 2.28 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 9.68 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.12 Other | | 0.02056 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1413393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413393 -438.52325 -438.52325 -24.01416 89.684627 20.867651 -182.59476 -438.52325 0 1413400 -438.52335 -438.52335 -153.05219 -163.72875 -213.24064 -82.187177 -438.52335 0 1413500 -438.52344 -438.52344 -5.7466258 -5.780257 -9.6524374 -1.807183 -438.52344 0 1413600 -438.52345 -438.52345 -1.2667495 -3.5317385 -0.16738072 -0.10112935 -438.52345 0 1413700 -438.52345 -438.52345 0.0063617103 0.1192119 -0.2208449 0.12071813 -438.52345 0 1413800 -438.52345 -438.52345 0.0036669807 0.025650074 0.001440176 -0.016089308 -438.52345 0 1413900 -438.52345 -438.52345 0.00016588008 1.7414032e-05 0.00015277189 0.0003274543 -438.52345 0 1414000 -438.52345 -438.52345 -1.4616568e-06 -1.3157692e-06 -1.5686227e-06 -1.5005784e-06 -438.52345 0 1414080 -438.52345 -438.52345 1.5794071e-08 2.3286212e-09 7.0443498e-08 -2.5389905e-08 -438.52345 0 Loop time of 0.458834 on 1 procs for 687 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.523253213 -438.523446253 -438.523446253 Force two-norm initial, final = 0.257473 9.25278e-11 Force max component initial, final = 0.224906 8.67648e-11 Final line search alpha, max atom move = 1 8.67648e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33541 | 0.33541 | 0.33541 | 0.0 | 73.10 Neigh | 0.018816 | 0.018816 | 0.018816 | 0.0 | 4.10 Comm | 0.028852 | 0.028852 | 0.028852 | 0.0 | 6.29 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.13 Other | | 0.07504 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1414080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414080 -438.55665 -438.55665 -45.153808 145.95178 24.686338 -306.09954 -438.55665 0 1414100 -438.55708 -438.55708 -71.183013 -47.633562 -41.673569 -124.24191 -438.55708 0 1414200 -438.55715 -438.55715 -10.103239 -3.4405243 -18.222643 -8.6465499 -438.55715 0 1414300 -438.55715 -438.55715 1.1240723 0.87804742 0.2674283 2.2267412 -438.55715 0 1414400 -438.55715 -438.55715 -0.28533148 -0.17305074 -0.24470552 -0.43823817 -438.55715 0 1414500 -438.55715 -438.55715 -0.016495789 -0.038186946 0.040656852 -0.051957273 -438.55715 0 1414600 -438.55715 -438.55715 -0.022325734 -0.016893235 -0.031321905 -0.018762061 -438.55715 0 1414700 -438.55715 -438.55715 -0.0094998996 0.0044190617 -0.046905483 0.013986723 -438.55715 0 1414800 -438.55715 -438.55715 -0.0041747602 -0.0043559265 -0.0037190153 -0.0044493389 -438.55715 0 1414884 -438.55715 -438.55715 2.7271206e-05 -1.3180055e-06 1.6485104e-05 6.6646521e-05 -438.55715 0 Loop time of 0.382229 on 1 procs for 804 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 = -438.556651305 -438.55715087 -438.55715087 Force two-norm initial, final = 0.427282 1.07191e-07 Force max component initial, final = 0.37702 8.20985e-08 Final line search alpha, max atom move = 1 8.20985e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29886 | 0.29886 | 0.29886 | 0.0 | 78.19 Neigh | 0.022057 | 0.022057 | 0.022057 | 0.0 | 5.77 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 3.98 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.05 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.18 Other | | 0.04523 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1414884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414884 -438.60431 -438.60431 -45.825462 219.45853 39.822893 -396.75781 -438.60431 0 1414900 -438.60498 -438.60498 -7.1843174 16.367701 37.27543 -75.196084 -438.60498 0 1415000 -438.60514 -438.60514 -1.7201816 -13.470749 2.0331405 6.277064 -438.60514 0 1415100 -438.60514 -438.60514 2.9389684 0.090401991 5.4460338 3.2804694 -438.60514 0 1415200 -438.60515 -438.60515 0.12879853 0.10877802 -0.11410816 0.39172574 -438.60515 0 1415300 -438.60515 -438.60515 -0.0052685158 0.015630271 -0.020314241 -0.011121578 -438.60515 0 1415400 -438.60515 -438.60515 -0.00041470114 -0.00023314862 -0.0003383491 -0.00067260569 -438.60515 0 1415500 -438.60515 -438.60515 -6.877839e-06 2.0166182e-05 -3.2226161e-05 -8.5735382e-06 -438.60515 0 1415542 -438.60515 -438.60515 -6.0163593e-05 -5.7326556e-05 -6.4161077e-05 -5.9003145e-05 -438.60515 0 Loop time of 0.342039 on 1 procs for 658 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 = -438.604312601 -438.60514546 -438.60514546 Force two-norm initial, final = 0.570758 1.28535e-07 Force max component initial, final = 0.48866 7.90204e-08 Final line search alpha, max atom move = 1 7.90204e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.269 | 0.269 | 0.269 | 0.0 | 78.65 Neigh | 0.021985 | 0.021985 | 0.021985 | 0.0 | 6.43 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 3.75 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.05 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.16 Other | | 0.03752 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1415542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415542 -438.66514 -438.66514 -14.957211 311.99777 84.351751 -441.22116 -438.66514 0 1415600 -438.66615 -438.66615 4.419935 20.288754 21.010605 -28.039554 -438.66615 0 1415700 -438.66619 -438.66619 3.5663386 3.4583872 6.0825341 1.1580947 -438.66619 0 1415800 -438.6662 -438.6662 0.96893015 1.9613976 0.72833012 0.2170627 -438.6662 0 1415900 -438.6662 -438.6662 0.37938645 0.45666797 0.78146864 -0.099977264 -438.6662 0 1416000 -438.6662 -438.6662 -0.00039702906 -0.00042662945 -0.00060235744 -0.00016210029 -438.6662 0 1416100 -438.6662 -438.6662 4.8971591e-06 4.5020655e-07 -1.5757142e-05 2.9998413e-05 -438.6662 0 1416174 -438.6662 -438.6662 1.6547738e-06 3.5888348e-06 -4.1708013e-07 1.7925667e-06 -438.6662 0 Loop time of 0.535914 on 1 procs for 632 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 = -438.665138755 -438.666204088 -438.666204088 Force two-norm initial, final = 0.683768 4.97162e-09 Force max component initial, final = 0.543394 4.41846e-09 Final line search alpha, max atom move = 1 4.41846e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39695 | 0.39695 | 0.39695 | 0.0 | 74.07 Neigh | 0.07294 | 0.07294 | 0.07294 | 0.0 | 13.61 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 2.52 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.10 Other | | 0.0519 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1416174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416174 -438.73749 -438.73749 48.98501 430.00228 152.41078 -435.45802 -438.73749 0 1416200 -438.73847 -438.73847 -25.874008 -17.434803 -33.404882 -26.782339 -438.73847 0 1416300 -438.73858 -438.73858 1.3074365 1.9584955 1.9657889 -0.0019748581 -438.73858 0 1416400 -438.7386 -438.7386 0.13218338 1.6198412 -0.21668211 -1.0066089 -438.7386 0 1416500 -438.7386 -438.7386 -0.16251496 0.07071247 0.26908681 -0.82734415 -438.7386 0 1416600 -438.7386 -438.7386 -0.088618562 -0.14454019 0.023695543 -0.14501104 -438.7386 0 1416700 -438.7386 -438.7386 -0.17561752 -0.35048065 -0.081159851 -0.095212043 -438.7386 0 1416800 -438.7386 -438.7386 -0.037939855 -0.051078251 -0.02320898 -0.039532333 -438.7386 0 1416900 -438.7386 -438.7386 0.018829869 0.038813863 -0.029383154 0.047058899 -438.7386 0 1417000 -438.7386 -438.7386 0.0077496714 0.021691962 -0.00032359994 0.0018806517 -438.7386 0 1417100 -438.7386 -438.7386 0.0015285419 0.0053182675 -0.0018384445 0.0011058027 -438.7386 0 1417200 -438.7386 -438.7386 0.00098416878 0.0052797503 -0.0031099957 0.00078275171 -438.7386 0 1417300 -438.7386 -438.7386 -4.9969169e-07 -2.5138162e-07 -1.6310215e-06 3.833281e-07 -438.7386 0 1417400 -438.7386 -438.7386 -5.3752581e-10 -3.4226462e-08 2.2076949e-08 1.0536936e-08 -438.7386 0 1417465 -438.7386 -438.7386 1.3037192e-08 1.8268511e-08 7.905261e-09 1.2937804e-08 -438.7386 0 Loop time of 0.592772 on 1 procs for 1291 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 = -438.737490464 -438.738596517 -438.738596517 Force two-norm initial, final = 0.785 3.87723e-11 Force max component initial, final = 0.536275 2.24897e-11 Final line search alpha, max atom move = 1 2.24897e-11 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46716 | 0.46716 | 0.46716 | 0.0 | 78.81 Neigh | 0.029057 | 0.029057 | 0.029057 | 0.0 | 4.90 Comm | 0.024061 | 0.024061 | 0.024061 | 0.0 | 4.06 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.04 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.19 Other | | 0.07109 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 120 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 : 1417465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417465 -438.81914 -438.81914 64.787308 464.37523 178.72703 -448.74033 -438.81914 0 1417500 -438.82028 -438.82028 -1.5315117 1.2811704 10.986498 -16.862203 -438.82028 0 1417600 -438.82038 -438.82038 -1.4760419 -0.88880644 -1.6597877 -1.8795315 -438.82038 0 1417700 -438.82039 -438.82039 0.69000306 2.1000749 -0.1555984 0.12553269 -438.82039 0 1417800 -438.82039 -438.82039 -0.022164522 0.03498385 -0.12055569 0.019078274 -438.82039 0 1417900 -438.82039 -438.82039 -0.0052631942 -0.0019230346 -0.014649936 0.00078338777 -438.82039 0 1418000 -438.82039 -438.82039 -0.0012889869 0.00046503818 -0.0016068269 -0.002725172 -438.82039 0 1418100 -438.82039 -438.82039 -0.0032439123 -0.0024977509 -0.00094716743 -0.0062868187 -438.82039 0 1418200 -438.82039 -438.82039 -2.62507e-07 4.3918956e-05 -3.4606428e-05 -1.0100048e-05 -438.82039 0 1418300 -438.82039 -438.82039 1.2518645e-08 -1.3503556e-08 9.6251936e-08 -4.5192445e-08 -438.82039 0 1418400 -438.82039 -438.82039 -7.3021007e-09 -2.0290277e-09 -6.2401644e-09 -1.363711e-08 -438.82039 0 1418487 -438.82039 -438.82039 -1.3844529e-09 -2.5712861e-09 -3.0628856e-09 1.4808131e-09 -438.82039 0 Loop time of 0.665484 on 1 procs for 1022 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 = -438.819142048 -438.820386104 -438.820386104 Force two-norm initial, final = 0.833623 5.44645e-12 Force max component initial, final = 0.571886 3.77205e-12 Final line search alpha, max atom move = 1 3.77205e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55518 | 0.55518 | 0.55518 | 0.0 | 83.43 Neigh | 0.021296 | 0.021296 | 0.021296 | 0.0 | 3.20 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 3.00 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.04 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.14 Other | | 0.06784 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1418487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418487 -438.90248 -438.90248 1.6826299 379.02985 133.6662 -507.64816 -438.90248 0 1418500 -438.90366 -438.90366 -110.78169 -64.245431 -285.90455 17.8049 -438.90366 0 1418600 -438.90409 -438.90409 -9.4128362 -26.73099 -2.6326087 1.12509 -438.90409 0 1418700 -438.90411 -438.90411 -1.1626207 -1.6115302 -2.2246218 0.3482898 -438.90411 0 1418800 -438.90411 -438.90411 0.020621425 -0.030588811 -0.0069648205 0.099417906 -438.90411 0 1418900 -438.90411 -438.90411 0.0014020063 0.00075480742 0.0018826879 0.0015685237 -438.90411 0 1419000 -438.90411 -438.90411 3.6454134e-07 2.6781926e-06 -1.8366754e-06 2.5210681e-07 -438.90411 0 1419062 -438.90411 -438.90411 -2.4335245e-08 3.3051663e-08 -5.2541763e-08 -5.3515635e-08 -438.90411 0 Loop time of 0.368499 on 1 procs for 575 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 = -438.902475271 -438.904108251 -438.904108251 Force two-norm initial, final = 0.809725 3.03494e-10 Force max component initial, final = 0.625186 6.59324e-11 Final line search alpha, max atom move = 1 6.59324e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29222 | 0.29222 | 0.29222 | 0.0 | 79.30 Neigh | 0.030277 | 0.030277 | 0.030277 | 0.0 | 8.22 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 3.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.14 Other | | 0.03314 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 120 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 : 1419062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419062 -438.97221 -438.97221 -38.273643 317.94877 83.634592 -516.40429 -438.97221 0 1419100 -438.9738 -438.9738 -9.7376157 -9.3205937 -17.47662 -2.4156334 -438.9738 0 1419200 -438.97394 -438.97394 -6.8611777 -5.9858706 -5.5151264 -9.082536 -438.97394 0 1419300 -438.97395 -438.97395 1.6414638 0.76932688 2.2281275 1.9269369 -438.97395 0 1419400 -438.97395 -438.97395 -0.27044736 -0.16566691 -0.91248289 0.26680772 -438.97395 0 1419500 -438.97395 -438.97395 -0.0019582095 -0.0086684574 0.0016614569 0.0011323719 -438.97395 0 1419600 -438.97395 -438.97395 -0.0014218068 -0.0017553103 -0.0010865145 -0.0014235956 -438.97395 0 1419700 -438.97395 -438.97395 -3.857234e-05 -0.00013554713 0.00011323071 -9.3400603e-05 -438.97395 0 1419800 -438.97395 -438.97395 5.8179256e-06 6.2438337e-06 5.3629853e-06 5.8469578e-06 -438.97395 0 1419900 -438.97395 -438.97395 -3.3234109e-09 -1.1111283e-09 -3.0496721e-09 -5.8094323e-09 -438.97395 0 1419914 -438.97395 -438.97395 3.1845454e-09 3.5216711e-09 1.2375711e-08 -6.3437458e-09 -438.97395 0 Loop time of 0.802764 on 1 procs for 852 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 = -438.972206396 -438.973948927 -438.973948927 Force two-norm initial, final = 0.767783 1.87319e-11 Force max component initial, final = 0.635962 1.5241e-11 Final line search alpha, max atom move = 1 1.5241e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66123 | 0.66123 | 0.66123 | 0.0 | 82.37 Neigh | 0.041551 | 0.041551 | 0.041551 | 0.0 | 5.18 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 2.10 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.08207 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1419914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419914 -439.01426 -439.01426 93.59313 498.30256 120.95413 -338.47731 -439.01426 0 1420000 -439.01527 -439.01527 1.2146372 -0.30868523 -1.4858877 5.4384845 -439.01527 0 1420100 -439.01529 -439.01529 -7.1100222 -16.961101 -10.962979 6.594013 -439.01529 0 1420200 -439.01529 -439.01529 0.04027976 0.029017139 -0.086917001 0.17873914 -439.01529 0 1420300 -439.01529 -439.01529 0.028551755 -0.013945865 0.019236371 0.08036476 -439.01529 0 1420363 -439.01529 -439.01529 -0.026779979 -0.049422358 -0.025987326 -0.0049302535 -439.01529 0 Loop time of 0.40941 on 1 procs for 449 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 = -439.014255162 -439.015290958 -439.015290958 Force two-norm initial, final = 0.763535 9.59912e-05 Force max component initial, final = 0.613652 6.08353e-05 Final line search alpha, max atom move = 1 6.08353e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24896 | 0.24896 | 0.24896 | 0.0 | 60.81 Neigh | 0.066403 | 0.066403 | 0.066403 | 0.0 | 16.22 Comm | 0.041725 | 0.041725 | 0.041725 | 0.0 | 10.19 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.05179 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 108 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 : 1420363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420363 -439.02645 -439.02645 206.59051 580.85889 172.94291 -134.03027 -439.02645 0 1420400 -439.02674 -439.02674 -14.368281 -14.537409 -18.469045 -10.098388 -439.02674 0 1420500 -439.02675 -439.02675 0.74118796 0.47860791 0.98262308 0.76233287 -439.02675 0 1420600 -439.02675 -439.02675 -2.6055323 -0.42433243 -4.3255999 -3.0666645 -439.02675 0 1420700 -439.02675 -439.02675 0.18824924 0.20402689 0.1887271 0.17199373 -439.02675 0 1420800 -439.02675 -439.02675 -4.0364013e-05 -0.00062594229 0.00024003852 0.00026481173 -439.02675 0 1420885 -439.02675 -439.02675 -5.0030617e-07 9.2895005e-07 -1.7844164e-06 -6.4545212e-07 -439.02675 0 Loop time of 0.256531 on 1 procs for 522 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 = -439.026450332 -439.026751334 -439.026751334 Force two-norm initial, final = 0.765098 2.65263e-09 Force max component initial, final = 0.715358 2.19808e-09 Final line search alpha, max atom move = 1 2.19808e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2033 | 0.2033 | 0.2033 | 0.0 | 79.25 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 4.50 Comm | 0.0099638 | 0.0099638 | 0.0099638 | 0.0 | 3.88 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.04 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.18 Other | | 0.03116 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1420885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420885 -439.02745 -439.02745 114.06343 246.95359 178.33283 -83.096138 -439.02745 0 1420900 -439.02753 -439.02753 -31.392474 -31.803406 -46.879338 -15.494679 -439.02753 0 1421000 -439.02756 -439.02756 -7.2431117 -9.0986365 -12.138786 -0.49191217 -439.02756 0 1421100 -439.02756 -439.02756 -0.17314153 -0.19227218 -0.41201827 0.084865872 -439.02756 0 1421200 -439.02756 -439.02756 -0.24883255 -0.095252701 -0.37348162 -0.27776331 -439.02756 0 1421300 -439.02756 -439.02756 0.0034707234 0.0097642567 0.022756007 -0.022108094 -439.02756 0 1421400 -439.02756 -439.02756 0.00015701359 -3.4388866e-05 -0.0014099727 0.0019154023 -439.02756 0 1421500 -439.02756 -439.02756 2.6772648e-05 1.1398721e-05 0.00024722814 -0.00017830892 -439.02756 0 1421600 -439.02756 -439.02756 1.0124787e-05 9.7986628e-06 9.9641725e-06 1.0611525e-05 -439.02756 0 1421687 -439.02756 -439.02756 6.6354567e-09 -5.3282594e-09 2.5927659e-08 -6.9302901e-10 -439.02756 0 Loop time of 0.474348 on 1 procs for 802 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.027447506 -439.027562507 -439.027562507 Force two-norm initial, final = 0.389356 3.62331e-11 Force max component initial, final = 0.304175 3.1935e-11 Final line search alpha, max atom move = 1 3.1935e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37631 | 0.37631 | 0.37631 | 0.0 | 79.33 Neigh | 0.021007 | 0.021007 | 0.021007 | 0.0 | 4.43 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 3.55 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.04 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.17 Other | | 0.05922 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1421687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421687 -439.03902 -439.03902 -125.6683 -358.69095 171.83268 -190.14664 -439.03902 0 1421700 -439.03936 -439.03936 -11.22568 -32.189038 -19.339574 17.851573 -439.03936 0 1421800 -439.03964 -439.03964 -6.0965616 -6.9891439 -2.5559633 -8.7445776 -439.03964 0 1421900 -439.03965 -439.03965 -0.15472354 -3.6785798 7.0986135 -3.8842043 -439.03965 0 1422000 -439.03966 -439.03966 5.7630122 5.3621177 5.7621222 6.1647967 -439.03966 0 1422100 -439.03966 -439.03966 2.8437102 4.0936617 2.5897211 1.8477477 -439.03966 0 1422200 -439.03966 -439.03966 -0.0091588469 -0.016262224 -0.011808983 0.00059466554 -439.03966 0 1422300 -439.03966 -439.03966 -0.006462415 -0.010195828 -0.007446105 -0.0017453124 -439.03966 0 1422400 -439.03966 -439.03966 -0.0015800855 0.0022469656 0.0029185211 -0.0099057433 -439.03966 0 1422500 -439.03966 -439.03966 2.6283175e-07 1.1582187e-06 8.0292107e-08 -4.5001552e-07 -439.03966 0 1422600 -439.03966 -439.03966 -1.165039e-08 -1.4291631e-08 -1.0713111e-08 -9.9464294e-09 -439.03966 0 1422697 -439.03966 -439.03966 -3.4221978e-10 1.0178191e-08 -2.1800995e-10 -1.098684e-08 -439.03966 0 Loop time of 0.589332 on 1 procs for 1010 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 = -439.039023474 -439.039657918 -439.039657918 Force two-norm initial, final = 0.546477 1.86238e-11 Force max component initial, final = 0.441825 1.35329e-11 Final line search alpha, max atom move = 1 1.35329e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46138 | 0.46138 | 0.46138 | 0.0 | 78.29 Neigh | 0.030531 | 0.030531 | 0.030531 | 0.0 | 5.18 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 3.63 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.05 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.17 Other | | 0.07468 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1422697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422697 -439.05746 -439.05746 -250.88838 -756.58355 188.54367 -184.62527 -439.05746 0 1422700 -439.05787 -439.05787 -71.878023 -41.973585 -81.006385 -92.6541 -439.05787 0 1422800 -439.05834 -439.05834 2.071801 13.766611 -7.6392516 0.088043634 -439.05834 0 1422900 -439.05835 -439.05835 -0.94288746 -0.80246656 0.98812768 -3.0143235 -439.05835 0 1423000 -439.05835 -439.05835 -0.005981956 -0.0355866 0.0045161047 0.013124627 -439.05835 0 1423100 -439.05835 -439.05835 -0.0037816134 -0.0044966346 0.0019142728 -0.0087624783 -439.05835 0 1423200 -439.05835 -439.05835 -7.3458165e-05 -8.9221681e-05 -7.1788346e-05 -5.9364467e-05 -439.05835 0 1423300 -439.05835 -439.05835 -4.9379656e-07 -1.033426e-06 -7.6221983e-07 3.1425621e-07 -439.05835 0 1423400 -439.05835 -439.05835 -1.8091707e-08 5.5436886e-08 -9.0820477e-08 -1.889153e-08 -439.05835 0 1423449 -439.05835 -439.05835 8.3035618e-08 7.3495283e-08 6.6262959e-08 1.0934861e-07 -439.05835 0 Loop time of 0.698768 on 1 procs for 752 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 = -439.057459314 -439.058350878 -439.058350878 Force two-norm initial, final = 0.988725 1.90246e-10 Force max component initial, final = 0.931816 1.34647e-10 Final line search alpha, max atom move = 1 1.34647e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5363 | 0.5363 | 0.5363 | 0.0 | 76.75 Neigh | 0.043679 | 0.043679 | 0.043679 | 0.0 | 6.25 Comm | 0.030497 | 0.030497 | 0.030497 | 0.0 | 4.36 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.016479 | 0.016479 | 0.016479 | 0.0 | 2.36 Other | | 0.07162 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1423449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423449 -439.06293 -439.06293 -112.75899 -669.35615 248.54106 82.538133 -439.06293 0 1423500 -439.06382 -439.06382 5.693194 20.903473 11.000791 -14.824682 -439.06382 0 1423600 -439.06385 -439.06385 1.2627343 -5.1394549 3.7267859 5.2008718 -439.06385 0 1423700 -439.06385 -439.06385 4.5386675 9.8407258 -1.2562281 5.0315049 -439.06385 0 1423800 -439.06385 -439.06385 0.2334997 0.5083363 0.018019618 0.17414319 -439.06385 0 1423900 -439.06386 -439.06386 -0.00042389118 -0.0070879895 -0.010219631 0.016035947 -439.06386 0 1424000 -439.06386 -439.06386 5.1439334e-06 -0.00027049502 0.00035289442 -6.6967599e-05 -439.06386 0 1424100 -439.06386 -439.06386 -8.7085494e-08 -3.5330776e-06 2.6654774e-06 6.0634375e-07 -439.06386 0 1424200 -439.06386 -439.06386 1.9155891e-07 1.1219379e-07 2.4465509e-07 2.1782786e-07 -439.06386 0 1424270 -439.06386 -439.06386 1.1262284e-09 -1.577084e-08 -8.5133285e-09 2.7662853e-08 -439.06386 0 Loop time of 0.388889 on 1 procs for 821 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 = -439.062928205 -439.063858204 -439.063858204 Force two-norm initial, final = 0.888544 4.15969e-11 Force max component initial, final = 0.824231 3.40562e-11 Final line search alpha, max atom move = 1 3.40562e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28721 | 0.28721 | 0.28721 | 0.0 | 73.85 Neigh | 0.039594 | 0.039594 | 0.039594 | 0.0 | 10.18 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 4.29 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.05 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.17 Other | | 0.04451 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 156 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 : 1424270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424270 -439.04558 -439.04558 122.95784 -313.83066 273.91772 408.78646 -439.04558 0 1424300 -439.04714 -439.04714 -9.2538911 -23.359178 -16.823424 12.420929 -439.04714 0 1424400 -439.04733 -439.04733 -5.6913732 -2.864243 -9.6613666 -4.5485099 -439.04733 0 1424500 -439.04734 -439.04734 -1.4868979 -0.12647492 -0.99226349 -3.3419552 -439.04734 0 1424600 -439.04734 -439.04734 0.073516602 -0.10808024 0.30081803 0.027812011 -439.04734 0 1424700 -439.04734 -439.04734 -0.00038605179 0.00067638852 0.0012067667 -0.0030413106 -439.04734 0 1424800 -439.04734 -439.04734 -5.560486e-05 0.00023386229 1.9135565e-05 -0.00041981243 -439.04734 0 1424900 -439.04734 -439.04734 -4.2685208e-07 -6.1085307e-06 -4.0208629e-07 5.2300607e-06 -439.04734 0 1425000 -439.04734 -439.04734 3.5984142e-09 -1.0831434e-08 2.4437135e-08 -2.810458e-09 -439.04734 0 1425100 -439.04734 -439.04734 -1.4717068e-09 -3.0127434e-09 -8.3857905e-10 -5.6379779e-10 -439.04734 0 1425103 -439.04734 -439.04734 -2.8570249e-09 -1.2949764e-09 -1.5297436e-09 -5.7463548e-09 -439.04734 0 Loop time of 0.69089 on 1 procs for 833 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.045582105 -439.047337459 -439.047337459 Force two-norm initial, final = 0.732737 7.66309e-12 Force max component initial, final = 0.503351 7.07467e-12 Final line search alpha, max atom move = 1 7.07467e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52271 | 0.52271 | 0.52271 | 0.0 | 75.66 Neigh | 0.059523 | 0.059523 | 0.059523 | 0.0 | 8.62 Comm | 0.045018 | 0.045018 | 0.045018 | 0.0 | 6.52 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.06271 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 108 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 : 1425103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425103 -439.00754 -439.00754 254.04625 -25.11407 197.6276 589.62522 -439.00754 0 1425200 -439.01008 -439.01008 4.8767532 5.608281 6.1289329 2.8930458 -439.01008 0 1425300 -439.01013 -439.01013 -3.5797619 -3.8696408 -2.7078273 -4.1618175 -439.01013 0 1425400 -439.01013 -439.01013 -0.023679501 0.0012590524 0.0074828032 -0.079780357 -439.01013 0 1425500 -439.01013 -439.01013 -0.020892641 -0.015210802 -0.014924841 -0.032542282 -439.01013 0 1425600 -439.01013 -439.01013 0.0021072112 0.007888363 -0.00065059349 -0.00091613602 -439.01013 0 1425700 -439.01013 -439.01013 -8.2096096e-05 -0.00021874826 -6.9644764e-05 4.2104737e-05 -439.01013 0 1425800 -439.01013 -439.01013 1.5160556e-06 -1.3705178e-07 7.6034326e-06 -2.9182139e-06 -439.01013 0 1425900 -439.01013 -439.01013 -6.5123611e-08 4.3589596e-09 -1.0998824e-07 -8.9741547e-08 -439.01013 0 1426000 -439.01013 -439.01013 1.3352809e-08 1.3244224e-08 8.2792499e-09 1.8534953e-08 -439.01013 0 1426100 -439.01013 -439.01013 -2.6873787e-09 -3.9280349e-09 3.4462896e-09 -7.5803907e-09 -439.01013 0 1426106 -439.01013 -439.01013 -1.2898091e-09 -2.0866621e-09 1.0064755e-10 -1.8834128e-09 -439.01013 0 Loop time of 0.768024 on 1 procs for 1003 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.00753984 -439.010130464 -439.010130464 Force two-norm initial, final = 0.789151 3.6571e-12 Force max component initial, final = 0.726112 2.57088e-12 Final line search alpha, max atom move = 1 2.57088e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6043 | 0.6043 | 0.6043 | 0.0 | 78.68 Neigh | 0.034661 | 0.034661 | 0.034661 | 0.0 | 4.51 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 2.81 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.14 Other | | 0.1061 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 128 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 : 1426106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426106 -438.95392 -438.95392 176.2363 -26.401094 -0.98741138 556.0974 -438.95392 0 1426200 -438.95603 -438.95603 -3.0328919 -12.166325 4.3429576 -1.2753081 -438.95603 0 1426300 -438.95606 -438.95606 -1.7640925 -7.6013876 1.7169642 0.59214586 -438.95606 0 1426400 -438.95607 -438.95607 0.98909516 0.85453797 0.7159242 1.3968233 -438.95607 0 1426500 -438.95607 -438.95607 -0.35266654 -0.10820006 0.39585826 -1.3456578 -438.95607 0 1426600 -438.95607 -438.95607 -0.01493155 -0.0083207218 -0.008478798 -0.02799513 -438.95607 0 1426700 -438.95607 -438.95607 -0.00060462975 -0.00033316571 -0.00056279205 -0.0009179315 -438.95607 0 1426800 -438.95607 -438.95607 -2.5959672e-05 -6.1085561e-05 1.1426486e-05 -2.821994e-05 -438.95607 0 1426900 -438.95607 -438.95607 -6.7164816e-09 4.9133457e-08 -9.2189845e-08 2.2906943e-08 -438.95607 0 1426973 -438.95607 -438.95607 1.167866e-09 3.2400784e-09 -5.3416342e-10 7.9768287e-10 -438.95607 0 Loop time of 0.705575 on 1 procs for 867 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.953919346 -438.956070113 -438.956070113 Force two-norm initial, final = 0.706755 6.44909e-12 Force max component initial, final = 0.684953 3.99191e-12 Final line search alpha, max atom move = 1 3.99191e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5396 | 0.5396 | 0.5396 | 0.0 | 76.48 Neigh | 0.076561 | 0.076561 | 0.076561 | 0.0 | 10.85 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.86 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.12 Other | | 0.06819 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 160 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 : 1426973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426973 -438.89147 -438.89147 -44.681562 -277.41672 -216.01599 359.38803 -438.89147 0 1427000 -438.89226 -438.89226 4.005592 9.4894432 -1.4519146 3.9792474 -438.89226 0 1427100 -438.89236 -438.89236 8.24653 13.442522 5.3375364 5.9595316 -438.89236 0 1427200 -438.89237 -438.89237 0.46169263 0.30778467 0.34884971 0.72844352 -438.89237 0 1427300 -438.89237 -438.89237 1.0477226 1.4117576 0.57694246 1.1544678 -438.89237 0 1427400 -438.89237 -438.89237 0.055249059 0.048335087 0.034227967 0.083184124 -438.89237 0 1427500 -438.89237 -438.89237 -0.0068453735 -0.0096628502 -0.0019841992 -0.0088890712 -438.89237 0 1427600 -438.89237 -438.89237 0.0016826026 -0.00081901269 0.0068371241 -0.0009703035 -438.89237 0 1427700 -438.89237 -438.89237 -1.401027e-05 -1.9622498e-05 -6.8902562e-06 -1.5518055e-05 -438.89237 0 1427724 -438.89237 -438.89237 0.00078101806 0.00077262704 0.00079315548 0.00077727166 -438.89237 0 Loop time of 0.645658 on 1 procs for 751 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 = -438.891470659 -438.892369806 -438.892369806 Force two-norm initial, final = 0.627981 1.66748e-06 Force max component initial, final = 0.442721 9.77195e-07 Final line search alpha, max atom move = 1 9.77195e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5115 | 0.5115 | 0.5115 | 0.0 | 79.22 Neigh | 0.029423 | 0.029423 | 0.029423 | 0.0 | 4.56 Comm | 0.032085 | 0.032085 | 0.032085 | 0.0 | 4.97 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.12 Other | | 0.0717 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1427724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427724 -438.82866 -438.82866 -168.67738 -436.8445 -294.35907 225.17143 -438.82866 0 1427800 -438.829 -438.829 -1.7325895 -14.333131 6.6376585 2.497704 -438.829 0 1427900 -438.82901 -438.82901 1.0026576 0.70661553 1.1698874 1.1314699 -438.82901 0 1428000 -438.82901 -438.82901 0.34962658 0.11510934 0.64699747 0.28677294 -438.82901 0 1428100 -438.82901 -438.82901 -0.051804297 0.012398777 -0.14203555 -0.025776118 -438.82901 0 1428200 -438.82901 -438.82901 0.020178998 0.018705423 3.2946205e-05 0.041798625 -438.82901 0 1428300 -438.82901 -438.82901 0.0067310971 0.00057137136 0.033918493 -0.014296573 -438.82901 0 1428400 -438.82901 -438.82901 0.0015649872 0.0025084452 -0.0042087088 0.0063952252 -438.82901 0 1428500 -438.82901 -438.82901 -0.00036523775 -0.00021139263 -0.00043464157 -0.00044967906 -438.82901 0 1428600 -438.82901 -438.82901 1.9466501e-05 7.6583175e-05 -5.4062032e-06 -1.2777469e-05 -438.82901 0 1428700 -438.82901 -438.82901 -1.5870192e-06 3.6832955e-06 1.6797697e-05 -2.524205e-05 -438.82901 0 1428800 -438.82901 -438.82901 -4.2044612e-06 -5.2641043e-06 -3.0134182e-06 -4.3358611e-06 -438.82901 0 1428900 -438.82901 -438.82901 -6.346989e-08 -5.9265279e-08 -8.2559912e-08 -4.858448e-08 -438.82901 0 1428975 -438.82901 -438.82901 1.2490106e-08 2.6545315e-08 2.7769643e-09 8.1480406e-09 -438.82901 0 Loop time of 1.26896 on 1 procs for 1251 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 = -438.828660565 -438.829011146 -438.829011146 Force two-norm initial, final = 0.707568 3.4467e-11 Force max component initial, final = 0.538132 3.27064e-11 Final line search alpha, max atom move = 1 3.27064e-11 Iterations, force evaluations = 1251 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 84.30 Neigh | 0.03696 | 0.03696 | 0.03696 | 0.0 | 2.91 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 1.96 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.10 Other | | 0.1359 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1428975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428975 -438.77303 -438.77303 -167.67786 -420.71031 -265.63805 183.31477 -438.77303 0 1429000 -438.77323 -438.77323 -11.911517 -51.600159 -13.310412 29.176021 -438.77323 0 1429100 -438.77325 -438.77325 -1.1810285 -0.44627148 -1.4099545 -1.6868594 -438.77325 0 1429200 -438.77326 -438.77326 -0.050420892 -0.075416134 -0.049305698 -0.026540844 -438.77326 0 1429300 -438.77326 -438.77326 -0.01892475 -0.02435669 -0.018183863 -0.014233695 -438.77326 0 1429400 -438.77326 -438.77326 -0.031568911 -0.043842201 -0.024600313 -0.02626422 -438.77326 0 1429500 -438.77326 -438.77326 -0.0086762305 0.023198823 -0.012207177 -0.037020338 -438.77326 0 1429600 -438.77326 -438.77326 -0.002342698 -0.0032518502 -0.0011778655 -0.0025983784 -438.77326 0 1429700 -438.77326 -438.77326 -0.00017489836 -0.00028073991 8.0916927e-05 -0.0003248721 -438.77326 0 1429800 -438.77326 -438.77326 2.4929023e-06 2.4023137e-06 2.6182611e-06 2.4581322e-06 -438.77326 0 1429843 -438.77326 -438.77326 -5.2870897e-09 2.6355316e-08 3.5540454e-08 -7.7757039e-08 -438.77326 0 Loop time of 0.555713 on 1 procs for 868 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.773027993 -438.773255145 -438.773255145 Force two-norm initial, final = 0.654203 1.88443e-10 Force max component initial, final = 0.51821 9.57423e-11 Final line search alpha, max atom move = 1 9.57423e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4807 | 0.4807 | 0.4807 | 0.0 | 86.50 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 1.95 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 2.73 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.04 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.14 Other | | 0.04807 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1429843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429843 -438.72759 -438.72759 -117.17669 -321.72841 -200.16935 170.36769 -438.72759 0 1429900 -438.72776 -438.72776 0.23400636 -2.8043717 1.2479495 2.2584412 -438.72776 0 1430000 -438.72776 -438.72776 0.76281183 2.2915247 1.7824666 -1.7855558 -438.72776 0 1430100 -438.72776 -438.72776 0.18019313 0.25493097 0.30578775 -0.020139333 -438.72776 0 1430200 -438.72776 -438.72776 -0.085369459 -0.52746331 0.012797963 0.25855697 -438.72776 0 1430219 -438.72776 -438.72776 0.032662602 0.082448614 0.0046583414 0.010880849 -438.72776 0 Loop time of 0.263657 on 1 procs for 376 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.727589837 -438.727762907 -438.727762907 Force two-norm initial, final = 0.512989 0.000125214 Force max component initial, final = 0.396253 0.000101562 Final line search alpha, max atom move = 1 0.000101562 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22107 | 0.22107 | 0.22107 | 0.0 | 83.85 Neigh | 0.014318 | 0.014318 | 0.014318 | 0.0 | 5.43 Comm | 0.0072587 | 0.0072587 | 0.0072587 | 0.0 | 2.75 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.13 Other | | 0.02058 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1430219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430219 -438.69488 -438.69488 -65.331759 -208.70701 -130.53918 143.25092 -438.69488 0 1430300 -438.69499 -438.69499 2.7051365 7.0857684 -2.5962351 3.6258762 -438.69499 0 1430400 -438.695 -438.695 -0.33802256 -0.41846738 -0.76715097 0.17155069 -438.695 0 1430500 -438.695 -438.695 0.16140805 0.21943101 0.12679873 0.13799442 -438.695 0 1430600 -438.695 -438.695 -0.011450542 0.19013601 -0.13214295 -0.09234468 -438.695 0 1430700 -438.695 -438.695 0.017276675 0.018071062 0.034785614 -0.0010266513 -438.695 0 1430800 -438.695 -438.695 0.0011152643 0.0016798652 0.00076420256 0.00090172518 -438.695 0 1430900 -438.695 -438.695 0.00021726193 0.00026662387 0.00017451153 0.0002106504 -438.695 0 1431000 -438.695 -438.695 3.7944218e-08 -2.681156e-09 -5.2918704e-07 6.4570085e-07 -438.695 0 1431100 -438.695 -438.695 -9.3978595e-09 -7.1639428e-09 -1.4315133e-08 -6.7145027e-09 -438.695 0 1431188 -438.695 -438.695 -3.1002892e-09 1.0864061e-09 -2.638604e-09 -7.7486696e-09 -438.695 0 Loop time of 0.590737 on 1 procs for 969 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.694883379 -438.694995803 -438.694995803 Force two-norm initial, final = 0.35231 1.03081e-11 Force max component initial, final = 0.257036 9.54119e-12 Final line search alpha, max atom move = 1 9.54119e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49979 | 0.49979 | 0.49979 | 0.0 | 84.60 Neigh | 0.014979 | 0.014979 | 0.014979 | 0.0 | 2.54 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 3.04 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.15 Other | | 0.05699 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 58 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 : 1431188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431188 -438.67756 -438.67756 -21.547745 -96.461321 -58.198324 90.016411 -438.67756 0 1431200 -438.6776 -438.6776 -5.4901011 -10.987524 -5.5863657 0.10358669 -438.6776 0 1431300 -438.67761 -438.67761 -3.5056065 -2.5742723 -5.3092929 -2.6332543 -438.67761 0 1431400 -438.67761 -438.67761 0.7764586 1.0503382 0.36268256 0.91635506 -438.67761 0 1431500 -438.67761 -438.67761 -0.020458695 -0.017459689 -0.043028605 -0.00088779023 -438.67761 0 1431600 -438.67761 -438.67761 -0.0024589019 -0.0015050202 -0.0028154 -0.0030562856 -438.67761 0 1431700 -438.67761 -438.67761 -8.1125599e-06 -2.4134443e-05 -3.044126e-05 3.0238023e-05 -438.67761 0 1431792 -438.67761 -438.67761 -4.6574008e-08 -1.8249001e-06 3.4301629e-07 1.3421617e-06 -438.67761 0 Loop time of 0.61315 on 1 procs for 604 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.677562478 -438.677613226 -438.677613226 Force two-norm initial, final = 0.179255 2.86271e-09 Force max component initial, final = 0.118795 2.24754e-09 Final line search alpha, max atom move = 1 2.24754e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46782 | 0.46782 | 0.46782 | 0.0 | 76.30 Neigh | 0.042055 | 0.042055 | 0.042055 | 0.0 | 6.86 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 1.94 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.0907 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 44 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 : 1431792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431792 -438.67727 -438.67727 -0.41812069 -1.801224 -1.3724862 1.9193481 -438.67727 0 1431800 -438.67728 -438.67728 -5.3617735 8.329123 -2.1653804 -22.249063 -438.67728 0 1431900 -438.67728 -438.67728 -1.4958313 -2.1598703 -1.0763426 -1.2512811 -438.67728 0 1432000 -438.67728 -438.67728 -0.016717053 -0.10231058 0.010937874 0.041221542 -438.67728 0 1432100 -438.67728 -438.67728 0.013705391 0.013092683 0.028745953 -0.00072246398 -438.67728 0 1432200 -438.67728 -438.67728 -0.043873748 -0.020661352 -0.053546368 -0.057413523 -438.67728 0 1432300 -438.67728 -438.67728 4.571788e-06 -0.00029133009 0.00011600797 0.00018903748 -438.67728 0 1432400 -438.67728 -438.67728 -7.2493596e-06 -6.8871384e-06 -7.0771768e-06 -7.7837635e-06 -438.67728 0 1432500 -438.67728 -438.67728 -1.1181545e-07 -5.8774817e-08 -6.7579078e-08 -2.0909246e-07 -438.67728 0 1432600 -438.67728 -438.67728 -1.2907291e-09 -4.2747639e-09 -4.3495179e-09 4.7520943e-09 -438.67728 0 1432676 -438.67728 -438.67728 9.7624927e-10 3.1913168e-09 -5.7891993e-10 3.1635098e-10 -438.67728 0 Loop time of 0.840469 on 1 procs for 884 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 = -438.677269117 -438.677283861 -438.677283861 Force two-norm initial, final = 0.0146184 5.2953e-12 Force max component initial, final = 0.00513941 3.93016e-12 Final line search alpha, max atom move = 1 3.93016e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68632 | 0.68632 | 0.68632 | 0.0 | 81.66 Neigh | 0.0054455 | 0.0054455 | 0.0054455 | 0.0 | 0.65 Comm | 0.032823 | 0.032823 | 0.032823 | 0.0 | 3.91 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.10 Other | | 0.1148 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1432676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432676 -438.69399 -438.69399 20.719183 91.97843 55.153322 -84.974204 -438.69399 0 1432700 -438.69403 -438.69403 -20.202435 -28.392778 -7.2920013 -24.922525 -438.69403 0 1432800 -438.69404 -438.69404 -0.11750583 0.2134595 -0.2090811 -0.35689591 -438.69404 0 1432900 -438.69404 -438.69404 0.14428126 0.07008785 0.30408266 0.058673286 -438.69404 0 1433000 -438.69404 -438.69404 0.11571411 -0.029184996 0.17849355 0.19783376 -438.69404 0 1433100 -438.69404 -438.69404 -0.010573533 -0.015860077 0.00051463234 -0.016375154 -438.69404 0 1433151 -438.69404 -438.69404 0.0029685141 0.0093521613 -0.0043535196 0.0039069007 -438.69404 0 Loop time of 0.46002 on 1 procs for 475 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.693990319 -438.69403692 -438.69403692 Force two-norm initial, final = 0.170111 1.56164e-05 Force max component initial, final = 0.113273 1.15167e-05 Final line search alpha, max atom move = 1 1.15167e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39925 | 0.39925 | 0.39925 | 0.0 | 86.79 Neigh | 0.020868 | 0.020868 | 0.020868 | 0.0 | 4.54 Comm | 0.0095127 | 0.0095127 | 0.0095127 | 0.0 | 2.07 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.02981 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1433151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433151 -438.72615 -438.72615 66.213973 203.15886 127.25814 -131.77508 -438.72615 0 1433200 -438.72624 -438.72624 -3.0158271 -1.9852152 -3.6970049 -3.3652611 -438.72624 0 1433300 -438.72625 -438.72625 -0.58448835 2.4009079 -0.42768237 -3.7266905 -438.72625 0 1433400 -438.72625 -438.72625 -0.11217608 0.11985052 -0.13947672 -0.31690204 -438.72625 0 1433500 -438.72625 -438.72625 -0.19087701 -0.19070039 -0.085467907 -0.29646274 -438.72625 0 1433570 -438.72625 -438.72625 0.0025993658 -0.007294614 0.0093217025 0.005771009 -438.72625 0 Loop time of 0.462716 on 1 procs for 419 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 = -438.726148749 -438.726248586 -438.726248586 Force two-norm initial, final = 0.338305 2.02554e-05 Force max component initial, final = 0.250195 1.14797e-05 Final line search alpha, max atom move = 1 1.14797e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36951 | 0.36951 | 0.36951 | 0.0 | 79.86 Neigh | 0.027239 | 0.027239 | 0.027239 | 0.0 | 5.89 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 4.66 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.0439 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 52 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 : 1433570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433570 -438.7711 -438.7711 120.62986 315.98161 197.88739 -151.97943 -438.7711 0 1433600 -438.77124 -438.77124 -19.048141 -17.43478 -19.874669 -19.834975 -438.77124 0 1433700 -438.77125 -438.77125 4.2380551 3.2280834 4.4915121 4.9945697 -438.77125 0 1433800 -438.77125 -438.77125 -0.032164072 -0.042319244 -0.024405946 -0.029767027 -438.77125 0 1433900 -438.77125 -438.77125 0.006748064 0.037290976 -0.007964888 -0.0090818962 -438.77125 0 1433994 -438.77125 -438.77125 -0.0008838298 -0.00066240729 -0.0013026219 -0.00068646018 -438.77125 0 Loop time of 0.272023 on 1 procs for 424 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 = -438.7711041 -438.771252989 -438.771252989 Force two-norm initial, final = 0.496951 2.17725e-06 Force max component initial, final = 0.389152 1.60425e-06 Final line search alpha, max atom move = 1 1.60425e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22693 | 0.22693 | 0.22693 | 0.0 | 83.42 Neigh | 0.011088 | 0.011088 | 0.011088 | 0.0 | 4.08 Comm | 0.0085478 | 0.0085478 | 0.0085478 | 0.0 | 3.14 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.14 Other | | 0.025 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1433994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433994 -438.82635 -438.82635 175.15833 415.55395 264.33041 -154.40938 -438.82635 0 1434000 -438.82647 -438.82647 4.4674761 -25.402919 39.037073 -0.23172523 -438.82647 0 1434100 -438.82654 -438.82654 -0.91399241 -0.57165139 0.31742186 -2.4877477 -438.82654 0 1434200 -438.82654 -438.82654 0.030603684 0.078544173 -0.017921561 0.031188441 -438.82654 0 1434280 -438.82654 -438.82654 0.05834715 -0.020009429 0.05741494 0.13763594 -438.82654 0 Loop time of 0.172088 on 1 procs for 286 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 = -438.826351695 -438.8265381 -438.8265381 Force two-norm initial, final = 0.636503 0.000215216 Force max component initial, final = 0.511814 0.000169578 Final line search alpha, max atom move = 1 0.000169578 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1251 | 0.1251 | 0.1251 | 0.0 | 72.69 Neigh | 0.019469 | 0.019469 | 0.019469 | 0.0 | 11.31 Comm | 0.007165 | 0.007165 | 0.007165 | 0.0 | 4.16 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.17 Other | | 0.02001 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1434280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434280 -438.88921 -438.88921 176.78376 428.13201 291.79373 -189.57445 -438.88921 0 1434300 -438.88945 -438.88945 7.9854961 20.283509 7.816696 -4.1437166 -438.88945 0 1434400 -438.88948 -438.88948 3.4005707 0.82529541 9.7924791 -0.41606248 -438.88948 0 1434500 -438.88948 -438.88948 0.20151668 -0.67921772 0.54975103 0.73401672 -438.88948 0 1434600 -438.88948 -438.88948 0.010211474 -0.0041787006 0.011525365 0.023287757 -438.88948 0 1434700 -438.88948 -438.88948 0.0067164516 0.0062791647 0.0074278017 0.0064423885 -438.88948 0 1434800 -438.88948 -438.88948 7.0881525e-06 8.6578318e-05 -7.9878091e-05 1.456423e-05 -438.88948 0 1434863 -438.88948 -438.88948 -2.3578518e-07 -4.7055701e-06 3.248694e-06 7.4952053e-07 -438.88948 0 Loop time of 0.324947 on 1 procs for 583 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 = -438.889205067 -438.889482424 -438.889482424 Force two-norm initial, final = 0.681 1.44273e-08 Force max component initial, final = 0.527356 5.79513e-09 Final line search alpha, max atom move = 1 5.79513e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26257 | 0.26257 | 0.26257 | 0.0 | 80.81 Neigh | 0.014346 | 0.014346 | 0.014346 | 0.0 | 4.41 Comm | 0.011414 | 0.011414 | 0.011414 | 0.0 | 3.51 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.16 Other | | 0.03598 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 49 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 : 1434863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434863 -438.95217 -438.95217 58.649157 261.37478 222.30261 -307.72992 -438.95217 0 1434900 -438.95282 -438.95282 -2.5831733 -2.9682331 -5.9362944 1.1550075 -438.95282 0 1435000 -438.95286 -438.95286 -3.1131177 -4.7134252 -2.2416545 -2.3842733 -438.95286 0 1435100 -438.95287 -438.95287 -1.5344299 0.0017694034 -0.92694903 -3.67811 -438.95287 0 1435200 -438.95287 -438.95287 0.37779152 0.64209226 0.19059718 0.30068512 -438.95287 0 1435300 -438.95287 -438.95287 0.039840373 0.024817234 0.045048548 0.049655338 -438.95287 0 1435391 -438.95287 -438.95287 1.4066361e-06 -0.00027899471 -0.0016021275 0.0018853421 -438.95287 0 Loop time of 0.316746 on 1 procs for 528 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 = -438.952171268 -438.95286874 -438.95286874 Force two-norm initial, final = 0.57473 3.29643e-06 Force max component initial, final = 0.379087 2.32326e-06 Final line search alpha, max atom move = 1 2.32326e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22906 | 0.22906 | 0.22906 | 0.0 | 72.32 Neigh | 0.043764 | 0.043764 | 0.043764 | 0.0 | 13.82 Comm | 0.011888 | 0.011888 | 0.011888 | 0.0 | 3.75 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.06 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.15 Other | | 0.03138 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1435391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435391 -439.00486 -439.00486 -144.49708 4.7629494 33.754621 -472.00882 -439.00486 0 1435400 -439.00611 -439.00611 -34.355958 -41.669751 -38.14891 -23.249213 -439.00611 0 1435500 -439.00648 -439.00648 5.6733298 -4.9637619 10.185602 11.798149 -439.00648 0 1435600 -439.0065 -439.0065 -1.4425458 -2.0798693 -1.5030652 -0.744703 -439.0065 0 1435700 -439.0065 -439.0065 -0.0416024 0.012886172 0.037670494 -0.17536387 -439.0065 0 1435800 -439.0065 -439.0065 0.0025366198 0.010537003 0.013466662 -0.016393806 -439.0065 0 1435900 -439.0065 -439.0065 0.0007296186 0.0071931027 0.0066764242 -0.011680671 -439.0065 0 1435905 -439.0065 -439.0065 -0.022934847 -0.018041765 -0.020382687 -0.030380089 -439.0065 0 Loop time of 0.364536 on 1 procs for 514 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 = -439.004856941 -439.006497284 -439.006497284 Force two-norm initial, final = 0.600108 5.04653e-05 Force max component initial, final = 0.581476 3.74316e-05 Final line search alpha, max atom move = 1 3.74316e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26305 | 0.26305 | 0.26305 | 0.0 | 72.16 Neigh | 0.038198 | 0.038198 | 0.038198 | 0.0 | 10.48 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.91 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.04 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.18 Other | | 0.04824 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 135 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 : 1435905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435905 -439.0412 -439.0412 -208.5864 14.709864 -141.7362 -498.73285 -439.0412 0 1436000 -439.04313 -439.04313 9.7308777 -0.59138217 15.891259 13.892757 -439.04313 0 1436100 -439.04316 -439.04316 2.4586436 3.9881472 1.1225921 2.2651916 -439.04316 0 1436200 -439.04316 -439.04316 -0.030573737 0.11310413 -0.042090982 -0.16273436 -439.04316 0 1436300 -439.04316 -439.04316 1.1503492e-05 -4.9281083e-05 1.8136082e-05 6.5655479e-05 -439.04316 0 1436400 -439.04316 -439.04316 -1.2959051e-05 1.9180507e-05 -1.5950435e-05 -4.2107226e-05 -439.04316 0 1436436 -439.04316 -439.04316 3.2036818e-08 7.4984277e-07 -6.322839e-07 -2.1448417e-08 -439.04316 0 Loop time of 0.343662 on 1 procs for 531 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 = -439.041203083 -439.043158867 -439.043158867 Force two-norm initial, final = 0.656588 1.22666e-09 Force max component initial, final = 0.614331 9.23276e-10 Final line search alpha, max atom move = 1 9.23276e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23972 | 0.23972 | 0.23972 | 0.0 | 69.76 Neigh | 0.050419 | 0.050419 | 0.050419 | 0.0 | 14.67 Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 4.21 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.17 Other | | 0.03835 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1436436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436436 -439.05825 -439.05825 -92.371104 312.98383 -233.35608 -356.74106 -439.05825 0 1436500 -439.05952 -439.05952 -8.0724672 -15.885924 -3.0623013 -5.2691766 -439.05952 0 1436600 -439.05955 -439.05955 -0.9151836 0.62486865 1.8212196 -5.191639 -439.05955 0 1436700 -439.05955 -439.05955 -0.53941285 -1.8770467 1.7641868 -1.5053787 -439.05955 0 1436800 -439.05955 -439.05955 1.156307 1.1753518 0.1064255 2.1871438 -439.05955 0 1436900 -439.05955 -439.05955 0.00013073517 0.0014657108 0.00067052334 -0.0017440286 -439.05955 0 1437000 -439.05955 -439.05955 -0.00064535108 -0.00078052232 -0.0004926865 -0.00066284441 -439.05955 0 1437100 -439.05955 -439.05955 -1.767428e-07 -1.5665486e-06 -7.7786562e-07 1.8141859e-06 -439.05955 0 1437200 -439.05955 -439.05955 -5.5763008e-09 9.4966935e-08 1.9840331e-08 -1.3153617e-07 -439.05955 0 1437300 -439.05955 -439.05955 -3.8642732e-09 -7.3765751e-09 -1.4492193e-08 1.0275949e-08 -439.05955 0 1437400 -439.05955 -439.05955 1.849827e-09 1.8674323e-09 1.8562468e-09 1.8258019e-09 -439.05955 0 1437462 -439.05955 -439.05955 2.28365e-09 2.7604279e-09 3.377741e-09 7.1278123e-10 -439.05955 0 Loop time of 0.739539 on 1 procs for 1026 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 = -439.058245112 -439.059553458 -439.059553458 Force two-norm initial, final = 0.660523 5.5836e-12 Force max component initial, final = 0.439354 4.16121e-12 Final line search alpha, max atom move = 1 4.16121e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53099 | 0.53099 | 0.53099 | 0.0 | 71.80 Neigh | 0.049282 | 0.049282 | 0.049282 | 0.0 | 6.66 Comm | 0.04379 | 0.04379 | 0.04379 | 0.0 | 5.92 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.04 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.15 Other | | 0.1141 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1437462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437462 -439.05415 -439.05415 101.91689 665.08468 -241.72212 -117.6119 -439.05415 0 1437500 -439.05488 -439.05488 -57.62404 -42.359398 -60.344824 -70.167899 -439.05488 0 1437600 -439.0549 -439.0549 0.73058194 2.0341082 2.6641089 -2.5064712 -439.0549 0 1437700 -439.05492 -439.05492 -1.2848302 -3.1642277 -1.2934798 0.60321686 -439.05492 0 1437800 -439.05492 -439.05492 -0.063543954 -0.12012419 -0.057762906 -0.012744765 -439.05492 0 1437900 -439.05492 -439.05492 -0.0085099905 -0.0060611834 0.043700665 -0.063169453 -439.05492 0 1438000 -439.05492 -439.05492 -0.011969112 -0.01906244 -0.0022060345 -0.014638862 -439.05492 0 1438100 -439.05492 -439.05492 -0.00013947764 0.001692542 -0.001517948 -0.00059302683 -439.05492 0 1438200 -439.05492 -439.05492 -8.7158821e-06 -0.00066052276 0.00060312623 3.1248881e-05 -439.05492 0 1438300 -439.05492 -439.05492 -6.810692e-08 -8.667785e-08 -7.0368301e-08 -4.7274608e-08 -439.05492 0 1438400 -439.05492 -439.05492 7.1130521e-09 8.1831568e-09 6.9942013e-09 6.1617983e-09 -439.05492 0 1438475 -439.05492 -439.05492 3.5510356e-09 -5.061165e-10 5.6341273e-09 5.525096e-09 -439.05492 0 Loop time of 0.793486 on 1 procs for 1013 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 = -439.054151728 -439.054920671 -439.054920671 Force two-norm initial, final = 0.885313 1.09899e-11 Force max component initial, final = 0.819012 6.94222e-12 Final line search alpha, max atom move = 1 6.94222e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57092 | 0.57092 | 0.57092 | 0.0 | 71.95 Neigh | 0.095798 | 0.095798 | 0.095798 | 0.0 | 12.07 Comm | 0.0319 | 0.0319 | 0.0319 | 0.0 | 4.02 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.12 Other | | 0.0937 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1438475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438475 -439.03692 -439.03692 203.08795 722.9963 -194.53955 80.807111 -439.03692 0 1438500 -439.03753 -439.03753 -23.66067 -21.696141 -14.548304 -34.737564 -439.03753 0 1438600 -439.03759 -439.03759 -0.37654172 4.5093893 -16.564776 10.925762 -439.03759 0 1438700 -439.0376 -439.0376 -1.132239 -0.68721936 -1.5541649 -1.1553329 -439.0376 0 1438800 -439.0376 -439.0376 0.020134395 -0.0068677237 -0.024232368 0.091503275 -439.0376 0 1438900 -439.0376 -439.0376 0.19744259 0.16083869 0.25120249 0.18028661 -439.0376 0 1439000 -439.0376 -439.0376 0.21080603 0.22152237 0.17244126 0.23845446 -439.0376 0 1439100 -439.0376 -439.0376 0.13137229 0.20772438 -0.043308576 0.22970108 -439.0376 0 1439200 -439.0376 -439.0376 0.16468268 0.1137605 0.23679908 0.14348845 -439.0376 0 1439300 -439.0376 -439.0376 -0.0038184293 -0.0063216835 -0.0003608986 -0.0047727057 -439.0376 0 1439333 -439.0376 -439.0376 0.0046509364 0.0057528484 -0.0012465027 0.0094464635 -439.0376 0 Loop time of 0.714594 on 1 procs for 858 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.036915289 -439.037596954 -439.037596954 Force two-norm initial, final = 0.928503 1.74282e-05 Force max component initial, final = 0.890361 1.16361e-05 Final line search alpha, max atom move = 1 1.16361e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54294 | 0.54294 | 0.54294 | 0.0 | 75.98 Neigh | 0.090901 | 0.090901 | 0.090901 | 0.0 | 12.72 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 2.29 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.06347 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1439333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439333 -439.02597 -439.02597 89.460998 356.31131 -173.83483 85.906515 -439.02597 0 1439400 -439.02642 -439.02642 -2.5001199 -0.80592893 -6.8470607 0.15263009 -439.02642 0 1439500 -439.02643 -439.02643 5.1873883 2.6540783 6.5367279 6.3713586 -439.02643 0 1439600 -439.02644 -439.02644 -3.2070837 -0.86594961 -6.8372373 -1.9180642 -439.02644 0 1439700 -439.02644 -439.02644 -0.22518716 0.45345091 -0.25419522 -0.87481718 -439.02644 0 1439800 -439.02644 -439.02644 0.13376501 0.094051409 0.14371833 0.16352528 -439.02644 0 1439900 -439.02644 -439.02644 0.085393792 0.16742025 0.029531163 0.059229962 -439.02644 0 1440000 -439.02644 -439.02644 0.1274159 0.1724874 0.057885702 0.15187461 -439.02644 0 1440100 -439.02644 -439.02644 0.021569275 0.021336477 0.015149129 0.02822222 -439.02644 0 1440200 -439.02644 -439.02644 0.0042924826 0.0051880768 0.0048230594 0.0028663116 -439.02644 0 1440300 -439.02644 -439.02644 0.0001242906 7.1140424e-05 4.9493791e-05 0.00025223759 -439.02644 0 1440400 -439.02644 -439.02644 -4.3391366e-07 -6.0519611e-07 -5.5892903e-07 -1.3761585e-07 -439.02644 0 1440500 -439.02644 -439.02644 -2.4556402e-08 -2.5503261e-08 -2.6355786e-08 -2.1810158e-08 -439.02644 0 1440600 -439.02644 -439.02644 -1.9632289e-08 -1.2848601e-08 -2.7343623e-08 -1.8704643e-08 -439.02644 0 1440700 -439.02644 -439.02644 3.8785344e-09 7.4766031e-09 3.276331e-09 8.8266906e-10 -439.02644 0 1440761 -439.02644 -439.02644 1.3991912e-09 5.6942206e-09 -2.7494516e-09 1.2528046e-09 -439.02644 0 Loop time of 1.0289 on 1 procs for 1428 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 = -439.025972155 -439.026440722 -439.026440722 Force two-norm initial, final = 0.501928 8.00812e-12 Force max component initial, final = 0.43887 7.01145e-12 Final line search alpha, max atom move = 1 7.01145e-12 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84216 | 0.84216 | 0.84216 | 0.0 | 81.85 Neigh | 0.025462 | 0.025462 | 0.025462 | 0.0 | 2.47 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 2.48 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.03 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.12 Other | | 0.1342 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1440761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440761 -439.02637 -439.02637 -144.61501 -234.86765 -183.95554 -15.021841 -439.02637 0 1440800 -439.02642 -439.02642 -11.45586 -7.457399 -15.48637 -11.423811 -439.02642 0 1440900 -439.02642 -439.02642 2.586869 5.6579864 -1.1770446 3.2796653 -439.02642 0 1441000 -439.02642 -439.02642 -0.021722699 -0.016863334 -0.1291755 0.080870738 -439.02642 0 1441100 -439.02642 -439.02642 0.073758337 0.067581017 0.065530624 0.088163371 -439.02642 0 1441200 -439.02642 -439.02642 -0.00067699935 -0.0013171356 -6.6042949e-05 -0.00064781951 -439.02642 0 1441300 -439.02642 -439.02642 -0.00064374079 -0.0011851822 -0.00016919975 -0.00057684045 -439.02642 0 1441333 -439.02642 -439.02642 9.8653654e-06 0.00017453631 -0.00011218929 -3.275092e-05 -439.02642 0 Loop time of 0.377378 on 1 procs for 572 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 = -439.026372975 -439.026422027 -439.026422027 Force two-norm initial, final = 0.36838 2.60318e-07 Force max component initial, final = 0.289319 2.1501e-07 Final line search alpha, max atom move = 1 2.1501e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30545 | 0.30545 | 0.30545 | 0.0 | 80.94 Neigh | 0.02793 | 0.02793 | 0.02793 | 0.0 | 7.40 Comm | 0.009912 | 0.009912 | 0.009912 | 0.0 | 2.63 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.14 Other | | 0.03341 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1441333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441333 -439.01602 -439.01602 -242.95562 -599.173 -176.12873 46.434867 -439.01602 0 1441400 -439.01629 -439.01629 -2.3523129 -4.0025266 -0.94081396 -2.1135981 -439.01629 0 1441500 -439.0163 -439.0163 -0.33468278 -0.59805756 -0.43086255 0.024871786 -439.0163 0 1441600 -439.0163 -439.0163 -9.0361741 -18.045483 -2.152803 -6.9102361 -439.0163 0 1441700 -439.0163 -439.0163 -0.005704337 -0.0071565803 -0.021632831 0.0116764 -439.0163 0 1441791 -439.0163 -439.0163 0.010925868 -0.011072549 0.03130268 0.012547474 -439.0163 0 Loop time of 0.274089 on 1 procs for 458 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 = -439.016019209 -439.016298947 -439.016298947 Force two-norm initial, final = 0.772279 4.69575e-05 Force max component initial, final = 0.738023 3.85469e-05 Final line search alpha, max atom move = 1 3.85469e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22262 | 0.22262 | 0.22262 | 0.0 | 81.22 Neigh | 0.013954 | 0.013954 | 0.013954 | 0.0 | 5.09 Comm | 0.0094309 | 0.0094309 | 0.0094309 | 0.0 | 3.44 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.16 Other | | 0.02756 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1441791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441791 -438.97523 -438.97523 -107.29906 -513.75963 -121.14128 313.00374 -438.97523 0 1441800 -438.97602 -438.97602 2.4709647 150.9984 -215.88797 72.302463 -438.97602 0 1441900 -438.97627 -438.97627 2.1870965 4.9037629 2.4757377 -0.81821106 -438.97627 0 1442000 -438.97628 -438.97628 4.8100017 0.97268727 6.4639756 6.9933422 -438.97628 0 1442100 -438.97628 -438.97628 3.9537053 10.310462 -3.096421 4.6470753 -438.97628 0 1442200 -438.97628 -438.97628 -0.638745 0.25802064 -1.5326866 -0.64156903 -438.97628 0 1442300 -438.97628 -438.97628 0.091006523 0.040533847 0.096894901 0.13559082 -438.97628 0 1442400 -438.97628 -438.97628 -0.0034673874 -0.0015117805 -0.0097471228 0.00085674105 -438.97628 0 1442485 -438.97628 -438.97628 0.0082318373 0.013239103 0.0065007159 0.0049556931 -438.97628 0 Loop time of 0.457551 on 1 procs for 694 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 = -438.97522801 -438.976284074 -438.976284074 Force two-norm initial, final = 0.764421 1.92639e-05 Force max component initial, final = 0.632721 1.63118e-05 Final line search alpha, max atom move = 1 1.63118e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35109 | 0.35109 | 0.35109 | 0.0 | 76.73 Neigh | 0.031855 | 0.031855 | 0.031855 | 0.0 | 6.96 Comm | 0.033803 | 0.033803 | 0.033803 | 0.0 | 7.39 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.13 Other | | 0.04006 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1442485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442485 -438.90531 -438.90531 29.637745 -356.92078 -91.099226 536.93324 -438.90531 0 1442500 -438.9068 -438.9068 -26.082669 -80.790484 -117.01553 119.55801 -438.9068 0 1442600 -438.90715 -438.90715 -11.359729 -18.326765 -8.6320418 -7.1203812 -438.90715 0 1442700 -438.90716 -438.90716 -0.69504976 -4.1625279 -0.92372443 3.0011031 -438.90716 0 1442800 -438.90716 -438.90716 0.43405911 0.17299159 0.20963303 0.91955271 -438.90716 0 1442900 -438.90717 -438.90717 -0.27280678 0.033311157 -0.94233072 0.090599231 -438.90717 0 1443000 -438.90717 -438.90717 -0.052479826 -0.071666891 -0.015563727 -0.070208861 -438.90717 0 1443100 -438.90717 -438.90717 -0.0029105482 0.0081000547 -0.0076919811 -0.009139718 -438.90717 0 1443200 -438.90717 -438.90717 -1.9321831e-06 0.00014946975 -0.0001447634 -1.0502899e-05 -438.90717 0 1443300 -438.90717 -438.90717 1.1732369e-09 3.4923848e-09 -2.461898e-09 2.4892239e-09 -438.90717 0 1443400 -438.90717 -438.90717 4.2814913e-09 3.6891243e-09 3.1835291e-09 5.9718205e-09 -438.90717 0 1443484 -438.90717 -438.90717 -4.0380949e-10 -7.7918058e-10 -1.5103605e-10 -2.8121185e-10 -438.90717 0 Loop time of 0.655055 on 1 procs for 999 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.905305071 -438.907165268 -438.907165268 Force two-norm initial, final = 0.817807 1.75256e-12 Force max component initial, final = 0.661218 9.59954e-13 Final line search alpha, max atom move = 1 9.59954e-13 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52227 | 0.52227 | 0.52227 | 0.0 | 79.73 Neigh | 0.032177 | 0.032177 | 0.032177 | 0.0 | 4.91 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 2.87 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.04 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.13 Other | | 0.08074 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1443484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443484 -438.94453 -438.94453 49.125984 -126.842 481.76381 -207.54385 -438.94453 0 1443500 -438.94487 -438.94487 17.869109 35.301078 33.066131 -14.759882 -438.94487 0 1443600 -438.94493 -438.94493 -0.33915817 -0.47963119 -0.80306778 0.26522447 -438.94493 0 1443700 -438.94493 -438.94493 -1.010315 -2.2285953 -1.4473689 0.64501918 -438.94493 0 1443800 -438.94493 -438.94493 0.00068615436 0.11363374 0.073275349 -0.18485063 -438.94493 0 1443900 -438.94493 -438.94493 0.00079067546 0.00081248715 7.4177659e-06 0.0015521215 -438.94493 0 1444000 -438.94493 -438.94493 -2.9320044e-07 -1.0906377e-06 -3.881915e-07 5.9922789e-07 -438.94493 0 1444100 -438.94493 -438.94493 5.8306424e-10 9.497495e-09 -8.4457403e-09 6.9743799e-10 -438.94493 0 1444157 -438.94493 -438.94493 -1.9228428e-09 -4.847365e-10 -1.6424285e-09 -3.6413635e-09 -438.94493 0 Loop time of 0.294263 on 1 procs for 673 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 = -438.944532781 -438.944929359 -438.944929359 Force two-norm initial, final = 0.666584 7.01065e-12 Force max component initial, final = 0.593294 4.4854e-12 Final line search alpha, max atom move = 1 4.4854e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22907 | 0.22907 | 0.22907 | 0.0 | 77.85 Neigh | 0.01652 | 0.01652 | 0.01652 | 0.0 | 5.61 Comm | 0.012025 | 0.012025 | 0.012025 | 0.0 | 4.09 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.19 Other | | 0.03595 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1444157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444157 -438.86923 -438.86923 39.915598 -281.92804 -137.31648 538.99132 -438.86923 0 1444200 -438.8709 -438.8709 -30.578171 -16.882424 -40.393337 -34.458751 -438.8709 0 1444300 -438.87102 -438.87102 -1.0571195 -13.45812 2.2691808 8.0175809 -438.87102 0 1444400 -438.87103 -438.87103 -0.32792032 -0.48548414 -0.019680383 -0.47859644 -438.87103 0 1444500 -438.87103 -438.87103 0.12695748 -0.01323464 0.25217399 0.14193309 -438.87103 0 1444600 -438.87103 -438.87103 -0.052331114 0.071619006 0.30367783 -0.53229017 -438.87103 0 1444700 -438.87103 -438.87103 -2.6379321e-05 -0.0064086744 0.0044183141 0.0019112223 -438.87103 0 1444800 -438.87103 -438.87103 9.8819314e-06 4.9649482e-05 -5.1220379e-05 3.1216691e-05 -438.87103 0 1444900 -438.87103 -438.87103 -6.8121337e-07 -6.0267093e-07 -1.1587788e-06 -2.8219033e-07 -438.87103 0 1445000 -438.87103 -438.87103 -1.2205806e-09 -6.636317e-09 4.3148132e-09 -1.3402379e-09 -438.87103 0 1445100 -438.87103 -438.87103 9.4329255e-10 3.931882e-09 -5.441094e-09 4.3390897e-09 -438.87103 0 1445200 -438.87103 -438.87103 5.1357118e-09 7.703387e-09 3.961854e-10 7.307563e-09 -438.87103 0 1445213 -438.87103 -438.87103 -2.9510285e-10 5.8989195e-10 -2.488877e-10 -1.2263128e-09 -438.87103 0 Loop time of 0.820171 on 1 procs for 1056 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 = -438.869232507 -438.871033628 -438.871033628 Force two-norm initial, final = 0.78395 2.00812e-12 Force max component initial, final = 0.663791 1.50973e-12 Final line search alpha, max atom move = 1 1.50973e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64445 | 0.64445 | 0.64445 | 0.0 | 78.58 Neigh | 0.035711 | 0.035711 | 0.035711 | 0.0 | 4.35 Comm | 0.021272 | 0.021272 | 0.021272 | 0.0 | 2.59 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.12 Other | | 0.1175 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1445213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445213 -438.79196 -438.79196 -54.877997 -416.62246 -206.78811 458.77659 -438.79196 0 1445300 -438.79319 -438.79319 1.0660587 8.7790543 -3.0291599 -2.5517182 -438.79319 0 1445400 -438.79322 -438.79322 -1.1835288 1.9210572 -4.1061452 -1.3654983 -438.79322 0 1445500 -438.79322 -438.79322 0.4215414 0.86269266 0.12139111 0.28054043 -438.79322 0 1445600 -438.79322 -438.79322 0.36596951 1.4726574 -0.31936944 -0.055379386 -438.79322 0 1445700 -438.79322 -438.79322 -0.024077427 0.002413213 -0.09911771 0.024472217 -438.79322 0 1445800 -438.79322 -438.79322 0.0096872772 -0.0093689335 -0.0039045556 0.042335321 -438.79322 0 1445900 -438.79322 -438.79322 0.0026044217 -0.0010540378 0.0037196776 0.0051476253 -438.79322 0 1446000 -438.79322 -438.79322 -2.3115528e-05 -8.4437111e-05 9.0623642e-05 -7.5533115e-05 -438.79322 0 1446013 -438.79322 -438.79322 3.4466974e-08 3.4857694e-08 -8.5928464e-09 7.7136075e-08 -438.79322 0 Loop time of 0.664173 on 1 procs for 800 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 = -438.791960282 -438.793223422 -438.793223422 Force two-norm initial, final = 0.814428 1.28122e-09 Force max component initial, final = 0.565028 3.29746e-10 Final line search alpha, max atom move = 1 3.29746e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50446 | 0.50446 | 0.50446 | 0.0 | 75.95 Neigh | 0.079252 | 0.079252 | 0.079252 | 0.0 | 11.93 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 2.62 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.12 Other | | 0.06212 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1446013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446013 -438.72047 -438.72047 -85.99647 -452.95524 -207.91989 402.88572 -438.72047 0 1446100 -438.72135 -438.72135 -8.5106832 -45.20993 2.8788063 16.799074 -438.72135 0 1446200 -438.72137 -438.72137 0.5493572 0.38411821 0.66226578 0.60168763 -438.72137 0 1446300 -438.72137 -438.72137 -0.091148361 -0.0059947191 -0.18705116 -0.080399201 -438.72137 0 1446400 -438.72137 -438.72137 -0.011840958 -0.011001056 -0.0079372121 -0.016584605 -438.72137 0 1446500 -438.72137 -438.72137 -0.0046758049 -0.0041433644 -0.0021086052 -0.0077754453 -438.72137 0 1446600 -438.72137 -438.72137 -2.6645395e-05 -0.00017559541 -3.0500174e-05 0.0001261594 -438.72137 0 1446700 -438.72137 -438.72137 -4.3811622e-05 -2.6027379e-05 -4.9564328e-05 -5.584316e-05 -438.72137 0 1446800 -438.72137 -438.72137 9.2766286e-09 3.2538822e-09 -6.683263e-09 3.1259267e-08 -438.72137 0 1446900 -438.72137 -438.72137 1.7740981e-08 3.5481296e-08 -5.6530812e-10 1.8306954e-08 -438.72137 0 1446912 -438.72137 -438.72137 1.9524619e-08 3.2939228e-08 4.5986255e-09 2.1036004e-08 -438.72137 0 Loop time of 0.564791 on 1 procs for 899 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 = -438.720469527 -438.721373552 -438.721373552 Force two-norm initial, final = 0.796201 4.88677e-11 Force max component initial, final = 0.557852 4.05808e-11 Final line search alpha, max atom move = 1 4.05808e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44724 | 0.44724 | 0.44724 | 0.0 | 79.19 Neigh | 0.025831 | 0.025831 | 0.025831 | 0.0 | 4.57 Comm | 0.029207 | 0.029207 | 0.029207 | 0.0 | 5.17 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.17 Other | | 0.06137 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1446912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446912 -438.65857 -438.65857 -38.608637 -363.49516 -147.41076 395.08 -438.65857 0 1447000 -438.65936 -438.65936 1.3524054 15.191375 -17.833058 6.6988993 -438.65936 0 1447100 -438.65938 -438.65938 -2.6734169 0.24373776 -4.656832 -3.6071565 -438.65938 0 1447200 -438.65938 -438.65938 0.25791215 -0.24763842 -0.42597871 1.4473536 -438.65938 0 1447300 -438.65938 -438.65938 0.02344349 0.024965494 0.0082402555 0.03712472 -438.65938 0 1447342 -438.65938 -438.65938 0.052310615 0.11651955 0.030053123 0.01035917 -438.65938 0 Loop time of 0.487481 on 1 procs for 430 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.658565311 -438.659379993 -438.659379993 Force two-norm initial, final = 0.693433 0.00019323 Force max component initial, final = 0.486559 0.000143541 Final line search alpha, max atom move = 1 0.000143541 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36041 | 0.36041 | 0.36041 | 0.0 | 73.93 Neigh | 0.032244 | 0.032244 | 0.032244 | 0.0 | 6.61 Comm | 0.027083 | 0.027083 | 0.027083 | 0.0 | 5.56 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.09 Other | | 0.0672 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1447342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447342 -438.60855 -438.60855 3.0567563 -266.08364 -85.460103 360.71402 -438.60855 0 1447400 -438.60918 -438.60918 -3.7710371 4.9596179 -14.904639 -1.36809 -438.60918 0 1447500 -438.60921 -438.60921 -1.8802456 -0.69350622 -3.7607743 -1.1864564 -438.60921 0 1447600 -438.60921 -438.60921 -0.250013 -0.72909287 -0.050127488 0.029181369 -438.60921 0 1447700 -438.60921 -438.60921 -0.018482021 0.034364194 -0.12879213 0.038981873 -438.60921 0 1447800 -438.60921 -438.60921 0.00026532166 0.00051246589 0.00026477079 1.8728305e-05 -438.60921 0 1447900 -438.60921 -438.60921 -0.00019351216 -0.00022855515 -0.00022878833 -0.000123193 -438.60921 0 1447994 -438.60921 -438.60921 3.4638096e-07 5.7668742e-07 3.2687312e-08 4.2976813e-07 -438.60921 0 Loop time of 0.650776 on 1 procs for 652 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.608554646 -438.609209264 -438.609209264 Force two-norm initial, final = 0.570091 1.3923e-09 Force max component initial, final = 0.444235 7.10391e-10 Final line search alpha, max atom move = 1 7.10391e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53668 | 0.53668 | 0.53668 | 0.0 | 82.47 Neigh | 0.048523 | 0.048523 | 0.048523 | 0.0 | 7.46 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 3.85 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.03979 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1447994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447994 -438.57232 -438.57232 22.907766 -176.04964 -45.187979 289.96091 -438.57232 0 1448000 -438.57257 -438.57257 -34.510928 129.30085 -276.64831 43.814678 -438.57257 0 1448100 -438.57274 -438.57274 -3.330864 -10.9025 -0.98767932 1.897587 -438.57274 0 1448200 -438.57275 -438.57275 0.97350976 1.7432212 1.7015464 -0.5242384 -438.57275 0 1448300 -438.57275 -438.57275 0.034562117 0.036696992 0.0176187 0.049370659 -438.57275 0 1448400 -438.57275 -438.57275 0.053812228 0.0041492363 0.060489441 0.096798006 -438.57275 0 1448500 -438.57275 -438.57275 0.025648147 0.0075933512 0.044776506 0.024574585 -438.57275 0 1448600 -438.57275 -438.57275 0.038609976 0.037127855 0.06103579 0.017666282 -438.57275 0 1448700 -438.57275 -438.57275 -0.00029402316 -0.001473431 -0.0012661539 0.0018575155 -438.57275 0 1448800 -438.57275 -438.57275 -0.00012612111 -0.00056734268 -0.0021541125 0.0023430918 -438.57275 0 1448900 -438.57275 -438.57275 -1.7792072e-07 -6.0664748e-07 -2.2859143e-06 2.3587996e-06 -438.57275 0 1449000 -438.57275 -438.57275 -2.647815e-08 -4.5065635e-08 -3.0321996e-08 -4.0468185e-09 -438.57275 0 1449100 -438.57275 -438.57275 -4.0596424e-09 -5.7605155e-10 -2.507714e-09 -9.0951617e-09 -438.57275 0 1449143 -438.57275 -438.57275 5.8301332e-09 3.3425314e-09 -6.3008882e-10 1.4777957e-08 -438.57275 0 Loop time of 1.13257 on 1 procs for 1149 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.572321773 -438.572747034 -438.572747034 Force two-norm initial, final = 0.428784 2.11976e-11 Force max component initial, final = 0.357107 1.81974e-11 Final line search alpha, max atom move = 1 1.81974e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88783 | 0.88783 | 0.88783 | 0.0 | 78.39 Neigh | 0.051828 | 0.051828 | 0.051828 | 0.0 | 4.58 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 1.94 Output | 0.024452 | 0.024452 | 0.024452 | 0.0 | 2.16 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.10 Other | | 0.1454 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1449143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449143 -438.55065 -438.55065 18.79338 -101.64917 -25.129987 183.1593 -438.55065 0 1449200 -438.55083 -438.55083 1.8545579 20.129575 -5.4518675 -9.1140336 -438.55083 0 1449300 -438.55084 -438.55084 4.0123033 4.3064442 4.654508 3.0759577 -438.55084 0 1449400 -438.55084 -438.55084 0.1034758 0.048666975 0.00033862183 0.26142181 -438.55084 0 1449500 -438.55084 -438.55084 -0.020667103 -0.046435483 -0.012420624 -0.0031452038 -438.55084 0 1449600 -438.55084 -438.55084 0.0022667787 0.0031740736 0.0018048185 0.001821444 -438.55084 0 1449700 -438.55084 -438.55084 -0.00057468739 -0.00027945327 -0.00093969775 -0.00050491116 -438.55084 0 1449798 -438.55084 -438.55084 -1.4353801e-07 1.2247851e-07 -6.9553912e-07 1.4244659e-07 -438.55084 0 Loop time of 0.529617 on 1 procs for 655 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 = -438.550653785 -438.550840135 -438.550840135 Force two-norm initial, final = 0.265169 2.71128e-09 Force max component initial, final = 0.22558 8.56648e-10 Final line search alpha, max atom move = 1 8.56648e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40008 | 0.40008 | 0.40008 | 0.0 | 75.54 Neigh | 0.049786 | 0.049786 | 0.049786 | 0.0 | 9.40 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 4.75 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.05393 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1449798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449798 -438.54343 -438.54343 4.8069305 -35.694737 -10.109671 60.225199 -438.54343 0 1449800 -438.54343 -438.54343 1.8226426 3.799813 6.5906922 -4.9225774 -438.54343 0 1449900 -438.54347 -438.54347 3.1362602 4.1142468 1.8836586 3.4108753 -438.54347 0 1450000 -438.54347 -438.54347 2.2629308 2.3833329 1.8578099 2.5476497 -438.54347 0 1450100 -438.54347 -438.54347 0.19716264 -0.13738885 0.24973418 0.4791426 -438.54347 0 1450200 -438.54347 -438.54347 -0.0073031957 -0.008276199 -0.0069395314 -0.0066938566 -438.54347 0 1450300 -438.54347 -438.54347 -5.528048e-05 -0.00060498411 -6.5129005e-05 0.00050427168 -438.54347 0 1450398 -438.54347 -438.54347 -8.4095324e-06 -8.1553139e-06 -7.4336315e-06 -9.6396516e-06 -438.54347 0 Loop time of 0.281163 on 1 procs for 600 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 = -438.543429484 -438.543466755 -438.543466755 Force two-norm initial, final = 0.0903036 2.11477e-08 Force max component initial, final = 0.0741753 1.18721e-08 Final line search alpha, max atom move = 1 1.18721e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22656 | 0.22656 | 0.22656 | 0.0 | 80.58 Neigh | 0.0084612 | 0.0084612 | 0.0084612 | 0.0 | 3.01 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 3.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.19 Other | | 0.03475 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1450398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450398 -438.55054 -438.55054 -4.1627675 34.59017 9.8040156 -56.882488 -438.55054 0 1450400 -438.55055 -438.55055 -10.683414 -8.9924494 -13.068739 -9.9890541 -438.55055 0 1450500 -438.55058 -438.55058 -1.8626162 -1.2626773 -3.5697218 -0.75544944 -438.55058 0 1450600 -438.55058 -438.55058 -0.37056539 -3.1477374 1.2853903 0.75065092 -438.55058 0 1450700 -438.55058 -438.55058 0.20044206 0.28001765 -0.20420397 0.5255125 -438.55058 0 1450800 -438.55058 -438.55058 0.2327488 0.16225621 0.14577938 0.39021081 -438.55058 0 1450900 -438.55058 -438.55058 0.062159349 0.054061045 0.12091793 0.011499076 -438.55058 0 1450965 -438.55058 -438.55058 -0.0073666473 -0.024257551 -0.0020192021 0.0041768113 -438.55058 0 Loop time of 0.290829 on 1 procs for 567 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 = -438.550543037 -438.55057845 -438.55057845 Force two-norm initial, final = 0.0859665 3.66658e-05 Force max component initial, final = 0.0700587 2.98755e-05 Final line search alpha, max atom move = 1 2.98755e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21827 | 0.21827 | 0.21827 | 0.0 | 75.05 Neigh | 0.016359 | 0.016359 | 0.016359 | 0.0 | 5.62 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 7.35 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.05 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.17 Other | | 0.03418 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1450965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450965 -438.57205 -438.57205 -15.853785 100.90671 26.365744 -174.83381 -438.57205 0 1451000 -438.5722 -438.5722 -7.8073911 -16.11067 -21.243718 13.932214 -438.5722 0 1451100 -438.57222 -438.57222 -0.36001091 -0.30748961 -0.57164738 -0.20089574 -438.57222 0 1451200 -438.57222 -438.57222 -0.27523614 -0.25222279 -0.33989219 -0.23359343 -438.57222 0 1451300 -438.57222 -438.57222 -0.30670632 -0.46111048 0.0082511591 -0.46725964 -438.57222 0 1451400 -438.57222 -438.57222 0.0085908108 0.026001347 0.05635447 -0.056583385 -438.57222 0 1451500 -438.57222 -438.57222 0.0005170576 2.7187722e-06 9.7709807e-05 0.0014507442 -438.57222 0 1451600 -438.57222 -438.57222 2.8869145e-05 -3.1765847e-06 6.1480376e-06 8.3635981e-05 -438.57222 0 1451700 -438.57222 -438.57222 -3.3703757e-07 -5.7421779e-06 -7.345136e-06 1.2076201e-05 -438.57222 0 1451766 -438.57222 -438.57222 -1.1129514e-08 -2.4993189e-08 -6.9860983e-09 -1.4092549e-09 -438.57222 0 Loop time of 0.411316 on 1 procs for 801 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 = -438.572046697 -438.572223015 -438.572223015 Force two-norm initial, final = 0.255661 6.70475e-11 Force max component initial, final = 0.215331 3.07791e-11 Final line search alpha, max atom move = 1 3.07791e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 81.35 Neigh | 0.016117 | 0.016117 | 0.016117 | 0.0 | 3.92 Comm | 0.014593 | 0.014593 | 0.014593 | 0.0 | 3.55 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.05 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.18 Other | | 0.04509 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1451766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451766 -438.60803 -438.60803 -18.771234 173.71737 46.011263 -276.04234 -438.60803 0 1451800 -438.6084 -438.6084 8.2467205 5.8961799 -8.2714395 27.115421 -438.6084 0 1451900 -438.60843 -438.60843 -2.1812899 -1.979568 -2.2111887 -2.353113 -438.60843 0 1452000 -438.60843 -438.60843 -0.7244079 -0.83260474 -0.1966124 -1.1440066 -438.60843 0 1452100 -438.60843 -438.60843 -0.79998337 -0.76151943 -0.33041203 -1.3080186 -438.60843 0 1452200 -438.60843 -438.60843 -0.16929235 -0.16526254 -0.3098276 -0.032786913 -438.60843 0 1452300 -438.60843 -438.60843 -0.075383362 -0.15743596 -0.072832628 0.0041185033 -438.60843 0 1452400 -438.60843 -438.60843 -0.032297268 -0.030974463 -0.061434421 -0.0044829195 -438.60843 0 1452500 -438.60843 -438.60843 0.025368328 0.028081229 0.016593109 0.031430647 -438.60843 0 1452600 -438.60843 -438.60843 -2.6807291e-05 -9.722747e-06 -4.6848136e-05 -2.3850991e-05 -438.60843 0 1452644 -438.60843 -438.60843 7.9674289e-07 -6.8599911e-06 4.7019726e-06 4.5482471e-06 -438.60843 0 Loop time of 0.444903 on 1 procs for 878 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 = -438.608029703 -438.608434711 -438.608434711 Force two-norm initial, final = 0.412423 1.25199e-08 Force max component initial, final = 0.339976 8.44727e-09 Final line search alpha, max atom move = 1 8.44727e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36139 | 0.36139 | 0.36139 | 0.0 | 81.23 Neigh | 0.017045 | 0.017045 | 0.017045 | 0.0 | 3.83 Comm | 0.016019 | 0.016019 | 0.016019 | 0.0 | 3.60 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.05 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.19 Other | | 0.04936 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1452644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452644 -438.65777 -438.65777 2.1094359 261.82238 85.471633 -340.96571 -438.65777 0 1452700 -438.65836 -438.65836 -6.1967737 -1.5074139 -1.2902206 -15.792687 -438.65836 0 1452800 -438.65839 -438.65839 -14.443378 -19.163843 -11.20046 -12.965831 -438.65839 0 1452900 -438.65839 -438.65839 -0.080891564 -0.023919778 -0.035953232 -0.18280168 -438.65839 0 1453000 -438.65839 -438.65839 7.1844822e-05 -0.035461596 -0.011676417 0.047353547 -438.65839 0 1453100 -438.65839 -438.65839 0.00016365293 -0.00011062884 0.00037187561 0.00022971203 -438.65839 0 1453200 -438.65839 -438.65839 5.9096966e-08 2.462632e-08 1.1127867e-07 4.1385904e-08 -438.65839 0 1453300 -438.65839 -438.65839 3.7345886e-09 2.0764773e-08 -2.1243804e-09 -7.4366269e-09 -438.65839 0 1453392 -438.65839 -438.65839 -9.7989603e-09 -9.1147439e-09 2.1775853e-09 -2.2459722e-08 -438.65839 0 Loop time of 0.476765 on 1 procs for 748 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 = -438.657767115 -438.658387476 -438.658387476 Force two-norm initial, final = 0.547152 3.02334e-11 Force max component initial, final = 0.419923 2.76669e-11 Final line search alpha, max atom move = 1 2.76669e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3693 | 0.3693 | 0.3693 | 0.0 | 77.46 Neigh | 0.025419 | 0.025419 | 0.025419 | 0.0 | 5.33 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.20 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.15 Other | | 0.06596 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 95 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 : 1453392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453392 -438.71944 -438.71944 47.033035 358.99261 147.78575 -365.67925 -438.71944 0 1453400 -438.71988 -438.71988 138.48732 165.61654 -56.158934 306.00435 -438.71988 0 1453500 -438.72017 -438.72017 -20.591956 -12.091307 -31.11058 -18.573982 -438.72017 0 1453600 -438.72019 -438.72019 -1.4640718 -1.1975769 -0.91196999 -2.2826686 -438.72019 0 1453700 -438.72019 -438.72019 0.01458472 0.035544607 0.03437559 -0.026166038 -438.72019 0 1453800 -438.72019 -438.72019 -0.0017804736 -0.063305826 -0.085150818 0.14311522 -438.72019 0 1453814 -438.72019 -438.72019 0.00064156924 0.00068436462 -0.00088925388 0.002129597 -438.72019 0 Loop time of 0.292564 on 1 procs for 422 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.719440651 -438.720189302 -438.720189302 Force two-norm initial, final = 0.663562 1.52736e-05 Force max component initial, final = 0.45035 3.8054e-06 Final line search alpha, max atom move = 1 3.8054e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2241 | 0.2241 | 0.2241 | 0.0 | 76.60 Neigh | 0.026586 | 0.026586 | 0.026586 | 0.0 | 9.09 Comm | 0.0099506 | 0.0099506 | 0.0099506 | 0.0 | 3.40 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.15 Other | | 0.0314 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1453814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453814 -438.79104 -438.79104 95.119354 445.77338 206.66729 -367.08261 -438.79104 0 1453900 -438.79182 -438.79182 -3.3948634 -8.0915563 -3.3133317 1.2202976 -438.79182 0 1454000 -438.79184 -438.79184 -4.2024206 -14.066309 -1.2009356 2.6599827 -438.79184 0 1454100 -438.79185 -438.79185 -0.11709624 -0.0062683704 -0.097035768 -0.24798457 -438.79185 0 1454200 -438.79185 -438.79185 0.0042114402 0.024510172 0.0012119768 -0.013087828 -438.79185 0 1454300 -438.79185 -438.79185 3.308638e-05 0.00014700368 -4.2719084e-05 -5.0254574e-06 -438.79185 0 1454400 -438.79185 -438.79185 4.4926645e-06 2.3017572e-05 -1.2322769e-05 2.7831903e-06 -438.79185 0 1454500 -438.79185 -438.79185 -2.713557e-08 -1.7931723e-08 -3.5145131e-08 -2.8329856e-08 -438.79185 0 1454600 -438.79185 -438.79185 2.7743787e-09 6.6849571e-10 1.9857257e-09 5.6689146e-09 -438.79185 0 1454613 -438.79185 -438.79185 -3.9627479e-09 -6.0395749e-09 -1.1436178e-09 -4.705051e-09 -438.79185 0 Loop time of 0.684721 on 1 procs for 799 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.79103897 -438.791845782 -438.791845782 Force two-norm initial, final = 0.761127 9.6948e-12 Force max component initial, final = 0.548992 7.43565e-12 Final line search alpha, max atom move = 1 7.43565e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57685 | 0.57685 | 0.57685 | 0.0 | 84.25 Neigh | 0.030142 | 0.030142 | 0.030142 | 0.0 | 4.40 Comm | 0.015859 | 0.015859 | 0.015859 | 0.0 | 2.32 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.11 Other | | 0.06098 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1454613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454613 -438.86835 -438.86835 58.602006 394.02132 198.84995 -417.06525 -438.86835 0 1454700 -438.86943 -438.86943 2.5684945 2.1571 1.7752704 3.773113 -438.86943 0 1454800 -438.86945 -438.86945 -1.6374956 -1.44506 -0.54997224 -2.9174545 -438.86945 0 1454900 -438.86945 -438.86945 -0.5150481 -0.15804975 -0.78731905 -0.59977551 -438.86945 0 1455000 -438.86945 -438.86945 -0.06696347 0.0099155381 -0.066052239 -0.14475371 -438.86945 0 1455100 -438.86945 -438.86945 -0.039929041 -0.11108648 -0.034340565 0.025639921 -438.86945 0 1455200 -438.86945 -438.86945 -0.061606686 -0.0087776473 -0.054873376 -0.12116903 -438.86945 0 1455300 -438.86945 -438.86945 -0.042271343 -0.033292077 -0.055119693 -0.03840226 -438.86945 0 1455400 -438.86945 -438.86945 0.010747832 0.0065184531 0.016577451 0.0091475917 -438.86945 0 1455500 -438.86945 -438.86945 9.5359441e-05 5.7263988e-05 -0.00030308456 0.00053189889 -438.86945 0 1455600 -438.86945 -438.86945 3.6241672e-07 1.748206e-06 1.7582337e-06 -2.4191896e-06 -438.86945 0 1455608 -438.86945 -438.86945 1.1247273e-07 4.9515063e-07 -1.0491191e-06 8.913867e-07 -438.86945 0 Loop time of 0.692073 on 1 procs for 995 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 = -438.868345458 -438.869447168 -438.869447168 Force two-norm initial, final = 0.756394 1.89275e-09 Force max component initial, final = 0.513654 1.29205e-09 Final line search alpha, max atom move = 1 1.29205e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54653 | 0.54653 | 0.54653 | 0.0 | 78.97 Neigh | 0.049502 | 0.049502 | 0.049502 | 0.0 | 7.15 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 2.86 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.14 Other | | 0.07509 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1455608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455608 -438.94158 -438.94158 -47.332992 237.63145 124.28986 -503.92028 -438.94158 0 1455700 -438.94317 -438.94317 24.500179 24.83804 25.237316 23.425181 -438.94317 0 1455800 -438.94319 -438.94319 -0.2689688 -0.25828247 0.72047149 -1.2690954 -438.94319 0 1455900 -438.94319 -438.94319 1.0360801 1.9818683 1.019293 0.1070789 -438.94319 0 1456000 -438.94319 -438.94319 0.29403121 0.19398847 0.3353872 0.35271797 -438.94319 0 1456100 -438.94319 -438.94319 0.10911118 0.042524313 0.093016556 0.19179267 -438.94319 0 1456200 -438.94319 -438.94319 0.016744529 0.011856728 -0.00035030205 0.038727162 -438.94319 0 1456300 -438.94319 -438.94319 0.0057782519 -0.016053702 0.013016232 0.020372226 -438.94319 0 1456315 -438.94319 -438.94319 -0.0015437789 -0.033214866 0.020661868 0.0079216618 -438.94319 0 Loop time of 0.370145 on 1 procs for 707 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 = -438.941581572 -438.943188569 -438.943188569 Force two-norm initial, final = 0.717458 4.94118e-05 Force max component initial, final = 0.620635 4.08951e-05 Final line search alpha, max atom move = 1 4.08951e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26674 | 0.26674 | 0.26674 | 0.0 | 72.06 Neigh | 0.043368 | 0.043368 | 0.043368 | 0.0 | 11.72 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 4.34 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.18 Other | | 0.04317 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 151 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 : 1456315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456315 -438.99654 -438.99654 -41.609974 248.8615 90.461378 -464.1528 -438.99654 0 1456400 -438.99797 -438.99797 22.208076 37.308833 7.1275789 22.187817 -438.99797 0 1456500 -438.99799 -438.99799 -2.1355995 -1.716944 -3.8757778 -0.81407677 -438.99799 0 1456600 -438.998 -438.998 -2.783723 -7.2305942 -1.5514086 0.43083392 -438.998 0 1456700 -438.998 -438.998 -0.046945334 0.15747428 -0.067025863 -0.23128442 -438.998 0 1456800 -438.998 -438.998 0.069769401 0.066908851 0.08259812 0.059801231 -438.998 0 1456900 -438.998 -438.998 0.0038306738 0.004710295 0.022477711 -0.015695985 -438.998 0 1457000 -438.998 -438.998 0.00221449 -0.002447343 0.0022892601 0.0068015528 -438.998 0 1457100 -438.998 -438.998 8.6009925e-08 2.5848463e-05 3.6889555e-06 -2.9279389e-05 -438.998 0 1457200 -438.998 -438.998 1.07291e-06 3.5254886e-06 1.7638026e-06 -2.0705612e-06 -438.998 0 1457300 -438.998 -438.998 -1.6065894e-07 -6.264488e-07 -1.0536382e-07 2.4983582e-07 -438.998 0 1457400 -438.998 -438.998 1.1422307e-09 7.7179741e-09 -1.0445115e-08 6.153833e-09 -438.998 0 1457475 -438.998 -438.998 -6.8783284e-10 5.1374876e-10 -1.4207149e-09 -1.1565324e-09 -438.998 0 Loop time of 0.83793 on 1 procs for 1160 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 = -438.996536482 -438.997996603 -438.997996603 Force two-norm initial, final = 0.671563 2.92179e-12 Force max component initial, final = 0.571637 1.74965e-12 Final line search alpha, max atom move = 1 1.74965e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61316 | 0.61316 | 0.61316 | 0.0 | 73.18 Neigh | 0.065155 | 0.065155 | 0.065155 | 0.0 | 7.78 Comm | 0.026577 | 0.026577 | 0.026577 | 0.0 | 3.17 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.14 Other | | 0.1317 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 117 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 : 1457475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457475 -439.02288 -439.02288 109.91918 505.86377 86.48248 -262.58872 -439.02288 0 1457500 -439.0235 -439.0235 -22.636996 2.5594899 -31.82213 -38.648347 -439.0235 0 1457600 -439.0236 -439.0236 -0.48025259 4.4352446 -3.4363212 -2.4396811 -439.0236 0 1457700 -439.0236 -439.0236 -2.0637686 -2.2234228 -4.6463872 0.67850429 -439.0236 0 1457800 -439.02361 -439.02361 -0.056496096 -0.080954335 -0.010429873 -0.078104078 -439.02361 0 1457900 -439.02361 -439.02361 0.0042663064 -0.0076833642 -0.0095100048 0.029992288 -439.02361 0 1458000 -439.02361 -439.02361 0.0020308596 0.0027329033 0.0033369071 2.2768421e-05 -439.02361 0 1458025 -439.02361 -439.02361 0.0020318284 0.00016781657 0.00050290062 0.0054247681 -439.02361 0 Loop time of 0.556881 on 1 procs for 550 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.022875989 -439.023606504 -439.023606504 Force two-norm initial, final = 0.714505 1.10599e-05 Force max component initial, final = 0.622989 6.68331e-06 Final line search alpha, max atom move = 1 6.68331e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37254 | 0.37254 | 0.37254 | 0.0 | 66.90 Neigh | 0.09175 | 0.09175 | 0.09175 | 0.0 | 16.48 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 2.13 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.10 Other | | 0.08008 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 111 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 : 1458025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458025 -439.02219 -439.02219 216.45714 632.22696 76.687959 -59.54349 -439.02219 0 1458100 -439.02252 -439.02252 -17.390746 -8.5828391 -28.684163 -14.905236 -439.02252 0 1458200 -439.02252 -439.02252 -1.1358791 -0.58919396 -4.8912163 2.0727729 -439.02252 0 1458300 -439.02253 -439.02253 0.5307811 0.81790447 0.55442781 0.22001103 -439.02253 0 1458400 -439.02253 -439.02253 -0.0019415485 -0.0023362783 -0.0013565482 -0.0021318189 -439.02253 0 1458500 -439.02253 -439.02253 -0.010134042 -0.0043993366 -0.015381504 -0.010621285 -439.02253 0 1458600 -439.02253 -439.02253 -0.00060662709 0.00053469853 0.001151684 -0.0035062638 -439.02253 0 1458700 -439.02253 -439.02253 -0.0013046897 -0.0015281716 -0.00085941621 -0.0015264811 -439.02253 0 1458800 -439.02253 -439.02253 -1.3237664e-07 1.6189544e-07 -3.2575918e-07 -2.3326618e-07 -439.02253 0 1458900 -439.02253 -439.02253 1.2208008e-08 3.5721266e-08 1.7189636e-09 -8.1620601e-10 -439.02253 0 1458958 -439.02253 -439.02253 1.023877e-09 3.2725719e-10 -1.9410253e-09 4.685399e-09 -439.02253 0 Loop time of 0.847565 on 1 procs for 933 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 = -439.022193515 -439.022525611 -439.022525611 Force two-norm initial, final = 0.788374 7.53305e-12 Force max component initial, final = 0.778654 5.77271e-12 Final line search alpha, max atom move = 1 5.77271e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66093 | 0.66093 | 0.66093 | 0.0 | 77.98 Neigh | 0.035405 | 0.035405 | 0.035405 | 0.0 | 4.18 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 2.81 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.11 Other | | 0.1263 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1458958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458958 -439.01476 -439.01476 156.4725 368.86896 84.215616 16.332912 -439.01476 0 1459000 -439.0149 -439.0149 -6.5576583 -4.1857086 -8.5527991 -6.934467 -439.0149 0 1459100 -439.01491 -439.01491 -0.12539451 -0.42429065 -0.0053808269 0.053487947 -439.01491 0 1459200 -439.01491 -439.01491 -0.065877019 -0.10702534 -0.021642558 -0.068963159 -439.01491 0 1459300 -439.01491 -439.01491 -0.12177702 -0.21334499 0.0098135438 -0.1617996 -439.01491 0 1459400 -439.01491 -439.01491 -0.00032175559 0.0021801034 6.2685827e-05 -0.0032080559 -439.01491 0 1459500 -439.01491 -439.01491 0.00022733062 0.00020677782 0.00023950215 0.00023571189 -439.01491 0 1459600 -439.01491 -439.01491 -2.881725e-05 -2.6793174e-05 -3.0143853e-05 -2.9514723e-05 -439.01491 0 1459694 -439.01491 -439.01491 -5.4776704e-09 -1.4929056e-08 -2.3867415e-08 2.236346e-08 -439.01491 0 Loop time of 0.793632 on 1 procs for 736 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 = -439.014761406 -439.014905272 -439.014905272 Force two-norm initial, final = 0.467291 7.09142e-11 Force max component initial, final = 0.454368 2.94059e-11 Final line search alpha, max atom move = 1 2.94059e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.587 | 0.587 | 0.587 | 0.0 | 73.96 Neigh | 0.028619 | 0.028619 | 0.028619 | 0.0 | 3.61 Comm | 0.03045 | 0.03045 | 0.03045 | 0.0 | 3.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.1467 | | | 18.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1459694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459694 -439.02141 -439.02141 -100.59556 -259.2592 85.890286 -128.41777 -439.02141 0 1459700 -439.02149 -439.02149 30.510625 -6.5709351 115.06073 -16.957922 -439.02149 0 1459800 -439.02205 -439.02205 -3.6098199 -20.824839 17.882831 -7.8874509 -439.02205 0 1459900 -439.02208 -439.02208 -1.1844737 7.6772158 11.102118 -22.332755 -439.02208 0 1460000 -439.0221 -439.0221 -2.5855674 -0.55881664 -7.5202671 0.32238144 -439.0221 0 1460100 -439.0221 -439.0221 -3.7985549 -1.0189696 -6.1920235 -4.1846716 -439.0221 0 1460200 -439.0221 -439.0221 0.34565216 0.0037297776 0.42147013 0.61175659 -439.0221 0 1460300 -439.0221 -439.0221 -0.010160604 0.0027176497 -0.035611942 0.0024124812 -439.0221 0 1460400 -439.0221 -439.0221 -0.0020348465 -0.0030094145 0.00034524624 -0.0034403713 -439.0221 0 1460500 -439.0221 -439.0221 0.013946172 0.029892567 -0.0081445071 0.020090455 -439.0221 0 1460600 -439.0221 -439.0221 4.6207951e-05 -0.0019786332 -0.0010508483 0.0031681053 -439.0221 0 1460700 -439.0221 -439.0221 0.00097235364 0.001168037 0.00064618294 0.001102841 -439.0221 0 1460800 -439.0221 -439.0221 -0.00010366994 -7.8595739e-05 -6.7898218e-05 -0.00016451585 -439.0221 0 1460896 -439.0221 -439.0221 1.5732505e-09 -2.787464e-08 -1.0004258e-08 4.259865e-08 -439.0221 0 Loop time of 1.04565 on 1 procs for 1202 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 = -439.021407702 -439.022099809 -439.022099809 Force two-norm initial, final = 0.37781 6.56552e-11 Force max component initial, final = 0.319394 5.24776e-11 Final line search alpha, max atom move = 1 5.24776e-11 Iterations, force evaluations = 1202 2403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80148 | 0.80148 | 0.80148 | 0.0 | 76.65 Neigh | 0.082823 | 0.082823 | 0.082823 | 0.0 | 7.92 Comm | 0.069454 | 0.069454 | 0.069454 | 0.0 | 6.64 Output | 0.015864 | 0.015864 | 0.015864 | 0.0 | 1.52 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.11 Other | | 0.07484 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 178 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 : 1460896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460896 -439.03667 -439.03667 -276.58033 -734.84061 91.256702 -186.15707 -439.03667 0 1460900 -439.037 -439.037 22.972535 42.824342 20.560135 5.5331289 -439.037 0 1461000 -439.03761 -439.03761 -4.4161073 9.1743617 -24.335907 1.9132236 -439.03761 0 1461100 -439.03763 -439.03763 -2.5780221 1.2846718 -7.0093955 -2.0093427 -439.03763 0 1461200 -439.03763 -439.03763 0.83909657 2.806644 -0.67688528 0.38753097 -439.03763 0 1461300 -439.03763 -439.03763 0.060678666 0.051614897 0.067770472 0.062650627 -439.03763 0 1461400 -439.03763 -439.03763 0.012725682 0.015065716 0.011800384 0.011310945 -439.03763 0 1461500 -439.03763 -439.03763 9.5424437e-06 -6.2484132e-05 4.7738561e-05 4.3372902e-05 -439.03763 0 1461600 -439.03763 -439.03763 1.797471e-07 1.6421826e-06 -2.7311122e-07 -8.2983004e-07 -439.03763 0 1461700 -439.03763 -439.03763 3.8348983e-08 -1.5679827e-07 -2.5789003e-08 2.9763422e-07 -439.03763 0 1461791 -439.03763 -439.03763 -2.0145288e-09 -3.843706e-09 2.5998553e-09 -4.7997356e-09 -439.03763 0 Loop time of 0.675532 on 1 procs for 895 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 = -439.036669654 -439.037634137 -439.037634137 Force two-norm initial, final = 0.942963 8.38839e-12 Force max component initial, final = 0.905214 5.91108e-12 Final line search alpha, max atom move = 1 5.91108e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5626 | 0.5626 | 0.5626 | 0.0 | 83.28 Neigh | 0.032683 | 0.032683 | 0.032683 | 0.0 | 4.84 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 2.58 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.12 Other | | 0.06185 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 135 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 : 1461791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461791 -439.0384 -439.0384 -155.03985 -652.13187 110.86836 76.143969 -439.0384 0 1461800 -439.03901 -439.03901 47.004141 38.942315 -57.711802 159.78191 -439.03901 0 1461900 -439.03912 -439.03912 -2.1441425 -4.4044268 -1.6993959 -0.32860495 -439.03912 0 1462000 -439.03913 -439.03913 -0.65152359 0.56533623 -0.28044708 -2.2394599 -439.03913 0 1462100 -439.03914 -439.03914 0.032330015 -0.12899773 0.56173608 -0.33574831 -439.03914 0 1462194 -439.03914 -439.03914 0.0074846424 0.037102322 0.017193786 -0.031842181 -439.03914 0 Loop time of 0.273056 on 1 procs for 403 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 = -439.038401395 -439.039137486 -439.039137486 Force two-norm initial, final = 0.823314 6.7966e-05 Force max component initial, final = 0.803149 4.5722e-05 Final line search alpha, max atom move = 1 4.5722e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18128 | 0.18128 | 0.18128 | 0.0 | 66.39 Neigh | 0.058659 | 0.058659 | 0.058659 | 0.0 | 21.48 Comm | 0.0090554 | 0.0090554 | 0.0090554 | 0.0 | 3.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.13 Other | | 0.0236 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1462194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462194 -439.01394 -439.01394 65.108718 -316.52643 115.17229 396.68029 -439.01394 0 1462200 -439.01448 -439.01448 -670.21047 -433.78323 -819.64445 -757.20372 -439.01448 0 1462300 -439.01536 -439.01536 -52.920143 -45.958354 -52.431505 -60.370571 -439.01536 0 1462400 -439.01537 -439.01537 -0.88985672 -0.83793951 -0.42328493 -1.4083457 -439.01537 0 1462500 -439.01537 -439.01537 0.24810658 1.9176613 0.0060055456 -1.1793471 -439.01537 0 1462600 -439.01537 -439.01537 -0.17492775 -0.33947105 -0.24811119 0.062799005 -439.01537 0 1462700 -439.01537 -439.01537 -0.008626807 -0.017119271 0.019822078 -0.028583227 -439.01537 0 1462800 -439.01537 -439.01537 -0.00127255 -0.0037450483 0.001792645 -0.0018652467 -439.01537 0 1462836 -439.01537 -439.01537 -0.00029722798 -0.00087850009 0.00031172924 -0.00032491308 -439.01537 0 Loop time of 0.299294 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 = -439.013941057 -439.015371226 -439.015371226 Force two-norm initial, final = 0.654907 1.86157e-06 Force max component initial, final = 0.488502 1.08243e-06 Final line search alpha, max atom move = 1 1.08243e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22067 | 0.22067 | 0.22067 | 0.0 | 73.73 Neigh | 0.032158 | 0.032158 | 0.032158 | 0.0 | 10.74 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 4.23 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.16 Other | | 0.03319 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1462836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462836 -438.96536 -438.96536 150.3956 -106.46441 12.789126 544.86209 -438.96536 0 1462900 -438.96728 -438.96728 15.663807 26.409401 -18.664781 39.2468 -438.96728 0 1463000 -438.96734 -438.96734 3.1453407 4.5589475 -0.47404832 5.3511228 -438.96734 0 1463100 -438.96734 -438.96734 -0.039173759 0.042543655 -0.10648994 -0.053574996 -438.96734 0 1463200 -438.96734 -438.96734 -3.9218299e-05 0.002540134 -0.0029360267 0.00027823775 -438.96734 0 1463300 -438.96734 -438.96734 0.0044628769 0.0056187957 -0.0054715816 0.013241416 -438.96734 0 1463400 -438.96734 -438.96734 0.00056936954 -0.00066530696 0.0026691403 -0.00029572471 -438.96734 0 1463500 -438.96734 -438.96734 0.0058258354 0.0068758481 0.0061387645 0.0044628937 -438.96734 0 1463600 -438.96734 -438.96734 6.1508134e-05 8.275832e-05 4.3967497e-05 5.7798585e-05 -438.96734 0 1463700 -438.96734 -438.96734 2.3406329e-08 2.2510079e-08 2.8534163e-08 1.9174744e-08 -438.96734 0 1463800 -438.96734 -438.96734 -2.0585856e-09 -3.5440232e-09 1.2349397e-09 -3.8666734e-09 -438.96734 0 1463812 -438.96734 -438.96734 -1.9534672e-09 -1.1688421e-08 7.9047413e-09 -2.0767219e-09 -438.96734 0 Loop time of 0.456825 on 1 procs for 976 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 = -438.965355078 -438.967340414 -438.967340414 Force two-norm initial, final = 0.704128 1.78574e-11 Force max component initial, final = 0.671024 1.43997e-11 Final line search alpha, max atom move = 1 1.43997e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35679 | 0.35679 | 0.35679 | 0.0 | 78.10 Neigh | 0.026148 | 0.026148 | 0.026148 | 0.0 | 5.72 Comm | 0.018167 | 0.018167 | 0.018167 | 0.0 | 3.98 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.04 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.18 Other | | 0.05473 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1463812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463812 -438.90086 -438.90086 67.515957 -170.45814 -135.58977 508.59579 -438.90086 0 1463900 -438.90245 -438.90245 6.2968467 6.6802893 6.1802344 6.0300163 -438.90245 0 1464000 -438.9025 -438.9025 0.61192563 0.55395885 -0.19000511 1.4718232 -438.9025 0 1464100 -438.90251 -438.90251 1.2093908 2.3747383 -11.366073 12.619507 -438.90251 0 1464200 -438.90251 -438.90251 -2.7181787 -0.64292922 -5.2684788 -2.2431282 -438.90251 0 1464300 -438.90251 -438.90251 -0.0013839401 -0.0043063977 -0.0025031299 0.0026577072 -438.90251 0 1464400 -438.90251 -438.90251 -5.8655851e-06 -2.1303772e-06 3.3513117e-06 -1.881769e-05 -438.90251 0 1464484 -438.90251 -438.90251 -4.6331401e-07 -3.422723e-07 -1.1831452e-06 1.354755e-07 -438.90251 0 Loop time of 0.359242 on 1 procs for 672 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 = -438.900859418 -438.902510112 -438.902510112 Force two-norm initial, final = 0.69769 1.92415e-09 Force max component initial, final = 0.626426 1.45751e-09 Final line search alpha, max atom move = 1 1.45751e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26303 | 0.26303 | 0.26303 | 0.0 | 73.22 Neigh | 0.039992 | 0.039992 | 0.039992 | 0.0 | 11.13 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 4.16 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.16 Other | | 0.04056 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1464484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464484 -438.83165 -438.83165 -86.353794 -379.53048 -245.57663 366.04573 -438.83165 0 1464500 -438.83237 -438.83237 -117.28998 -118.48451 -208.93003 -24.455384 -438.83237 0 1464600 -438.8325 -438.8325 -2.3236123 -2.65889 -3.9868468 -0.32510022 -438.8325 0 1464700 -438.83251 -438.83251 -0.89615085 -2.6365258 1.9190079 -1.9709347 -438.83251 0 1464800 -438.83251 -438.83251 2.1938425 1.1092929 3.9677254 1.5045092 -438.83251 0 1464900 -438.83251 -438.83251 0.070120187 -0.035225294 0.17477406 0.070811797 -438.83251 0 1465000 -438.83251 -438.83251 0.054782854 0.052271139 -0.012500257 0.12457768 -438.83251 0 1465100 -438.83251 -438.83251 0.04334477 0.11370205 0.010503441 0.0058288214 -438.83251 0 1465183 -438.83251 -438.83251 -0.075086513 0.0017384854 -0.10425903 -0.122739 -438.83251 0 Loop time of 0.491531 on 1 procs for 699 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 = -438.831652958 -438.832506628 -438.832506628 Force two-norm initial, final = 0.723335 0.000207399 Force max component initial, final = 0.467486 0.000151125 Final line search alpha, max atom move = 1 0.000151125 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38285 | 0.38285 | 0.38285 | 0.0 | 77.89 Neigh | 0.029459 | 0.029459 | 0.029459 | 0.0 | 5.99 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 2.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.13 Other | | 0.06437 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 112 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 : 1465183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465183 -438.76642 -438.76642 -139.14752 -448.20365 -257.23115 287.99225 -438.76642 0 1465200 -438.76682 -438.76682 -91.214234 -128.01671 -119.61595 -26.010039 -438.76682 0 1465300 -438.76691 -438.76691 12.085445 3.2887999 23.366068 9.6014668 -438.76691 0 1465400 -438.76692 -438.76692 -0.32877237 1.1313524 -2.1462429 0.028573386 -438.76692 0 1465500 -438.76692 -438.76692 0.14816367 0.039285373 0.023076472 0.38212915 -438.76692 0 1465600 -438.76692 -438.76692 0.078238754 -0.10782011 0.36036213 -0.017825755 -438.76692 0 1465700 -438.76692 -438.76692 -0.013784049 -0.012600813 -0.011642893 -0.01710844 -438.76692 0 1465752 -438.76692 -438.76692 -0.0050441201 -0.0025291003 -0.0034530676 -0.0091501922 -438.76692 0 Loop time of 0.341001 on 1 procs for 569 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 = -438.766420453 -438.766916051 -438.766916051 Force two-norm initial, final = 0.731955 1.27784e-05 Force max component initial, final = 0.552055 1.12659e-05 Final line search alpha, max atom move = 1 1.12659e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23892 | 0.23892 | 0.23892 | 0.0 | 70.06 Neigh | 0.049338 | 0.049338 | 0.049338 | 0.0 | 14.47 Comm | 0.011572 | 0.011572 | 0.011572 | 0.0 | 3.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.14 Other | | 0.04058 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1465752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465752 -438.71014 -438.71014 -101.77638 -375.49243 -200.61686 270.78015 -438.71014 0 1465800 -438.71052 -438.71052 -64.489614 -75.717031 -60.943514 -56.808296 -438.71052 0 1465900 -438.71055 -438.71055 0.41884885 0.23276603 1.137613 -0.11383249 -438.71055 0 1466000 -438.71055 -438.71055 -0.46849315 0.11294904 -0.6037727 -0.91465577 -438.71055 0 1466100 -438.71055 -438.71055 -0.33574808 -0.3316576 -0.38159262 -0.29399402 -438.71055 0 1466200 -438.71055 -438.71055 -0.016274131 -0.026043218 -0.0049684448 -0.017810731 -438.71055 0 1466300 -438.71055 -438.71055 -2.7473083e-07 3.7116818e-06 -2.76297e-06 -1.7729043e-06 -438.71055 0 1466400 -438.71055 -438.71055 -5.71399e-07 -1.8517796e-06 1.4627664e-06 -1.3251838e-06 -438.71055 0 1466500 -438.71055 -438.71055 -3.2098315e-08 -1.4284601e-08 2.2754228e-08 -1.0476457e-07 -438.71055 0 1466600 -438.71055 -438.71055 -4.27187e-09 -3.5401722e-09 -7.0847748e-09 -2.190663e-09 -438.71055 0 1466700 -438.71055 -438.71055 1.2950119e-08 1.4335617e-08 8.9447323e-09 1.5570007e-08 -438.71055 0 1466738 -438.71055 -438.71055 -4.8884442e-09 3.6969768e-10 -1.3040104e-08 -1.9949264e-09 -438.71055 0 Loop time of 0.525082 on 1 procs for 986 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 = -438.710144656 -438.710549577 -438.710549577 Force two-norm initial, final = 0.624831 1.63398e-11 Force max component initial, final = 0.462465 1.60607e-11 Final line search alpha, max atom move = 1 1.60607e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41864 | 0.41864 | 0.41864 | 0.0 | 79.73 Neigh | 0.030303 | 0.030303 | 0.030303 | 0.0 | 5.77 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 3.62 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.04 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.16 Other | | 0.0561 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 126 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 : 1466738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466738 -438.66514 -438.66514 -59.148783 -277.85784 -139.83314 240.24463 -438.66514 0 1466800 -438.66543 -438.66543 -22.773117 -16.692734 -33.535136 -18.091481 -438.66543 0 1466900 -438.66544 -438.66544 -0.049350125 -0.23844022 -0.23105051 0.32144036 -438.66544 0 1467000 -438.66544 -438.66544 -0.0080011275 -0.001561161 -0.017565011 -0.0048772106 -438.66544 0 1467100 -438.66544 -438.66544 -0.00033524768 0.018694359 -0.0048989362 -0.014801165 -438.66544 0 1467200 -438.66544 -438.66544 -0.0021190104 -0.0043346433 -0.0029970074 0.00097461934 -438.66544 0 1467300 -438.66544 -438.66544 -5.8013787e-06 -1.367991e-05 -8.182723e-06 4.458497e-06 -438.66544 0 1467381 -438.66544 -438.66544 2.8841082e-09 1.2402119e-07 4.6210592e-07 -5.7747479e-07 -438.66544 0 Loop time of 0.368719 on 1 procs for 643 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 = -438.665139864 -438.665442237 -438.665442237 Force two-norm initial, final = 0.487668 9.80106e-10 Force max component initial, final = 0.3422 7.11027e-10 Final line search alpha, max atom move = 1 7.11027e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29528 | 0.29528 | 0.29528 | 0.0 | 80.08 Neigh | 0.020036 | 0.020036 | 0.020036 | 0.0 | 5.43 Comm | 0.012948 | 0.012948 | 0.012948 | 0.0 | 3.51 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.16 Other | | 0.03975 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 78 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 : 1467381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467381 -438.63363 -438.63363 -20.134202 -173.17539 -77.908262 190.68104 -438.63363 0 1467400 -438.63379 -438.63379 -15.60851 -19.54095 -11.271778 -16.012801 -438.63379 0 1467500 -438.63382 -438.63382 -8.301979 -13.349096 -4.0226751 -7.5341656 -438.63382 0 1467600 -438.63382 -438.63382 -0.55639546 -1.5025128 0.29949574 -0.46616934 -438.63382 0 1467700 -438.63382 -438.63382 0.071763878 0.034196102 0.25545368 -0.074358149 -438.63382 0 1467800 -438.63382 -438.63382 -0.050007808 -0.020869071 -0.059154941 -0.069999413 -438.63382 0 1467900 -438.63382 -438.63382 -0.0060255657 -0.0078012981 -0.0045228719 -0.0057525271 -438.63382 0 1468000 -438.63382 -438.63382 -0.0026267338 -0.0056816441 0.0053341688 -0.0075327261 -438.63382 0 1468100 -438.63382 -438.63382 0.0066721571 0.0068931742 0.0057522415 0.0073710554 -438.63382 0 1468176 -438.63382 -438.63382 1.1323943e-06 -3.2199493e-06 -3.1774046e-05 3.8391179e-05 -438.63382 0 Loop time of 0.426546 on 1 procs for 795 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.633631481 -438.633818897 -438.633818897 Force two-norm initial, final = 0.335012 1.1603e-07 Force max component initial, final = 0.234831 4.72731e-08 Final line search alpha, max atom move = 1 4.72731e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32075 | 0.32075 | 0.32075 | 0.0 | 75.20 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 5.07 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 3.66 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.18 Other | | 0.06764 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 74 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 : 1468176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468176 -438.6175 -438.6175 1.2010605 -77.902059 -28.67158 110.17682 -438.6175 0 1468200 -438.61756 -438.61756 5.463876 2.4529517 4.1817359 9.7569402 -438.61756 0 1468300 -438.61757 -438.61757 2.0355326 3.5229216 0.96430061 1.6193756 -438.61757 0 1468400 -438.61757 -438.61757 -0.32589572 0.32836673 -0.38248424 -0.92356964 -438.61757 0 1468500 -438.61757 -438.61757 0.20624529 0.31544162 -0.17195694 0.4752512 -438.61757 0 1468600 -438.61757 -438.61757 -0.001144455 -0.0010565277 -0.0039645478 0.0015877106 -438.61757 0 1468700 -438.61757 -438.61757 2.3081326e-06 9.4774059e-06 4.4482075e-06 -7.0012155e-06 -438.61757 0 1468800 -438.61757 -438.61757 -3.3103397e-08 -3.0129142e-07 3.5873401e-08 1.6610782e-07 -438.61757 0 1468900 -438.61757 -438.61757 1.0494901e-08 7.8275163e-08 -2.999471e-08 -1.6795749e-08 -438.61757 0 1469000 -438.61757 -438.61757 -1.7435553e-09 -2.9531621e-09 -4.0023983e-10 -1.877264e-09 -438.61757 0 1469063 -438.61757 -438.61757 1.4800209e-10 -1.7344197e-10 -5.7589529e-11 6.7503776e-10 -438.61757 0 Loop time of 0.711397 on 1 procs for 887 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 = -438.617496462 -438.617574078 -438.617574078 Force two-norm initial, final = 0.173024 1.38272e-12 Force max component initial, final = 0.135687 8.31279e-13 Final line search alpha, max atom move = 1 8.31279e-13 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59604 | 0.59604 | 0.59604 | 0.0 | 83.78 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 1.54 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.23 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.12 Other | | 0.08752 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1469063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469063 -438.61754 -438.61754 0.14740471 0.030818938 -0.025969009 0.43736419 -438.61754 0 1469100 -438.61756 -438.61756 -0.31359085 0.27319798 -1.1963885 -0.017582027 -438.61756 0 1469200 -438.61756 -438.61756 3.3806585 4.1460223 1.7432803 4.2526729 -438.61756 0 1469300 -438.61756 -438.61756 0.13827963 -0.10166486 0.42867883 0.087824938 -438.61756 0 1469400 -438.61756 -438.61756 0.052111222 0.033816402 0.12007567 0.0024415981 -438.61756 0 1469500 -438.61756 -438.61756 0.052274161 0.12011272 -0.11486099 0.15157076 -438.61756 0 1469600 -438.61756 -438.61756 0.048007513 -0.0055870612 0.049154649 0.10045495 -438.61756 0 1469700 -438.61756 -438.61756 0.044429977 0.061340264 0.074331748 -0.0023820802 -438.61756 0 1469800 -438.61756 -438.61756 0.0021533312 0.0054043344 -0.003582568 0.0046382272 -438.61756 0 1469850 -438.61756 -438.61756 -0.00063436288 -0.001476676 0.00028844317 -0.0007148558 -438.61756 0 Loop time of 0.797321 on 1 procs for 787 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 = -438.617541834 -438.617561503 -438.617561503 Force two-norm initial, final = 0.0169512 3.2401e-06 Force max component initial, final = 0.00601106 1.8186e-06 Final line search alpha, max atom move = 1 1.8186e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63193 | 0.63193 | 0.63193 | 0.0 | 79.26 Neigh | 0.00385 | 0.00385 | 0.00385 | 0.0 | 0.48 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 1.83 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.10 Other | | 0.146 | | | 18.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1469850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469850 -438.63371 -438.63371 -0.8300548 77.387663 28.145961 -108.02379 -438.63371 0 1469900 -438.63378 -438.63378 -6.5052257 -8.5162254 6.5244505 -17.523902 -438.63378 0 1470000 -438.63378 -438.63378 3.632975 1.7880571 5.8157041 3.2951639 -438.63378 0 1470100 -438.63378 -438.63378 -0.080770646 0.59458962 0.40321975 -1.2401213 -438.63378 0 1470200 -438.63378 -438.63378 0.0069120395 -0.011934232 0.021688079 0.010982272 -438.63378 0 1470219 -438.63378 -438.63378 -0.0022499007 -0.017563468 0.021397988 -0.010584222 -438.63378 0 Loop time of 0.333937 on 1 procs for 369 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 = -438.633707095 -438.633783267 -438.633783267 Force two-norm initial, final = 0.170305 3.67633e-05 Force max component initial, final = 0.133036 2.63523e-05 Final line search alpha, max atom move = 1 2.63523e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26268 | 0.26268 | 0.26268 | 0.0 | 78.66 Neigh | 0.020162 | 0.020162 | 0.020162 | 0.0 | 6.04 Comm | 0.028944 | 0.028944 | 0.028944 | 0.0 | 8.67 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.10 Other | | 0.02174 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1470219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470219 -438.66521 -438.66521 21.458616 171.76762 77.533665 -184.92543 -438.66521 0 1470300 -438.66539 -438.66539 -0.18076312 -0.75699661 -0.9781649 1.1928722 -438.66539 0 1470400 -438.66539 -438.66539 0.28278588 -1.301021 0.4511885 1.6981902 -438.66539 0 1470500 -438.66539 -438.66539 0.11300302 0.0085940903 0.23048339 0.099931577 -438.66539 0 1470600 -438.66539 -438.66539 -0.0027650695 -0.0099008226 -0.025909614 0.027515228 -438.66539 0 1470700 -438.66539 -438.66539 -0.00014433352 -0.00014442402 -2.5038376e-05 -0.00026353817 -438.66539 0 1470800 -438.66539 -438.66539 -1.4393696e-07 -9.7732195e-08 -1.5130039e-07 -1.8277829e-07 -438.66539 0 1470900 -438.66539 -438.66539 4.1370773e-09 9.8377484e-09 6.083323e-09 -3.5098396e-09 -438.66539 0 1470998 -438.66539 -438.66539 -2.1164679e-09 -1.9771552e-09 -2.8621335e-09 -1.510115e-09 -438.66539 0 Loop time of 0.360484 on 1 procs for 779 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 = -438.665208609 -438.665389957 -438.665389957 Force two-norm initial, final = 0.328554 5.01214e-12 Force max component initial, final = 0.227743 3.52475e-12 Final line search alpha, max atom move = 1 3.52475e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28738 | 0.28738 | 0.28738 | 0.0 | 79.72 Neigh | 0.014808 | 0.014808 | 0.014808 | 0.0 | 4.11 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 3.83 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.05 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.19 Other | | 0.04363 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1470998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470998 -438.71019 -438.71019 63.329512 275.67827 140.10515 -225.79489 -438.71019 0 1471000 -438.71027 -438.71027 -44.159752 -46.306683 -63.814987 -22.357584 -438.71027 0 1471100 -438.71047 -438.71047 -2.4465839 -5.7213377 -5.4168865 3.7984726 -438.71047 0 1471200 -438.71047 -438.71047 0.083187344 0.01428323 0.08820821 0.14707059 -438.71047 0 1471300 -438.71047 -438.71047 0.37974529 -0.24679298 0.58464685 0.80138199 -438.71047 0 1471400 -438.71047 -438.71047 -0.00064157558 -0.0064972936 -0.0079983937 0.012570961 -438.71047 0 1471500 -438.71047 -438.71047 -0.0098541322 -0.0084733228 0.0073125984 -0.028401672 -438.71047 0 1471600 -438.71047 -438.71047 0.0012673661 0.0014287283 0.0011215416 0.0012518284 -438.71047 0 1471700 -438.71047 -438.71047 -7.5546072e-05 -6.4729001e-05 0.0001382781 -0.00030018731 -438.71047 0 1471800 -438.71047 -438.71047 -5.1715975e-08 1.221296e-07 -4.1942997e-07 1.4215244e-07 -438.71047 0 1471900 -438.71047 -438.71047 -9.3215119e-10 -1.0582215e-09 -2.9115299e-09 1.1732978e-09 -438.71047 0 1471978 -438.71047 -438.71047 7.0607642e-09 3.5373542e-09 8.4657415e-09 9.1791968e-09 -438.71047 0 Loop time of 0.830335 on 1 procs for 980 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.710191213 -438.710471078 -438.710471078 Force two-norm initial, final = 0.474804 1.60194e-11 Force max component initial, final = 0.339509 1.13072e-11 Final line search alpha, max atom move = 1 1.13072e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72253 | 0.72253 | 0.72253 | 0.0 | 87.02 Neigh | 0.016329 | 0.016329 | 0.016329 | 0.0 | 1.97 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 2.14 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.11 Other | | 0.07262 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1471978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471978 -438.76642 -438.76642 109.20214 373.21887 201.7355 -247.34794 -438.76642 0 1472000 -438.76674 -438.76674 6.7461252 7.221509 5.219033 7.7978335 -438.76674 0 1472100 -438.76678 -438.76678 -1.6055444 -0.96012669 -2.12639 -1.7301167 -438.76678 0 1472200 -438.76678 -438.76678 -0.019005394 -0.038104991 -0.088731988 0.069820799 -438.76678 0 1472300 -438.76678 -438.76678 -0.14085998 0.14092996 -0.22748299 -0.3360269 -438.76678 0 1472400 -438.76678 -438.76678 -0.016219686 -0.014918171 -0.045658393 0.011917507 -438.76678 0 1472500 -438.76678 -438.76678 -0.001867369 -0.00019013188 -0.0021145381 -0.0032974368 -438.76678 0 1472600 -438.76678 -438.76678 0.00069557005 -9.779556e-05 0.0035240511 -0.0013395454 -438.76678 0 1472672 -438.76678 -438.76678 -0.00030934697 -0.00055510831 0.0004650423 -0.0008379749 -438.76678 0 Loop time of 0.72265 on 1 procs for 694 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.766417483 -438.766778451 -438.766778451 Force two-norm initial, final = 0.607708 1.507e-06 Force max component initial, final = 0.459644 1.03235e-06 Final line search alpha, max atom move = 1 1.03235e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56253 | 0.56253 | 0.56253 | 0.0 | 77.84 Neigh | 0.036656 | 0.036656 | 0.036656 | 0.0 | 5.07 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.1079 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1472672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472672 -438.83182 -438.83182 146.93466 440.95155 256.34969 -256.49727 -438.83182 0 1472700 -438.83219 -438.83219 -18.878857 -44.587603 -10.945746 -1.1032226 -438.83219 0 1472800 -438.83224 -438.83224 -2.3541709 -2.1726258 -2.5755781 -2.3143088 -438.83224 0 1472900 -438.83224 -438.83224 0.12474464 0.25120906 0.041530001 0.081494868 -438.83224 0 1473000 -438.83224 -438.83224 -0.01418414 -0.019885144 -0.17539811 0.15273083 -438.83224 0 1473100 -438.83224 -438.83224 -0.0050541907 -0.0080721752 -0.0013272749 -0.0057631219 -438.83224 0 1473200 -438.83224 -438.83224 -0.00014042291 -0.0003758167 -0.00029539023 0.00024993819 -438.83224 0 1473300 -438.83224 -438.83224 -1.3972973e-06 3.9823403e-07 -4.0482574e-07 -4.1853003e-06 -438.83224 0 1473400 -438.83224 -438.83224 1.2677273e-08 4.9225458e-09 2.4817346e-08 8.2919263e-09 -438.83224 0 1473401 -438.83224 -438.83224 -1.817695e-08 -1.1499543e-08 5.8157809e-08 -1.0118912e-07 -438.83224 0 Loop time of 0.630843 on 1 procs for 729 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 = -438.831816465 -438.83224041 -438.83224041 Force two-norm initial, final = 0.705845 1.44908e-10 Force max component initial, final = 0.543089 1.24675e-10 Final line search alpha, max atom move = 1 1.24675e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49011 | 0.49011 | 0.49011 | 0.0 | 77.69 Neigh | 0.041397 | 0.041397 | 0.041397 | 0.0 | 6.56 Comm | 0.02456 | 0.02456 | 0.02456 | 0.0 | 3.89 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.11 Other | | 0.07392 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1473401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473401 -438.90123 -438.90123 88.63956 357.58779 237.30394 -328.97306 -438.90123 0 1473500 -438.90195 -438.90195 4.2667399 3.6992417 12.968367 -3.8673886 -438.90195 0 1473600 -438.90195 -438.90195 1.7795873 -1.0212813 3.9440484 2.4159949 -438.90195 0 1473700 -438.90195 -438.90195 0.021396351 0.42807205 -0.26945511 -0.09442788 -438.90195 0 1473800 -438.90195 -438.90195 0.00034233005 -0.0093924429 -0.0057843371 0.01620377 -438.90195 0 1473900 -438.90195 -438.90195 -4.7765318e-05 -0.00013993382 -1.9755166e-05 1.6393033e-05 -438.90195 0 1474000 -438.90195 -438.90195 5.8477901e-06 5.3432689e-06 5.8147481e-06 6.3853534e-06 -438.90195 0 1474100 -438.90195 -438.90195 4.5401549e-08 7.1305763e-08 3.5781063e-08 2.9117821e-08 -438.90195 0 1474200 -438.90195 -438.90195 -2.1496653e-08 -6.8774087e-09 -3.2496773e-08 -2.5115777e-08 -438.90195 0 1474258 -438.90195 -438.90195 -1.0580487e-09 -4.8808659e-10 -1.4121538e-09 -1.2739056e-09 -438.90195 0 Loop time of 0.45988 on 1 procs for 857 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 = -438.90123039 -438.901954995 -438.901954995 Force two-norm initial, final = 0.672073 2.62556e-12 Force max component initial, final = 0.440448 1.73928e-12 Final line search alpha, max atom move = 1 1.73928e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36033 | 0.36033 | 0.36033 | 0.0 | 78.35 Neigh | 0.021521 | 0.021521 | 0.021521 | 0.0 | 4.68 Comm | 0.026977 | 0.026977 | 0.026977 | 0.0 | 5.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.16 Other | | 0.05013 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1474258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474258 -438.96484 -438.96484 -62.362513 131.81724 136.2642 -455.16898 -438.96484 0 1474300 -438.96613 -438.96613 -2.5721878 4.3192198 -0.21083248 -11.824951 -438.96613 0 1474400 -438.96621 -438.96621 0.58251798 -0.67960232 -2.0224204 4.4495767 -438.96621 0 1474500 -438.96621 -438.96621 0.060295668 -0.037344993 -0.30350521 0.5217372 -438.96621 0 1474600 -438.96621 -438.96621 -0.10533282 0.081591477 -0.25005882 -0.14753111 -438.96621 0 1474700 -438.96621 -438.96621 0.083308063 0.098497045 0.077018328 0.074408817 -438.96621 0 1474743 -438.96621 -438.96621 0.026518128 0.015681346 0.030219057 0.033653981 -438.96621 0 Loop time of 0.482419 on 1 procs for 485 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.964837617 -438.96621001 -438.96621001 Force two-norm initial, final = 0.621531 6.13235e-05 Force max component initial, final = 0.560665 4.14651e-05 Final line search alpha, max atom move = 1 4.14651e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35343 | 0.35343 | 0.35343 | 0.0 | 73.26 Neigh | 0.070946 | 0.070946 | 0.070946 | 0.0 | 14.71 Comm | 0.011491 | 0.011491 | 0.011491 | 0.0 | 2.38 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.012733 | 0.012733 | 0.012733 | 0.0 | 2.64 Other | | 0.03373 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1474743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474743 -439.01189 -439.01189 -123.4339 88.488344 19.126643 -477.9167 -439.01189 0 1474800 -439.01344 -439.01344 1.1164966 1.2307929 -0.76359224 2.8822891 -439.01344 0 1474900 -439.01348 -439.01348 3.1081935 -0.91688044 6.2381169 4.0033441 -439.01348 0 1475000 -439.01348 -439.01348 0.29867133 0.2343338 0.31687129 0.34480891 -439.01348 0 1475100 -439.01348 -439.01348 -0.091852844 -0.17599052 -0.067182074 -0.032385939 -439.01348 0 1475200 -439.01348 -439.01348 -0.00059211813 0.0007686934 -0.0026666124 0.00012156459 -439.01348 0 1475300 -439.01348 -439.01348 2.9668226e-05 -0.00014436495 -0.00018095257 0.00041432221 -439.01348 0 1475400 -439.01348 -439.01348 6.3377615e-06 7.2041827e-06 6.6397872e-06 5.1693146e-06 -439.01348 0 1475491 -439.01348 -439.01348 -1.4489424e-07 -1.5920944e-07 2.8880896e-08 -3.0435416e-07 -439.01348 0 Loop time of 0.741926 on 1 procs for 748 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.011886724 -439.013482497 -439.013482497 Force two-norm initial, final = 0.615289 4.32555e-10 Force max component initial, final = 0.588658 3.74953e-10 Final line search alpha, max atom move = 1 3.74953e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5708 | 0.5708 | 0.5708 | 0.0 | 76.94 Neigh | 0.047273 | 0.047273 | 0.047273 | 0.0 | 6.37 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.96 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.101 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 118 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 : 1475491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475491 -439.03567 -439.03567 -26.858605 327.54365 -65.136412 -342.98306 -439.03567 0 1475500 -439.03642 -439.03642 141.20677 213.5566 49.640729 160.42299 -439.03642 0 1475600 -439.03673 -439.03673 2.9508824 2.0070665 8.0451751 -1.1995944 -439.03673 0 1475700 -439.03674 -439.03674 0.31178944 0.18598377 -0.53136382 1.2807484 -439.03674 0 1475800 -439.03674 -439.03674 -0.21389226 0.028861057 -0.67976227 0.0092244413 -439.03674 0 1475886 -439.03674 -439.03674 -0.23116973 -0.22332519 -0.25645557 -0.21372842 -439.03674 0 Loop time of 0.404871 on 1 procs for 395 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 = -439.035671218 -439.036743757 -439.036743757 Force two-norm initial, final = 0.598596 0.000495104 Force max component initial, final = 0.422419 0.000315909 Final line search alpha, max atom move = 1 0.000315909 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26926 | 0.26926 | 0.26926 | 0.0 | 66.50 Neigh | 0.076693 | 0.076693 | 0.076693 | 0.0 | 18.94 Comm | 0.0089996 | 0.0089996 | 0.0089996 | 0.0 | 2.22 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.09 Other | | 0.0495 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 116 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 : 1475886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475886 -439.03486 -439.03486 152.49284 651.36248 -87.939634 -105.94432 -439.03486 0 1475900 -439.03537 -439.03537 15.248684 51.049682 -37.668474 32.364844 -439.03537 0 1476000 -439.03544 -439.03544 -0.71877118 -0.10786379 -0.64542348 -1.4030263 -439.03544 0 1476100 -439.03545 -439.03545 -1.4556789 -0.26356238 -1.3589615 -2.744513 -439.03545 0 1476200 -439.03545 -439.03545 0.33384407 0.32978638 0.10537918 0.56636666 -439.03545 0 1476300 -439.03545 -439.03545 0.005955436 -0.0018380035 0.027917994 -0.0082136825 -439.03545 0 1476400 -439.03545 -439.03545 0.0029650264 -0.00038548818 0.0032284791 0.0060520882 -439.03545 0 1476500 -439.03545 -439.03545 0.00063117639 -0.00089995937 0.001408505 0.0013849835 -439.03545 0 1476600 -439.03545 -439.03545 1.4998439e-05 3.8474909e-06 3.7051744e-06 3.744265e-05 -439.03545 0 1476700 -439.03545 -439.03545 -6.2993208e-08 -8.5822324e-08 -3.3108285e-08 -7.0049014e-08 -439.03545 0 1476800 -439.03545 -439.03545 6.4283728e-09 5.6709835e-08 -1.5140238e-08 -2.2284478e-08 -439.03545 0 1476805 -439.03545 -439.03545 8.1989936e-09 1.6925863e-08 -7.9029157e-09 1.5574034e-08 -439.03545 0 Loop time of 0.482101 on 1 procs for 919 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 = -439.034862372 -439.035450535 -439.035450535 Force two-norm initial, final = 0.821571 3.27476e-11 Force max component initial, final = 0.802182 2.08324e-11 Final line search alpha, max atom move = 1 2.08324e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34362 | 0.34362 | 0.34362 | 0.0 | 71.28 Neigh | 0.052859 | 0.052859 | 0.052859 | 0.0 | 10.96 Comm | 0.01717 | 0.01717 | 0.01717 | 0.0 | 3.56 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.04 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.18 Other | | 0.0674 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1476805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476805 -439.02017 -439.02017 218.14693 671.23877 -87.879634 71.08164 -439.02017 0 1476900 -439.02075 -439.02075 -17.207822 -9.7472922 -24.662228 -17.213947 -439.02075 0 1477000 -439.02077 -439.02077 -11.380478 -10.593355 -15.250269 -8.2978105 -439.02077 0 1477100 -439.02078 -439.02078 -0.1675237 0.78587276 -0.86670291 -0.42174093 -439.02078 0 1477200 -439.02078 -439.02078 0.0094887713 0.013639004 0.010631552 0.0041957577 -439.02078 0 1477300 -439.02078 -439.02078 -0.019880869 -0.018049757 -0.0011878245 -0.040405027 -439.02078 0 1477400 -439.02078 -439.02078 -0.0167532 -0.016057395 -0.0024355697 -0.031766636 -439.02078 0 1477500 -439.02078 -439.02078 -0.011451538 -0.013699902 0.0087733724 -0.029428085 -439.02078 0 1477600 -439.02078 -439.02078 0.0033826509 0.0024430637 0.002131085 0.0055738039 -439.02078 0 1477700 -439.02078 -439.02078 -1.7104055e-07 -5.073301e-05 2.8867247e-05 2.1352642e-05 -439.02078 0 1477710 -439.02078 -439.02078 -8.8862487e-07 5.7229832e-06 2.7769776e-05 -3.6158634e-05 -439.02078 0 Loop time of 0.423888 on 1 procs for 905 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 = -439.020172456 -439.020777098 -439.020777098 Force two-norm initial, final = 0.839481 5.69738e-08 Force max component initial, final = 0.82673 4.45476e-08 Final line search alpha, max atom move = 1 4.45476e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32782 | 0.32782 | 0.32782 | 0.0 | 77.34 Neigh | 0.025927 | 0.025927 | 0.025927 | 0.0 | 6.12 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 4.28 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.18 Other | | 0.05108 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1477710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477710 -439.0141 -439.0141 31.175381 199.06834 -98.734589 -6.8076046 -439.0141 0 1477800 -439.01463 -439.01463 -2.062324 -13.216833 -7.7928197 14.82268 -439.01463 0 1477900 -439.01466 -439.01466 -0.61520551 -0.73436098 -3.1622678 2.0510122 -439.01466 0 1478000 -439.01467 -439.01467 5.6217759 -0.86364315 8.9131939 8.815777 -439.01467 0 1478100 -439.01467 -439.01467 3.9123711 3.5241672 9.3840751 -1.1711291 -439.01467 0 1478200 -439.01468 -439.01468 0.042866756 -0.037792236 0.067017269 0.099375234 -439.01468 0 1478300 -439.01468 -439.01468 -0.0062494804 -0.011138968 -0.051092414 0.043482941 -439.01468 0 1478400 -439.01468 -439.01468 -0.0012260713 -0.043102432 -0.0049748287 0.044399047 -439.01468 0 1478500 -439.01468 -439.01468 0.00028921769 0.0006523837 0.00053404054 -0.00031877117 -439.01468 0 1478600 -439.01468 -439.01468 1.9212865e-05 1.9376814e-05 2.3119098e-05 1.5142682e-05 -439.01468 0 1478700 -439.01468 -439.01468 4.7657526e-08 1.9833437e-08 -5.380854e-08 1.7694768e-07 -439.01468 0 1478800 -439.01468 -439.01468 -5.9701675e-09 -6.1973266e-09 -6.5006572e-09 -5.2125188e-09 -439.01468 0 1478831 -439.01468 -439.01468 -2.9571698e-10 -2.1778729e-09 -1.3386573e-09 2.6293793e-09 -439.01468 0 Loop time of 0.528927 on 1 procs for 1121 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 = -439.014103558 -439.014676804 -439.014676804 Force two-norm initial, final = 0.279187 5.53168e-12 Force max component initial, final = 0.245234 3.23942e-12 Final line search alpha, max atom move = 1 3.23942e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40272 | 0.40272 | 0.40272 | 0.0 | 76.14 Neigh | 0.04101 | 0.04101 | 0.04101 | 0.0 | 7.75 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 4.09 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.04 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.18 Other | | 0.06234 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1478831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478831 -439.02271 -439.02271 -212.83211 -402.87276 -100.6658 -134.95777 -439.02271 0 1478900 -439.02299 -439.02299 -13.3886 -11.722272 -12.150578 -16.292949 -439.02299 0 1479000 -439.02299 -439.02299 -0.90177019 -1.5907035 0.48832155 -1.6029286 -439.02299 0 1479100 -439.023 -439.023 -0.022876795 0.42350923 -0.8803494 0.38820978 -439.023 0 1479200 -439.023 -439.023 -0.0103419 -0.02653544 -0.013354621 0.0088643598 -439.023 0 1479300 -439.023 -439.023 -0.00048818709 -0.0012377408 -0.0018109634 0.0015841429 -439.023 0 1479400 -439.023 -439.023 -0.00091224725 -0.0011513925 -0.00092353854 -0.00066181068 -439.023 0 1479500 -439.023 -439.023 -1.651779e-06 -6.6720062e-06 3.318847e-06 -1.6021779e-06 -439.023 0 1479600 -439.023 -439.023 -1.4667234e-09 1.3023161e-09 -1.8934461e-08 1.3231974e-08 -439.023 0 1479700 -439.023 -439.023 -3.2972361e-09 -5.6116904e-09 -4.3517264e-09 7.1708686e-11 -439.023 0 1479800 -439.023 -439.023 -4.2005781e-10 9.5772e-10 -3.2647827e-10 -1.8914152e-09 -439.023 0 1479864 -439.023 -439.023 3.2225439e-09 3.7430485e-09 3.3218099e-09 2.6027734e-09 -439.023 0 Loop time of 0.80503 on 1 procs for 1033 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 = -439.022711727 -439.022995517 -439.022995517 Force two-norm initial, final = 0.539818 7.10635e-12 Force max component initial, final = 0.496333 4.61191e-12 Final line search alpha, max atom move = 1 4.61191e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66938 | 0.66938 | 0.66938 | 0.0 | 83.15 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 2.05 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 2.36 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.03 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.12 Other | | 0.09892 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1479864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479864 -439.02405 -439.02405 -258.61238 -667.29005 -77.259442 -31.287661 -439.02405 0 1479900 -439.02449 -439.02449 1.1049123 -0.073997839 2.7550055 0.63372912 -439.02449 0 1480000 -439.02451 -439.02451 5.3281513 7.6573503 5.3901586 2.936945 -439.02451 0 1480100 -439.02452 -439.02452 -3.1214081 -10.71239 -1.5719731 2.9201385 -439.02452 0 1480200 -439.02452 -439.02452 -0.86072019 -0.85175523 -1.5104187 -0.21998661 -439.02452 0 1480300 -439.02452 -439.02452 -0.35648137 -0.71115703 -0.44335854 0.085071448 -439.02452 0 1480400 -439.02452 -439.02452 -0.03451989 -0.007824263 0.011248529 -0.10698394 -439.02452 0 1480500 -439.02452 -439.02452 -0.095057885 -0.099849821 -0.162779 -0.02254483 -439.02452 0 1480600 -439.02452 -439.02452 0.12429636 0.10002604 0.15753065 0.11533238 -439.02452 0 1480700 -439.02452 -439.02452 0.026711991 0.030631965 0.024830337 0.024673669 -439.02452 0 1480800 -439.02452 -439.02452 0.0111738 -0.027450457 0.031508529 0.029463328 -439.02452 0 1480900 -439.02452 -439.02452 0.008540877 -0.017601982 0.037985405 0.005239208 -439.02452 0 1481000 -439.02452 -439.02452 0.019680093 0.0092276374 0.038806826 0.011005816 -439.02452 0 1481100 -439.02452 -439.02452 0.019545777 0.02984927 0.035229237 -0.0064411755 -439.02452 0 1481200 -439.02452 -439.02452 0.0013204905 -0.00049325846 0.0035286381 0.00092609192 -439.02452 0 1481300 -439.02452 -439.02452 9.4411401e-05 -0.010871621 0.017936194 -0.0067813383 -439.02452 0 1481400 -439.02452 -439.02452 -0.00024634965 -0.00010510245 -0.00027993467 -0.00035401184 -439.02452 0 1481480 -439.02452 -439.02452 -1.9484322e-06 2.2520001e-05 -2.5024791e-05 -3.3405065e-06 -439.02452 0 Loop time of 1.07614 on 1 procs for 1616 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 = -439.024053605 -439.02451666 -439.02451666 Force two-norm initial, final = 0.830011 4.1935e-08 Force max component initial, final = 0.821954 3.08131e-08 Final line search alpha, max atom move = 1 3.08131e-08 Iterations, force evaluations = 1616 3232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85676 | 0.85676 | 0.85676 | 0.0 | 79.61 Neigh | 0.018464 | 0.018464 | 0.018464 | 0.0 | 1.72 Comm | 0.045596 | 0.045596 | 0.045596 | 0.0 | 4.24 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.04 Modify | 0.0017087 | 0.0017087 | 0.0017087 | 0.0 | 0.16 Other | | 0.1532 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1481480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481480 -438.99808 -438.99808 -102.56441 -500.19412 -66.643563 259.14446 -438.99808 0 1481500 -438.99881 -438.99881 -8.4722035 -2.8191598 -0.86399443 -21.733456 -438.99881 0 1481600 -438.99891 -438.99891 1.1218191 0.90704281 0.81846714 1.6399473 -438.99891 0 1481700 -438.99891 -438.99891 -13.369336 -13.722836 -11.76981 -14.615362 -438.99891 0 1481800 -438.99892 -438.99892 -0.027054387 -0.076794908 -0.037678761 0.033310507 -438.99892 0 1481900 -438.99892 -438.99892 -0.055631629 -0.097475655 0.10092768 -0.17034691 -438.99892 0 1482000 -438.99892 -438.99892 -0.00016416324 0.00051258622 -0.0047201323 0.0037150564 -438.99892 0 1482100 -438.99892 -438.99892 0.00020175142 0.00018504391 0.00020599319 0.00021421715 -438.99892 0 1482200 -438.99892 -438.99892 -1.1159099e-06 3.1728022e-07 5.1316604e-06 -8.7966703e-06 -438.99892 0 1482300 -438.99892 -438.99892 -5.0705456e-10 -2.7392395e-09 -9.1563256e-09 1.0374401e-08 -438.99892 0 1482400 -438.99892 -438.99892 2.1443095e-09 2.1161135e-09 3.2555099e-09 1.0613052e-09 -438.99892 0 1482497 -438.99892 -438.99892 -6.7147942e-09 -4.6558678e-09 -4.2278425e-09 -1.1260672e-08 -438.99892 0 Loop time of 1.03394 on 1 procs for 1017 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 = -438.998080465 -438.998917413 -438.998917413 Force two-norm initial, final = 0.705628 1.59539e-11 Force max component initial, final = 0.616028 1.38633e-11 Final line search alpha, max atom move = 1 1.38633e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83943 | 0.83943 | 0.83943 | 0.0 | 81.19 Neigh | 0.045802 | 0.045802 | 0.045802 | 0.0 | 4.43 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 2.06 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.10 Other | | 0.1262 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1482497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482497 -438.94214 -438.94214 45.85007 -275.87174 -83.982603 497.40455 -438.94214 0 1482500 -438.94237 -438.94237 133.97064 125.29613 130.69482 145.92097 -438.94237 0 1482600 -438.94378 -438.94378 -5.8575523 2.1486281 -11.131209 -8.5900763 -438.94378 0 1482700 -438.94379 -438.94379 -2.0542104 -1.0422355 -2.8720091 -2.2483866 -438.94379 0 1482800 -438.94379 -438.94379 -1.0577292 -1.0767394 -0.70541894 -1.3910294 -438.94379 0 1482900 -438.94379 -438.94379 0.59870204 0.49555429 0.76114364 0.53940819 -438.94379 0 1483000 -438.94379 -438.94379 -0.0004398702 0.0023015081 -0.0044020214 0.0007809027 -438.94379 0 1483100 -438.94379 -438.94379 -0.00013937891 -0.00010243236 -0.00016221358 -0.00015349079 -438.94379 0 1483200 -438.94379 -438.94379 -2.4769387e-07 -5.362778e-07 6.6802291e-08 -2.7360611e-07 -438.94379 0 1483300 -438.94379 -438.94379 6.2778519e-08 6.4100459e-08 5.848845e-08 6.574665e-08 -438.94379 0 1483400 -438.94379 -438.94379 1.7515751e-09 -2.9942857e-09 9.9462611e-09 -1.6972501e-09 -438.94379 0 1483472 -438.94379 -438.94379 1.670621e-10 4.7283373e-10 -2.3451449e-09 2.3734975e-09 -438.94379 0 Loop time of 0.597989 on 1 procs for 975 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 = -438.942137849 -438.943794177 -438.943794177 Force two-norm initial, final = 0.724195 4.39975e-12 Force max component initial, final = 0.612556 2.92199e-12 Final line search alpha, max atom move = 1 2.92199e-12 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42957 | 0.42957 | 0.42957 | 0.0 | 71.84 Neigh | 0.064318 | 0.064318 | 0.064318 | 0.0 | 10.76 Comm | 0.033564 | 0.033564 | 0.033564 | 0.0 | 5.61 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.04 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.17 Other | | 0.06929 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1483472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483472 -438.98002 -438.98002 60.527831 -145.15353 521.46941 -194.73239 -438.98002 0 1483500 -438.9804 -438.9804 -2.9581082 -2.9845996 -6.471419 0.58169394 -438.9804 0 1483600 -438.98042 -438.98042 -0.29944204 0.32195542 -0.52522176 -0.69505977 -438.98042 0 1483700 -438.98043 -438.98043 0.11971864 0.1583672 0.076448942 0.12433976 -438.98043 0 1483800 -438.98043 -438.98043 0.027659167 0.1018609 -0.014265776 -0.004617626 -438.98043 0 1483900 -438.98043 -438.98043 0.0031322002 0.0027382964 0.0035416196 0.0031166845 -438.98043 0 1484000 -438.98043 -438.98043 -4.2844642e-06 0.00024647664 3.2521904e-05 -0.00029185193 -438.98043 0 1484017 -438.98043 -438.98043 -2.3861631e-06 -3.8368748e-06 -2.5916264e-05 2.2594649e-05 -438.98043 0 Loop time of 0.34256 on 1 procs for 545 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 = -438.980015339 -438.9804252 -438.9804252 Force two-norm initial, final = 0.709954 5.06945e-08 Force max component initial, final = 0.642213 3.19001e-08 Final line search alpha, max atom move = 1 3.19001e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27652 | 0.27652 | 0.27652 | 0.0 | 80.72 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 5.91 Comm | 0.011299 | 0.011299 | 0.011299 | 0.0 | 3.30 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.15 Other | | 0.03387 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1484017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484017 -438.91628 -438.91628 96.281943 -154.32297 -95.895352 539.06415 -438.91628 0 1484100 -438.9181 -438.9181 -12.279383 -8.5615825 -20.025396 -8.2511707 -438.9181 0 1484200 -438.91812 -438.91812 -8.0143934 -13.425856 -12.947859 2.3305348 -438.91812 0 1484300 -438.91813 -438.91813 0.15562869 0.14138356 0.11511338 0.21038914 -438.91813 0 1484400 -438.91813 -438.91813 0.029859765 0.40842556 -0.16714356 -0.1517027 -438.91813 0 1484500 -438.91813 -438.91813 0.0034028342 -0.015408223 0.03580196 -0.010185235 -438.91813 0 1484600 -438.91813 -438.91813 0.0020589838 -0.012142574 0.0086810293 0.0096384956 -438.91813 0 1484668 -438.91813 -438.91813 0.037300247 0.045876039 0.057098731 0.0089259694 -438.91813 0 Loop time of 0.356724 on 1 procs for 651 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 = -438.916279477 -438.918125836 -438.918125836 Force two-norm initial, final = 0.718794 9.33648e-05 Force max component initial, final = 0.663912 7.03343e-05 Final line search alpha, max atom move = 1 7.03343e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26691 | 0.26691 | 0.26691 | 0.0 | 74.82 Neigh | 0.031943 | 0.031943 | 0.031943 | 0.0 | 8.95 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 4.15 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.17 Other | | 0.04234 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1484668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484668 -438.84522 -438.84522 -35.686541 -326.93539 -214.08554 433.96131 -438.84522 0 1484700 -438.84627 -438.84627 -7.9488503 -14.522759 -14.250609 4.9268179 -438.84627 0 1484800 -438.84639 -438.84639 12.574978 3.0285007 14.442872 20.253562 -438.84639 0 1484900 -438.8464 -438.8464 -0.1487834 0.13727432 -0.28121786 -0.30240667 -438.8464 0 1485000 -438.8464 -438.8464 0.49742344 0.42895795 0.55990058 0.50341179 -438.8464 0 1485093 -438.8464 -438.8464 0.0092343153 0.011312843 -0.0033019846 0.019692088 -438.8464 0 Loop time of 0.293959 on 1 procs for 425 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.845220386 -438.84640226 -438.84640226 Force two-norm initial, final = 0.729584 3.06349e-05 Force max component initial, final = 0.534506 2.42455e-05 Final line search alpha, max atom move = 1 2.42455e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21622 | 0.21622 | 0.21622 | 0.0 | 73.55 Neigh | 0.035569 | 0.035569 | 0.035569 | 0.0 | 12.10 Comm | 0.01167 | 0.01167 | 0.01167 | 0.0 | 3.97 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.16 Other | | 0.02996 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1485093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485093 -438.77601 -438.77601 -118.21766 -444.05925 -249.38633 338.7926 -438.77601 0 1485100 -438.7764 -438.7764 -419.72152 -242.94962 -522.85378 -493.36116 -438.7764 0 1485200 -438.77669 -438.77669 -0.69980701 0.85541582 0.025969903 -2.9808068 -438.77669 0 1485300 -438.77669 -438.77669 0.65244679 0.70676215 0.57471464 0.67586358 -438.77669 0 1485400 -438.77669 -438.77669 -0.23379642 1.1492477 -1.0947432 -0.75589377 -438.77669 0 1485500 -438.77669 -438.77669 0.026781866 0.025507258 0.041339722 0.013498617 -438.77669 0 1485600 -438.77669 -438.77669 0.00073255558 0.0010363745 0.0025374963 -0.0013762041 -438.77669 0 1485700 -438.77669 -438.77669 4.8463613e-05 0.00015899496 0.00011251053 -0.00012611466 -438.77669 0 1485800 -438.77669 -438.77669 -4.9984475e-09 -3.9245979e-07 1.2650139e-08 3.6481431e-07 -438.77669 0 1485900 -438.77669 -438.77669 4.1436161e-10 -5.658863e-08 1.5524095e-08 4.230762e-08 -438.77669 0 1485944 -438.77669 -438.77669 1.4228505e-09 2.4187396e-09 1.7318217e-09 1.1799034e-10 -438.77669 0 Loop time of 0.475836 on 1 procs for 851 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 = -438.776008411 -438.776689729 -438.776689729 Force two-norm initial, final = 0.758258 4.25864e-12 Force max component initial, final = 0.546942 2.97994e-12 Final line search alpha, max atom move = 1 2.97994e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34743 | 0.34743 | 0.34743 | 0.0 | 73.02 Neigh | 0.051694 | 0.051694 | 0.051694 | 0.0 | 10.86 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 4.58 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.04 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.17 Other | | 0.05392 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 111 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 : 1485944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485944 -438.71469 -438.71469 -102.29959 -406.03837 -209.46305 308.60264 -438.71469 0 1486000 -438.71519 -438.71519 0.96844764 -4.7463184 -3.4794462 11.131107 -438.71519 0 1486100 -438.71521 -438.71521 -4.2082958 -9.1882054 2.4036841 -5.8403661 -438.71521 0 1486200 -438.71522 -438.71522 -0.51658132 -1.2126835 0.74581494 -1.0828754 -438.71522 0 1486300 -438.71522 -438.71522 0.16299566 0.16768851 0.15477209 0.16652638 -438.71522 0 1486400 -438.71522 -438.71522 0.014972334 0.022944943 0.01464552 0.0073265387 -438.71522 0 1486500 -438.71522 -438.71522 0.0001831124 -0.00077803325 0.00035132013 0.00097605033 -438.71522 0 1486528 -438.71522 -438.71522 0.00036475692 0.00055842871 0.00017616872 0.00035967333 -438.71522 0 Loop time of 0.388659 on 1 procs for 584 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 = -438.714687938 -438.715215742 -438.715215742 Force two-norm initial, final = 0.683308 1.01092e-06 Force max component initial, final = 0.500086 6.87947e-07 Final line search alpha, max atom move = 1 6.87947e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30254 | 0.30254 | 0.30254 | 0.0 | 77.84 Neigh | 0.033087 | 0.033087 | 0.033087 | 0.0 | 8.51 Comm | 0.013951 | 0.013951 | 0.013951 | 0.0 | 3.59 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.15 Other | | 0.03835 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 126 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 : 1486528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486528 -438.664 -438.664 -56.680229 -309.99852 -146.25551 286.21334 -438.664 0 1486600 -438.66441 -438.66441 -1.2241812 0.61452976 2.113635 -6.4007084 -438.66441 0 1486700 -438.66442 -438.66442 -0.61107719 -0.8029455 -2.9377804 1.9074944 -438.66442 0 1486800 -438.66443 -438.66443 -0.099683659 -0.096622012 -0.077648373 -0.12478059 -438.66443 0 1486900 -438.66443 -438.66443 0.12798846 0.15316855 0.14615123 0.084645585 -438.66443 0 1487000 -438.66443 -438.66443 -0.0054551332 -0.01403033 0.0044109206 -0.0067459905 -438.66443 0 1487100 -438.66443 -438.66443 -0.015159645 -0.025415956 0.0041107331 -0.024173712 -438.66443 0 1487200 -438.66443 -438.66443 -0.0060853676 -0.025898609 0.01423723 -0.0065947243 -438.66443 0 1487300 -438.66443 -438.66443 9.3178438e-05 -0.00065173926 0.0010653012 -0.00013402664 -438.66443 0 1487400 -438.66443 -438.66443 6.5312463e-06 3.2047074e-06 1.1718869e-05 4.670162e-06 -438.66443 0 1487436 -438.66443 -438.66443 1.1236893e-05 1.3209251e-05 8.2010509e-06 1.2300378e-05 -438.66443 0 Loop time of 0.47832 on 1 procs for 908 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 = -438.663999811 -438.664427215 -438.664427215 Force two-norm initial, final = 0.554655 2.47199e-08 Force max component initial, final = 0.381784 1.62715e-08 Final line search alpha, max atom move = 1 1.62715e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36691 | 0.36691 | 0.36691 | 0.0 | 76.71 Neigh | 0.032504 | 0.032504 | 0.032504 | 0.0 | 6.80 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 4.04 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.19 Other | | 0.0585 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1487436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487436 -438.62609 -438.62609 -19.102111 -209.43112 -87.667245 239.79203 -438.62609 0 1487500 -438.62637 -438.62637 7.0013856 -6.8830497 11.654949 16.232258 -438.62637 0 1487600 -438.62638 -438.62638 -0.23378402 -0.18509697 -1.0239623 0.50770716 -438.62638 0 1487700 -438.62638 -438.62638 0.20426981 0.015884261 0.25462661 0.34229856 -438.62638 0 1487800 -438.62638 -438.62638 -0.2593979 -0.29799815 -0.20381068 -0.27638486 -438.62638 0 1487900 -438.62638 -438.62638 -0.02989094 -0.038636912 -0.031121388 -0.01991452 -438.62638 0 1488000 -438.62638 -438.62638 -0.0029149552 0.00059107846 -0.0085889839 -0.00074696023 -438.62638 0 1488100 -438.62638 -438.62638 -0.0010871207 0.0004470482 -0.0072979465 0.0035895362 -438.62638 0 1488200 -438.62638 -438.62638 -1.7406251e-06 -3.9842325e-06 -8.8047045e-06 7.5670616e-06 -438.62638 0 1488300 -438.62638 -438.62638 -1.5902227e-09 1.028896e-08 3.1985138e-08 -4.7044766e-08 -438.62638 0 1488400 -438.62638 -438.62638 1.1495102e-08 9.9215452e-09 -3.4682871e-09 2.8032047e-08 -438.62638 0 1488500 -438.62638 -438.62638 -3.8965696e-10 -1.0732604e-10 6.3768676e-10 -1.6993316e-09 -438.62638 0 1488546 -438.62638 -438.62638 -2.968616e-09 -8.7449257e-09 -2.1285983e-09 1.9676759e-09 -438.62638 0 Loop time of 0.684737 on 1 procs for 1110 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 = -438.626086957 -438.626380083 -438.626380083 Force two-norm initial, final = 0.411383 1.1415e-11 Force max component initial, final = 0.295315 1.07715e-11 Final line search alpha, max atom move = 1 1.07715e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55825 | 0.55825 | 0.55825 | 0.0 | 81.53 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 2.64 Comm | 0.036966 | 0.036966 | 0.036966 | 0.0 | 5.40 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.16 Other | | 0.07016 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1488546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488546 -438.60282 -438.60282 1.8758331 -115.90962 -40.886244 162.42336 -438.60282 0 1488600 -438.60296 -438.60296 -6.1996365 -2.9348162 -16.882652 1.2185582 -438.60296 0 1488700 -438.60297 -438.60297 -0.04217075 -0.12445519 0.054060821 -0.056117882 -438.60297 0 1488800 -438.60297 -438.60297 0.093700193 -0.0068606228 0.14568857 0.14227264 -438.60297 0 1488900 -438.60297 -438.60297 -0.66322009 -0.25234017 -1.169029 -0.56829104 -438.60297 0 1489000 -438.60297 -438.60297 5.6559018e-06 0.0048404409 -0.0047908497 -3.2623473e-05 -438.60297 0 1489100 -438.60297 -438.60297 0.00015669375 0.00014767266 0.00015848822 0.00016392037 -438.60297 0 1489152 -438.60297 -438.60297 -2.4758337e-09 -1.7136785e-07 1.0554053e-07 5.8399826e-08 -438.60297 0 Loop time of 0.348347 on 1 procs for 606 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 = -438.602822817 -438.602967624 -438.602967624 Force two-norm initial, final = 0.254818 8.9487e-10 Force max component initial, final = 0.200032 2.97138e-10 Final line search alpha, max atom move = 1 2.97138e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26181 | 0.26181 | 0.26181 | 0.0 | 75.16 Neigh | 0.019067 | 0.019067 | 0.019067 | 0.0 | 5.47 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 6.76 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.18 Other | | 0.04317 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1489152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489152 -438.59517 -438.59517 3.7787275 -35.762644 -10.071117 57.169944 -438.59517 0 1489200 -438.59521 -438.59521 -1.5532509 -2.535091 -4.1273154 2.0026538 -438.59521 0 1489300 -438.59521 -438.59521 -0.094789695 -0.10401479 -0.23566709 0.055312789 -438.59521 0 1489400 -438.59521 -438.59521 0.13541685 0.21664366 0.019353922 0.17025296 -438.59521 0 1489500 -438.59521 -438.59521 0.33179453 0.36720902 0.32108238 0.30709218 -438.59521 0 1489600 -438.59521 -438.59521 -0.054877755 -0.074197463 -0.047291111 -0.043144692 -438.59521 0 1489700 -438.59521 -438.59521 -0.0049546454 0.012029409 -0.0099658111 -0.016927534 -438.59521 0 1489800 -438.59521 -438.59521 0.00049307019 0.0067752728 -0.014858221 0.0095621591 -438.59521 0 1489900 -438.59521 -438.59521 -0.004656046 0.010562494 -0.016600016 -0.0079306159 -438.59521 0 1490000 -438.59521 -438.59521 -7.9699065e-07 -1.0812419e-06 -1.4792306e-06 1.6950059e-07 -438.59521 0 1490100 -438.59521 -438.59521 2.8259978e-07 2.0043887e-07 4.332759e-07 2.1408457e-07 -438.59521 0 1490200 -438.59521 -438.59521 1.9072081e-08 3.2189227e-08 2.3226014e-08 1.801003e-09 -438.59521 0 1490300 -438.59521 -438.59521 2.8069361e-09 3.9761242e-09 1.7630493e-09 2.6816349e-09 -438.59521 0 1490360 -438.59521 -438.59521 1.6187339e-09 1.5089289e-09 1.353509e-09 1.9937637e-09 -438.59521 0 Loop time of 1.0881 on 1 procs for 1208 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 = -438.595173015 -438.595209179 -438.595209179 Force two-norm initial, final = 0.0870634 3.76595e-12 Force max component initial, final = 0.0704084 2.45537e-12 Final line search alpha, max atom move = 1 2.45537e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90939 | 0.90939 | 0.90939 | 0.0 | 83.58 Neigh | 0.013585 | 0.013585 | 0.013585 | 0.0 | 1.25 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 4.02 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.11 Other | | 0.1199 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 34 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 : 1490360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490360 -438.60322 -438.60322 -3.41284 37.283465 10.530308 -58.052294 -438.60322 0 1490400 -438.60326 -438.60326 0.39414105 4.739709 -3.8325859 0.27530005 -438.60326 0 1490500 -438.60326 -438.60326 -0.35635738 -0.52223026 -0.49835926 -0.048482609 -438.60326 0 1490600 -438.60326 -438.60326 0.19316755 0.19962262 0.18397382 0.19590621 -438.60326 0 1490700 -438.60326 -438.60326 0.0054385261 -0.012067849 -0.054564705 0.082948133 -438.60326 0 1490800 -438.60326 -438.60326 -0.0012537926 -0.0029997119 -0.0013960883 0.00063442223 -438.60326 0 1490900 -438.60326 -438.60326 0.00015237792 0.00018298355 0.00010780031 0.00016634991 -438.60326 0 1491000 -438.60326 -438.60326 -8.5409784e-07 5.8252492e-08 -1.7329874e-06 -8.875586e-07 -438.60326 0 1491033 -438.60326 -438.60326 -7.2627029e-09 8.0668295e-08 -2.519458e-08 -7.7261823e-08 -438.60326 0 Loop time of 0.290147 on 1 procs for 673 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 = -438.603223229 -438.603259953 -438.603259953 Force two-norm initial, final = 0.0889271 1.62091e-10 Force max component initial, final = 0.0714954 9.93449e-11 Final line search alpha, max atom move = 1 9.93449e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23345 | 0.23345 | 0.23345 | 0.0 | 80.46 Neigh | 0.0093951 | 0.0093951 | 0.0093951 | 0.0 | 3.24 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 3.87 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.05 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.19 Other | | 0.0354 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1491033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491033 -438.62681 -438.62681 -0.61859409 116.8221 41.42027 -160.09815 -438.62681 0 1491100 -438.62695 -438.62695 0.058924854 -0.20751272 -0.36669999 0.75098728 -438.62695 0 1491200 -438.62696 -438.62696 -0.2475893 -0.17574462 0.17161712 -0.7386404 -438.62696 0 1491300 -438.62696 -438.62696 -0.92938857 -1.5982588 -0.083362128 -1.1065448 -438.62696 0 1491400 -438.62696 -438.62696 -0.20626641 -0.50794824 -0.21654889 0.10569792 -438.62696 0 1491500 -438.62696 -438.62696 0.034605129 0.066849325 0.012327474 0.024638587 -438.62696 0 1491600 -438.62696 -438.62696 0.011088571 0.015693202 0.02065322 -0.0030807098 -438.62696 0 1491700 -438.62696 -438.62696 0.010580004 0.010722463 -0.005304224 0.026321772 -438.62696 0 1491800 -438.62696 -438.62696 -4.0331508e-05 0.00015040122 -0.00037902221 0.00010762646 -438.62696 0 1491891 -438.62696 -438.62696 0.00013866494 0.00021405638 6.592125e-05 0.0001360172 -438.62696 0 Loop time of 0.450019 on 1 procs for 858 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 = -438.626814576 -438.626958623 -438.626958623 Force two-norm initial, final = 0.253158 3.23356e-07 Force max component initial, final = 0.197171 2.63596e-07 Final line search alpha, max atom move = 1 2.63596e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35974 | 0.35974 | 0.35974 | 0.0 | 79.94 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 2.93 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 3.28 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.17 Other | | 0.0614 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1491891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491891 -438.66498 -438.66498 22.155089 209.57679 88.73332 -231.84484 -438.66498 0 1491900 -438.66517 -438.66517 -77.141345 -31.402068 -138.45649 -61.565473 -438.66517 0 1492000 -438.66526 -438.66526 -11.234809 -22.517467 -6.3093643 -4.8775959 -438.66526 0 1492100 -438.66527 -438.66527 -3.4420976 0.27817748 -5.5697993 -5.0346709 -438.66527 0 1492200 -438.66527 -438.66527 -0.079202697 0.35811136 -0.2466882 -0.34903125 -438.66527 0 1492300 -438.66527 -438.66527 0.065510847 0.12183073 0.0814487 -0.0067468863 -438.66527 0 1492400 -438.66527 -438.66527 0.0093517784 0.010066027 0.0065652055 0.011424102 -438.66527 0 1492500 -438.66527 -438.66527 7.7532138e-05 -0.00030592279 -1.6560536e-05 0.00055507975 -438.66527 0 1492600 -438.66527 -438.66527 4.936861e-06 -3.5265026e-05 0.00014222966 -9.2154055e-05 -438.66527 0 1492700 -438.66527 -438.66527 -1.2148117e-09 4.8437739e-09 -6.4457109e-09 -2.042498e-09 -438.66527 0 1492793 -438.66527 -438.66527 -5.9963156e-09 -8.5420731e-10 -3.737929e-09 -1.3396811e-08 -438.66527 0 Loop time of 0.40989 on 1 procs for 902 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 = -438.664984171 -438.665268459 -438.665268459 Force two-norm initial, final = 0.404469 1.78466e-11 Force max component initial, final = 0.285528 1.65018e-11 Final line search alpha, max atom move = 1 1.65018e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 78.67 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 5.35 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 3.93 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.05 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.18 Other | | 0.04843 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1492793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492793 -438.71587 -438.71587 63.235125 309.59729 148.22601 -268.11793 -438.71587 0 1492800 -438.71611 -438.71611 -56.697483 -229.2745 -51.395557 110.5776 -438.71611 0 1492900 -438.71626 -438.71626 0.37060905 -3.7263049 -1.2273548 6.0654868 -438.71626 0 1493000 -438.71626 -438.71626 -1.3684735 -1.2275457 -0.73211849 -2.1457563 -438.71626 0 1493100 -438.71627 -438.71627 -0.061552549 -0.063095133 0.039263332 -0.16082585 -438.71627 0 1493200 -438.71627 -438.71627 -0.0025233464 -0.0099026662 -0.017215867 0.019548494 -438.71627 0 1493300 -438.71627 -438.71627 -0.00088141885 -0.00053734674 -0.0037442349 0.0016373251 -438.71627 0 1493400 -438.71627 -438.71627 -0.0015339928 -0.0010265229 -0.001899646 -0.0016758093 -438.71627 0 1493500 -438.71627 -438.71627 7.4414897e-07 9.3726244e-07 7.4137065e-07 5.538138e-07 -438.71627 0 1493600 -438.71627 -438.71627 -1.2610448e-07 -1.5809777e-07 -7.4807798e-08 -1.4540787e-07 -438.71627 0 1493700 -438.71627 -438.71627 2.5866961e-09 2.5648037e-09 1.903716e-09 3.2915686e-09 -438.71627 0 1493800 -438.71627 -438.71627 -4.2403154e-09 -6.6863391e-09 -3.5985557e-09 -2.4360514e-09 -438.71627 0 1493873 -438.71627 -438.71627 9.2252554e-10 3.6587977e-10 1.3268886e-09 1.0748082e-09 -438.71627 0 Loop time of 0.966458 on 1 procs for 1080 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.715868459 -438.716265079 -438.716265079 Force two-norm initial, final = 0.540553 2.38999e-12 Force max component initial, final = 0.381283 1.6341e-12 Final line search alpha, max atom move = 1 1.6341e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76513 | 0.76513 | 0.76513 | 0.0 | 79.17 Neigh | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.16 Comm | 0.044865 | 0.044865 | 0.044865 | 0.0 | 4.64 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.11 Other | | 0.1344 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1493873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493873 -438.7774 -438.7774 112.32141 405.49494 212.28682 -280.81752 -438.7774 0 1493900 -438.77783 -438.77783 -0.98393535 -8.6276394 0.40840304 5.2674303 -438.77783 0 1494000 -438.77787 -438.77787 -0.84336561 -1.8053513 -0.57504269 -0.1497028 -438.77787 0 1494100 -438.77787 -438.77787 -0.014307991 -0.076218063 0.94913674 -0.91584265 -438.77787 0 1494200 -438.77787 -438.77787 0.00099436156 0.00014408112 0.00062836263 0.0022106409 -438.77787 0 1494300 -438.77787 -438.77787 4.3460316e-06 3.505105e-05 4.3519674e-05 -6.5532628e-05 -438.77787 0 1494400 -438.77787 -438.77787 -1.4093866e-07 -8.5235494e-08 -1.9733009e-07 -1.4025039e-07 -438.77787 0 1494473 -438.77787 -438.77787 1.9148128e-07 1.1258348e-07 2.9171244e-07 1.7014794e-07 -438.77787 0 Loop time of 0.640172 on 1 procs for 600 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.777401643 -438.777871682 -438.777871682 Force two-norm initial, final = 0.664878 4.3894e-10 Force max component initial, final = 0.499396 3.59264e-10 Final line search alpha, max atom move = 1 3.59264e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53155 | 0.53155 | 0.53155 | 0.0 | 83.03 Neigh | 0.038715 | 0.038715 | 0.038715 | 0.0 | 6.05 Comm | 0.032195 | 0.032195 | 0.032195 | 0.0 | 5.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.09 Other | | 0.03705 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1494473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494473 -438.84696 -438.84696 123.733 430.93885 246.01182 -305.75168 -438.84696 0 1494500 -438.84748 -438.84748 19.036417 16.915369 8.3991899 31.794693 -438.84748 0 1494600 -438.84755 -438.84755 3.7067355 6.174592 3.1823819 1.7632328 -438.84755 0 1494700 -438.84755 -438.84755 -0.42357205 -0.85953525 0.23561255 -0.64679346 -438.84755 0 1494800 -438.84755 -438.84755 -0.21265985 -0.25320424 -0.18859931 -0.196176 -438.84755 0 1494900 -438.84755 -438.84755 0.02259368 0.032563281 0.015626813 0.019590947 -438.84755 0 1495000 -438.84755 -438.84755 -0.0036639443 -0.0039465028 -0.0033221982 -0.003723132 -438.84755 0 1495100 -438.84755 -438.84755 6.5896748e-05 7.5319089e-05 1.7321072e-05 0.00010505008 -438.84755 0 1495200 -438.84755 -438.84755 -1.8612217e-06 -2.8591841e-06 -1.5061537e-06 -1.2183274e-06 -438.84755 0 1495263 -438.84755 -438.84755 -6.5048103e-08 -3.9815878e-08 -6.1884061e-08 -9.344437e-08 -438.84755 0 Loop time of 0.358397 on 1 procs for 790 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 = -438.84695756 -438.847549608 -438.847549608 Force two-norm initial, final = 0.721998 1.53077e-10 Force max component initial, final = 0.530758 1.15134e-10 Final line search alpha, max atom move = 1 1.15134e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28115 | 0.28115 | 0.28115 | 0.0 | 78.45 Neigh | 0.020862 | 0.020862 | 0.020862 | 0.0 | 5.82 Comm | 0.014231 | 0.014231 | 0.014231 | 0.0 | 3.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.18 Other | | 0.04137 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1495263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495263 -438.91785 -438.91785 32.096679 292.2718 200.79466 -396.77643 -438.91785 0 1495300 -438.9188 -438.9188 -44.908852 -57.056631 -35.479025 -42.190899 -438.9188 0 1495400 -438.91887 -438.91887 0.6619956 0.044887862 0.96416592 0.97693302 -438.91887 0 1495500 -438.91887 -438.91887 -0.34721063 -0.72614954 -0.58220445 0.26672209 -438.91887 0 1495600 -438.91887 -438.91887 -0.19755851 -0.14462372 -0.054046982 -0.39400483 -438.91887 0 1495700 -438.91887 -438.91887 -0.026268866 -0.12719225 0.25611056 -0.20772491 -438.91887 0 1495800 -438.91887 -438.91887 0.0060030002 0.030506883 -0.0017672665 -0.010730616 -438.91887 0 1495900 -438.91887 -438.91887 -9.1983021e-06 7.3851111e-06 1.5652176e-05 -5.0632194e-05 -438.91887 0 1496000 -438.91887 -438.91887 1.6446107e-07 1.3506382e-07 2.5283651e-07 1.0548286e-07 -438.91887 0 1496100 -438.91887 -438.91887 -1.0501388e-09 1.0861276e-08 -4.8415897e-09 -9.1701027e-09 -438.91887 0 1496200 -438.91887 -438.91887 -9.28204e-10 -7.124868e-10 -1.9024591e-10 -1.8818793e-09 -438.91887 0 1496300 -438.91887 -438.91887 1.2831322e-10 -1.0069337e-09 1.0542806e-10 1.2864453e-09 -438.91887 0 1496319 -438.91887 -438.91887 1.6534573e-09 8.4413993e-11 3.7693522e-09 1.1066056e-09 -438.91887 0 Loop time of 0.827007 on 1 procs for 1056 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.917846511 -438.918873028 -438.918873028 Force two-norm initial, final = 0.664852 5.03529e-12 Force max component initial, final = 0.488711 4.64231e-12 Final line search alpha, max atom move = 1 4.64231e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69218 | 0.69218 | 0.69218 | 0.0 | 83.70 Neigh | 0.023925 | 0.023925 | 0.023925 | 0.0 | 2.89 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 3.86 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.12 Other | | 0.07783 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8490 Ave neighs/atom = 73.1897 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 : 1496319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496319 -438.9787 -438.9787 -88.438008 118.76477 101.49719 -485.57598 -438.9787 0 1496400 -438.98023 -438.98023 -33.528506 -57.263974 3.7576387 -47.079184 -438.98023 0 1496500 -438.98025 -438.98025 -9.1950057 -2.2663168 -18.847219 -6.4714808 -438.98025 0 1496600 -438.98025 -438.98025 -6.1760664 3.6584899 -10.265078 -11.921611 -438.98025 0 1496700 -438.98025 -438.98025 -0.0048350477 -0.0068122528 -0.0056991948 -0.0019936957 -438.98025 0 1496800 -438.98025 -438.98025 -0.00027498387 -0.0018547174 0.00047070609 0.00055905971 -438.98025 0 1496900 -438.98025 -438.98025 -0.0010326499 -0.0011141447 -0.00074683963 -0.0012369655 -438.98025 0 1497000 -438.98025 -438.98025 -2.9131795e-06 -5.6406543e-07 -4.8974494e-06 -3.2780236e-06 -438.98025 0 1497100 -438.98025 -438.98025 -2.3473553e-07 -1.212129e-07 -2.8960187e-07 -2.9339183e-07 -438.98025 0 1497200 -438.98025 -438.98025 -1.3153298e-09 -1.4615554e-10 -2.6330879e-09 -1.1667461e-09 -438.98025 0 1497266 -438.98025 -438.98025 4.7066089e-09 5.010398e-09 1.2951468e-10 8.9799141e-09 -438.98025 0 Loop time of 0.497598 on 1 procs for 947 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 = -438.978700897 -438.980250084 -438.980250084 Force two-norm initial, final = 0.643734 1.29292e-11 Force max component initial, final = 0.598092 1.10636e-11 Final line search alpha, max atom move = 1 1.10636e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39145 | 0.39145 | 0.39145 | 0.0 | 78.67 Neigh | 0.036451 | 0.036451 | 0.036451 | 0.0 | 7.33 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.65 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.16 Other | | 0.05056 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 154 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 : 1497266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497266 -439.01896 -439.01896 -73.205725 195.00304 17.178141 -431.79836 -439.01896 0 1497300 -439.02018 -439.02018 -54.642689 -54.866306 27.271496 -136.33326 -439.02018 0 1497400 -439.02032 -439.02032 1.747196 2.5194006 2.4103228 0.31186474 -439.02032 0 1497500 -439.02033 -439.02033 4.1367923 1.3678663 6.5685826 4.4739281 -439.02033 0 1497600 -439.02033 -439.02033 0.24019681 0.17942512 0.31597417 0.22519114 -439.02033 0 1497700 -439.02033 -439.02033 0.092051122 0.20294884 -0.096155872 0.16936039 -439.02033 0 1497800 -439.02033 -439.02033 0.037303943 0.058888187 0.013334703 0.039688938 -439.02033 0 1497852 -439.02033 -439.02033 0.00066548606 -0.00050514441 0.00065834008 0.0018432625 -439.02033 0 Loop time of 0.382046 on 1 procs for 586 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 = -439.018964981 -439.020333801 -439.020333801 Force two-norm initial, final = 0.597522 3.92634e-06 Force max component initial, final = 0.53182 2.27078e-06 Final line search alpha, max atom move = 1 2.27078e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23109 | 0.23109 | 0.23109 | 0.0 | 60.49 Neigh | 0.084994 | 0.084994 | 0.084994 | 0.0 | 22.25 Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 3.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.14 Other | | 0.05302 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 122 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 : 1497852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497852 -439.03306 -439.03306 83.415274 512.35205 -33.759062 -228.34717 -439.03306 0 1497900 -439.03372 -439.03372 -53.49249 -54.097306 -61.079056 -45.301109 -439.03372 0 1498000 -439.03376 -439.03376 -1.1396233 -0.81235764 -0.69790602 -1.9086063 -439.03376 0 1498100 -439.03376 -439.03376 1.0159267 -1.2583593 1.0429554 3.2631839 -439.03376 0 1498200 -439.03376 -439.03376 -0.57527383 -0.48738827 -0.97625804 -0.26217519 -439.03376 0 1498300 -439.03376 -439.03376 -6.2078611e-05 -0.0004564743 -0.00070365799 0.00097389646 -439.03376 0 1498372 -439.03376 -439.03376 6.4245527e-06 -4.2826165e-06 1.1826535e-06 2.2373621e-05 -439.03376 0 Loop time of 0.248248 on 1 procs for 520 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 = -439.033056938 -439.033760687 -439.033760687 Force two-norm initial, final = 0.695982 3.33122e-08 Force max component initial, final = 0.630994 2.75627e-08 Final line search alpha, max atom move = 1 2.75627e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18219 | 0.18219 | 0.18219 | 0.0 | 73.39 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 10.88 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 4.26 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.18 Other | | 0.02795 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1498372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498372 -439.0243 -439.0243 207.84298 677.95912 -40.146062 -14.284123 -439.0243 0 1498400 -439.02475 -439.02475 0.88551293 1.1263388 5.9883298 -4.4581299 -439.02475 0 1498500 -439.02478 -439.02478 0.44062997 0.39594355 1.0792503 -0.1533039 -439.02478 0 1498600 -439.02479 -439.02479 4.9065384 6.0939957 1.1374701 7.4881493 -439.02479 0 1498700 -439.0248 -439.0248 1.7606331 1.7991691 1.5709713 1.9117591 -439.0248 0 1498787 -439.0248 -439.0248 -0.049794297 -0.1637837 0.03563225 -0.02123144 -439.0248 0 Loop time of 0.421273 on 1 procs for 415 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 = -439.024298025 -439.024795452 -439.024795452 Force two-norm initial, final = 0.837483 0.000219397 Force max component initial, final = 0.834973 0.000201615 Final line search alpha, max atom move = 1 0.000201615 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33155 | 0.33155 | 0.33155 | 0.0 | 78.70 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 5.70 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 3.95 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.09 Other | | 0.04863 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 97 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 : 1498787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498787 -439.01256 -439.01256 164.70265 473.05215 -41.812715 62.868511 -439.01256 0 1498800 -439.0128 -439.0128 -38.374766 -19.924494 -46.490589 -48.709215 -439.0128 0 1498900 -439.01291 -439.01291 2.5728406 -0.54845838 4.7581255 3.5088547 -439.01291 0 1499000 -439.01291 -439.01291 0.76257982 1.1242154 -0.26619365 1.4297178 -439.01291 0 1499100 -439.01291 -439.01291 0.031566935 -0.2496252 0.12785278 0.21647323 -439.01291 0 1499200 -439.01291 -439.01291 0.0023511944 0.0014052428 -1.2948928e-06 0.0056496354 -439.01291 0 1499262 -439.01291 -439.01291 0.0070250919 0.005700743 0.0067035337 0.0086709989 -439.01291 0 Loop time of 0.429746 on 1 procs for 475 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 = -439.012558863 -439.012911195 -439.012911195 Force two-norm initial, final = 0.591377 1.58881e-05 Force max component initial, final = 0.582704 1.06832e-05 Final line search alpha, max atom move = 1 1.06832e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30107 | 0.30107 | 0.30107 | 0.0 | 70.06 Neigh | 0.037687 | 0.037687 | 0.037687 | 0.0 | 8.77 Comm | 0.037138 | 0.037138 | 0.037138 | 0.0 | 8.64 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.09 Other | | 0.0534 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1499262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499262 -439.0165 -439.0165 -102.02217 -147.76116 -61.067081 -97.238283 -439.0165 0 1499300 -439.01707 -439.01707 10.908839 9.1126705 4.8204056 18.793441 -439.01707 0 1499400 -439.01714 -439.01714 4.8400582 2.0208849 6.5458133 5.9534765 -439.01714 0 1499500 -439.01716 -439.01716 -0.85980069 0.72378609 -2.420925 -0.88226315 -439.01716 0 1499600 -439.01717 -439.01717 5.6353455 4.3123877 10.721333 1.8723159 -439.01717 0 1499700 -439.01717 -439.01717 -0.035651988 -0.032298775 -0.047548914 -0.027108274 -439.01717 0 1499701 -439.01717 -439.01717 0.013571837 0.011158434 -0.02006416 0.049621237 -439.01717 0 Loop time of 0.219148 on 1 procs for 439 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 = -439.016495625 -439.017167109 -439.017167109 Force two-norm initial, final = 0.241023 7.54513e-05 Force max component initial, final = 0.182043 6.11308e-05 Final line search alpha, max atom move = 1 6.11308e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1533 | 0.1533 | 0.1533 | 0.0 | 69.95 Neigh | 0.032785 | 0.032785 | 0.032785 | 0.0 | 14.96 Comm | 0.0095894 | 0.0095894 | 0.0095894 | 0.0 | 4.38 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.16 Other | | 0.02305 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1499701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499701 -439.02707 -439.02707 -309.67637 -684.93731 -62.08233 -182.00947 -439.02707 0 1499800 -439.02793 -439.02793 2.0251107 -0.31921751 -0.46843598 6.8629856 -439.02793 0 1499900 -439.02795 -439.02795 -0.54209588 0.27060416 -2.6597362 0.76284438 -439.02795 0 1500000 -439.02795 -439.02795 0.021811237 -0.13529949 0.043906512 0.15682669 -439.02795 0 1500100 -439.02795 -439.02795 -0.0080272938 0.0081137144 -0.02625002 -0.0059455756 -439.02795 0 1500200 -439.02795 -439.02795 9.3417822e-05 0.00014863151 6.3273073e-05 6.8348879e-05 -439.02795 0 1500300 -439.02795 -439.02795 7.0356374e-07 -3.8391618e-08 8.9736194e-07 1.2517209e-06 -439.02795 0 1500349 -439.02795 -439.02795 -1.0579715e-08 1.3923803e-08 -8.4705308e-09 -3.7192416e-08 -439.02795 0 Loop time of 0.310853 on 1 procs for 648 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 = -439.02706866 -439.027950397 -439.027950397 Force two-norm initial, final = 0.87946 5.02275e-11 Force max component initial, final = 0.843807 4.58055e-11 Final line search alpha, max atom move = 1 4.58055e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22856 | 0.22856 | 0.22856 | 0.0 | 73.53 Neigh | 0.032637 | 0.032637 | 0.032637 | 0.0 | 10.50 Comm | 0.013392 | 0.013392 | 0.013392 | 0.0 | 4.31 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.19 Other | | 0.03556 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 124 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 : 1500349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500349 -439.02055 -439.02055 -186.59649 -632.9055 -21.815832 94.931854 -439.02055 0 1500400 -439.02114 -439.02114 -22.335513 -15.081306 -10.924651 -41.000581 -439.02114 0 1500500 -439.02116 -439.02116 3.6406415 1.4670371 9.3774124 0.0774751 -439.02116 0 1500600 -439.02116 -439.02116 0.24026206 0.24289612 0.36651192 0.11137812 -439.02116 0 1500700 -439.02117 -439.02117 0.17190521 0.10337955 0.15772186 0.25461422 -439.02117 0 1500800 -439.02117 -439.02117 0.00039004278 0.0014141631 -0.00022423059 -1.9804208e-05 -439.02117 0 1500900 -439.02117 -439.02117 1.3665785e-05 5.6685992e-05 -4.0922594e-05 2.5233957e-05 -439.02117 0 1501000 -439.02117 -439.02117 3.6312035e-07 1.2884535e-06 2.187169e-07 -4.1780939e-07 -439.02117 0 1501100 -439.02117 -439.02117 -8.4159434e-09 -8.7454955e-09 -7.2207492e-09 -9.2815855e-09 -439.02117 0 1501200 -439.02117 -439.02117 -1.4627737e-08 -4.6625833e-09 -2.5083375e-08 -1.4137254e-08 -439.02117 0 1501231 -439.02117 -439.02117 6.5713016e-09 1.2370457e-08 -2.2673313e-09 9.6107796e-09 -439.02117 0 Loop time of 0.63347 on 1 procs for 882 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.020551618 -439.021165083 -439.021165083 Force two-norm initial, final = 0.791918 1.98313e-11 Force max component initial, final = 0.779523 1.52437e-11 Final line search alpha, max atom move = 1 1.52437e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48547 | 0.48547 | 0.48547 | 0.0 | 76.64 Neigh | 0.027039 | 0.027039 | 0.027039 | 0.0 | 4.27 Comm | 0.036282 | 0.036282 | 0.036282 | 0.0 | 5.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.13 Other | | 0.08371 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1501231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501231 -438.98375 -438.98375 6.4247055 -343.32403 -34.487441 397.08559 -438.98375 0 1501300 -438.98498 -438.98498 -15.430245 -18.911523 -24.802038 -2.5771739 -438.98498 0 1501400 -438.98501 -438.98501 0.18062675 -4.023214 -6.1788027 10.743897 -438.98501 0 1501500 -438.98502 -438.98502 -0.43523587 1.9462646 -2.0797981 -1.1721741 -438.98502 0 1501600 -438.98502 -438.98502 0.25033684 0.22743593 0.32553598 0.1980386 -438.98502 0 1501700 -438.98502 -438.98502 -0.0036895181 0.049990791 -0.03749053 -0.023568815 -438.98502 0 1501800 -438.98502 -438.98502 -0.0044813267 -0.0016139466 -0.0072514446 -0.0045785888 -438.98502 0 1501900 -438.98502 -438.98502 -0.0048635989 -0.0043616922 -0.0054649781 -0.0047641262 -438.98502 0 1502000 -438.98502 -438.98502 4.5466362e-08 -1.9937146e-05 2.0578303e-05 -5.0475804e-07 -438.98502 0 1502100 -438.98502 -438.98502 1.3592063e-07 6.1951014e-08 1.7884291e-07 1.6696796e-07 -438.98502 0 1502200 -438.98502 -438.98502 -9.3346818e-09 -5.4734816e-09 -2.5500481e-08 2.9699175e-09 -438.98502 0 1502206 -438.98502 -438.98502 7.261946e-09 7.5731488e-09 4.8510512e-09 9.3616381e-09 -438.98502 0 Loop time of 1.08311 on 1 procs for 975 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 = -438.983750902 -438.985022592 -438.985022592 Force two-norm initial, final = 0.660727 1.63012e-11 Force max component initial, final = 0.489019 1.15254e-11 Final line search alpha, max atom move = 1 1.15254e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79019 | 0.79019 | 0.79019 | 0.0 | 72.96 Neigh | 0.08888 | 0.08888 | 0.08888 | 0.0 | 8.21 Comm | 0.054928 | 0.054928 | 0.054928 | 0.0 | 5.07 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.10 Other | | 0.1478 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 158 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 : 1502206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502206 -438.92155 -438.92155 79.184158 -205.18355 -93.652037 536.38806 -438.92155 0 1502300 -438.92331 -438.92331 19.338743 -1.3678767 5.3954611 53.988646 -438.92331 0 1502400 -438.92337 -438.92337 0.30546066 2.6473779 -1.3639157 -0.36708016 -438.92337 0 1502500 -438.92337 -438.92337 -0.084094604 -0.077862111 0.048195767 -0.22261747 -438.92337 0 1502583 -438.92338 -438.92338 0.088597882 0.12231285 0.083455809 0.060024988 -438.92338 0 Loop time of 0.462107 on 1 procs for 377 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 = -438.921548885 -438.923375062 -438.923375062 Force two-norm initial, final = 0.73443 0.000217898 Force max component initial, final = 0.66058 0.00015068 Final line search alpha, max atom move = 1 0.00015068 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33977 | 0.33977 | 0.33977 | 0.0 | 73.53 Neigh | 0.060049 | 0.060049 | 0.060049 | 0.0 | 12.99 Comm | 0.01045 | 0.01045 | 0.01045 | 0.0 | 2.26 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Other | | 0.05145 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1502583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502583 -438.84708 -438.84708 -0.32126411 -317.54156 -179.13237 495.71014 -438.84708 0 1502600 -438.84835 -438.84835 -35.947089 -62.513036 -62.357355 17.029124 -438.84835 0 1502700 -438.84858 -438.84858 -1.9241211 -1.6727651 -5.9792719 1.8796738 -438.84858 0 1502800 -438.8486 -438.8486 0.26185801 0.26524308 -0.087275365 0.6076063 -438.8486 0 1502900 -438.8486 -438.8486 0.38069446 0.67992711 0.1659559 0.29620037 -438.8486 0 1503000 -438.8486 -438.8486 -0.29981129 -0.35020545 -0.23316496 -0.31606347 -438.8486 0 1503100 -438.8486 -438.8486 -0.19057833 -0.1064206 -0.25262998 -0.2126844 -438.8486 0 1503200 -438.8486 -438.8486 -0.030164361 0.022093719 -0.043906194 -0.068680608 -438.8486 0 1503300 -438.8486 -438.8486 0.011295238 -0.11191777 0.14395006 0.0018534189 -438.8486 0 1503400 -438.8486 -438.8486 -0.00063884842 0.0055421425 -0.0022861025 -0.0051725853 -438.8486 0 1503500 -438.8486 -438.8486 -3.7521709e-05 -9.3746068e-05 -0.00018538301 0.00016656395 -438.8486 0 1503600 -438.8486 -438.8486 -4.4068459e-07 -1.8759666e-06 1.0795358e-06 -5.2562292e-07 -438.8486 0 1503700 -438.8486 -438.8486 -3.2260588e-08 -2.6695988e-08 -3.408163e-08 -3.6004145e-08 -438.8486 0 1503703 -438.8486 -438.8486 1.7056079e-07 5.6277492e-08 3.1280057e-07 1.426043e-07 -438.8486 0 Loop time of 1.179 on 1 procs for 1120 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 = -438.847084128 -438.848602523 -438.848602523 Force two-norm initial, final = 0.770967 4.29727e-10 Force max component initial, final = 0.610519 3.85287e-10 Final line search alpha, max atom move = 1 3.85287e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90066 | 0.90066 | 0.90066 | 0.0 | 76.39 Neigh | 0.095321 | 0.095321 | 0.095321 | 0.0 | 8.08 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 3.33 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.09 Other | | 0.1424 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 120 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 : 1503703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503703 -438.77335 -438.77335 -87.860368 -440.58254 -227.33108 404.33252 -438.77335 0 1503800 -438.77429 -438.77429 8.0665098 14.488628 -26.039148 35.750049 -438.77429 0 1503900 -438.77431 -438.77431 0.65165064 -0.072097948 1.5022381 0.52481182 -438.77431 0 1504000 -438.77431 -438.77431 -0.36614214 -0.7291809 0.24085505 -0.61010056 -438.77431 0 1504100 -438.77431 -438.77431 0.065060927 -0.5485412 0.17214051 0.57158347 -438.77431 0 1504200 -438.77431 -438.77431 -0.0081267815 -0.00029222557 -0.019866674 -0.0042214454 -438.77431 0 1504239 -438.77431 -438.77431 0.061973623 0.063788061 0.046855643 0.075277166 -438.77431 0 Loop time of 0.557397 on 1 procs for 536 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.773350262 -438.774312363 -438.774312363 Force two-norm initial, final = 0.795128 0.000135168 Force max component initial, final = 0.542635 9.26761e-05 Final line search alpha, max atom move = 1 9.26761e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42608 | 0.42608 | 0.42608 | 0.0 | 76.44 Neigh | 0.047606 | 0.047606 | 0.047606 | 0.0 | 8.54 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 2.12 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.09 Other | | 0.0713 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 123 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 : 1504239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504239 -438.70692 -438.70692 -86.622647 -425.34445 -202.07027 367.54678 -438.70692 0 1504300 -438.70763 -438.70763 -3.6807962 -5.1053608 -1.2143151 -4.7227126 -438.70763 0 1504400 -438.70766 -438.70766 -2.5354868 -6.0381005 0.98017668 -2.5485367 -438.70766 0 1504500 -438.70766 -438.70766 -0.84486759 -2.3026057 0.17770134 -0.40969836 -438.70766 0 1504600 -438.70766 -438.70766 -0.0017261661 -0.0064990848 -0.016584351 0.017904938 -438.70766 0 1504700 -438.70766 -438.70766 -0.0091860751 -0.03255964 -0.0014215347 0.0064229492 -438.70766 0 1504800 -438.70766 -438.70766 -0.00032355609 0.016021674 -0.0017909946 -0.015201348 -438.70766 0 1504900 -438.70766 -438.70766 -0.029658654 -0.031324703 -0.038020425 -0.019630834 -438.70766 0 1505000 -438.70766 -438.70766 -0.00085945044 -0.010975504 -0.0027354133 0.011132566 -438.70766 0 1505100 -438.70766 -438.70766 -4.170388e-06 -3.3789295e-05 -7.0686736e-06 2.8346804e-05 -438.70766 0 1505200 -438.70766 -438.70766 1.4233094e-07 1.6946331e-07 1.1283955e-07 1.4468997e-07 -438.70766 0 1505300 -438.70766 -438.70766 -7.7185593e-10 3.3403666e-09 2.755066e-09 -8.4110004e-09 -438.70766 0 1505318 -438.70766 -438.70766 -2.5389573e-09 -2.9248604e-09 -1.9252247e-09 -2.766787e-09 -438.70766 0 Loop time of 1.25568 on 1 procs for 1079 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 = -438.706920451 -438.707661157 -438.707661157 Force two-norm initial, final = 0.741692 6.63596e-12 Force max component initial, final = 0.523851 3.6033e-12 Final line search alpha, max atom move = 1 3.6033e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98914 | 0.98914 | 0.98914 | 0.0 | 78.77 Neigh | 0.10733 | 0.10733 | 0.10733 | 0.0 | 8.55 Comm | 0.039807 | 0.039807 | 0.039807 | 0.0 | 3.17 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.014052 | 0.014052 | 0.014052 | 0.0 | 1.12 Other | | 0.1051 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1505318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505318 -438.6508 -438.6508 -37.973444 -329.17579 -136.66558 351.92104 -438.6508 0 1505400 -438.65143 -438.65143 -16.008499 -29.362144 0.74225255 -19.405605 -438.65143 0 1505500 -438.65144 -438.65144 -1.5203392 -4.7194981 2.2797372 -2.1212568 -438.65144 0 1505600 -438.65144 -438.65144 -1.8075264 -3.5969395 -0.64984798 -1.1757919 -438.65144 0 1505700 -438.65144 -438.65144 -0.11534443 -0.3826873 -0.032624473 0.069278489 -438.65144 0 1505800 -438.65144 -438.65144 -0.01407951 -0.005663379 -0.017426392 -0.01914876 -438.65144 0 1505900 -438.65144 -438.65144 -0.0032527504 -0.00062774618 -0.0055001771 -0.0036303278 -438.65144 0 1506000 -438.65144 -438.65144 -0.0045873702 -0.00081219839 -0.0076157786 -0.0053341337 -438.65144 0 1506100 -438.65144 -438.65144 -1.1486195e-07 7.5291871e-07 -1.243883e-06 1.4637842e-07 -438.65144 0 1506200 -438.65144 -438.65144 1.7070963e-08 5.6696423e-08 3.00226e-08 -3.5506134e-08 -438.65144 0 1506300 -438.65144 -438.65144 5.5783733e-10 2.5722976e-10 1.3797763e-09 3.6505942e-11 -438.65144 0 1506348 -438.65144 -438.65144 -9.4877705e-09 -1.2975593e-09 -2.0334984e-08 -6.8307678e-09 -438.65144 0 Loop time of 1.13684 on 1 procs for 1030 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 = -438.650799463 -438.65143974 -438.65143974 Force two-norm initial, final = 0.623595 2.66982e-11 Force max component initial, final = 0.433409 2.50441e-11 Final line search alpha, max atom move = 1 2.50441e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8934 | 0.8934 | 0.8934 | 0.0 | 78.59 Neigh | 0.048338 | 0.048338 | 0.048338 | 0.0 | 4.25 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 3.34 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.10 Other | | 0.1559 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1506348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506348 -438.60721 -438.60721 -0.40897909 -230.81067 -78.499874 308.08361 -438.60721 0 1506400 -438.60766 -438.60766 0.7028015 2.2145714 1.2097002 -1.3158671 -438.60766 0 1506500 -438.60768 -438.60768 -8.1145092 -7.3206906 -14.610021 -2.4128157 -438.60768 0 1506600 -438.60769 -438.60769 -0.73288174 -0.2418175 -1.9821809 0.025353142 -438.60769 0 1506700 -438.60769 -438.60769 0.1144149 0.047418371 0.12507746 0.17074888 -438.60769 0 1506800 -438.60769 -438.60769 -9.53923e-05 0.00010951938 -0.00015902185 -0.00023667443 -438.60769 0 1506900 -438.60769 -438.60769 -1.2842e-06 -1.3737755e-06 -1.1702347e-06 -1.3085899e-06 -438.60769 0 1507000 -438.60769 -438.60769 -1.2571557e-09 1.487449e-08 4.1301177e-09 -2.2776075e-08 -438.60769 0 1507060 -438.60769 -438.60769 -1.5449484e-09 -9.7361775e-10 -1.368282e-09 -2.2929454e-09 -438.60769 0 Loop time of 0.832633 on 1 procs for 712 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 = -438.607207925 -438.607685691 -438.607685691 Force two-norm initial, final = 0.490659 4.00559e-12 Force max component initial, final = 0.37942 2.82332e-12 Final line search alpha, max atom move = 1 2.82332e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63827 | 0.63827 | 0.63827 | 0.0 | 76.66 Neigh | 0.048951 | 0.048951 | 0.048951 | 0.0 | 5.88 Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 4.02 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.111 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1507060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507060 -438.57782 -438.57782 13.967721 -143.7128 -40.740991 226.35695 -438.57782 0 1507100 -438.57807 -438.57807 -2.1046933 1.6736836 -1.7106775 -6.2770859 -438.57807 0 1507200 -438.57808 -438.57808 -0.2733728 -0.50822571 -0.36473846 0.05284578 -438.57808 0 1507300 -438.57809 -438.57809 -0.083876121 0.076150687 -0.13922874 -0.18855031 -438.57809 0 1507400 -438.57809 -438.57809 -0.2646869 -0.15974706 -0.51478766 -0.11952596 -438.57809 0 1507500 -438.57809 -438.57809 0.044583219 0.10188495 0.033290054 -0.0014253453 -438.57809 0 1507600 -438.57809 -438.57809 0.0032278704 0.0014100854 0.00024629811 0.0080272277 -438.57809 0 1507700 -438.57809 -438.57809 3.0121024e-05 3.501617e-05 -1.2341621e-05 6.7688523e-05 -438.57809 0 1507800 -438.57809 -438.57809 -5.372289e-07 -2.6633742e-06 1.6107385e-06 -5.5905107e-07 -438.57809 0 1507868 -438.57809 -438.57809 4.0398335e-08 -3.4479089e-07 2.8255589e-07 1.8343e-07 -438.57809 0 Loop time of 0.929933 on 1 procs for 808 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 = -438.577817444 -438.578086053 -438.578086053 Force two-norm initial, final = 0.339754 5.95234e-10 Force max component initial, final = 0.278774 4.24695e-10 Final line search alpha, max atom move = 1 4.24695e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75751 | 0.75751 | 0.75751 | 0.0 | 81.46 Neigh | 0.048696 | 0.048696 | 0.048696 | 0.0 | 5.24 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 2.00 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.10 Other | | 0.1039 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1507868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507868 -438.56331 -438.56331 8.9113332 -69.579766 -19.44216 115.75593 -438.56331 0 1507900 -438.56339 -438.56339 -1.9840496 -1.0146251 -1.8022009 -3.1353228 -438.56339 0 1508000 -438.56339 -438.56339 0.98942734 1.1992265 0.89174689 0.87730862 -438.56339 0 1508100 -438.56339 -438.56339 -0.062053437 -0.5228128 -0.15474359 0.49139608 -438.56339 0 1508200 -438.56339 -438.56339 0.0093981608 -0.0176942 0.04640396 -0.00051527778 -438.56339 0 1508208 -438.56339 -438.56339 0.005090302 0.021272507 0.0026291104 -0.0086307114 -438.56339 0 Loop time of 0.392535 on 1 procs for 340 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 = -438.563307112 -438.563392709 -438.563392709 Force two-norm initial, final = 0.17177 3.68867e-05 Force max component initial, final = 0.142564 2.6201e-05 Final line search alpha, max atom move = 1 2.6201e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26931 | 0.26931 | 0.26931 | 0.0 | 68.61 Neigh | 0.028601 | 0.028601 | 0.028601 | 0.0 | 7.29 Comm | 0.069064 | 0.069064 | 0.069064 | 0.0 | 17.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.10 Other | | 0.02509 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1508208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508208 -438.56364 -438.56364 -0.0071150836 1.3798311 0.34559336 -1.7467697 -438.56364 0 1508300 -438.56366 -438.56366 -0.038687055 0.22451119 -0.020995374 -0.31957698 -438.56366 0 1508400 -438.56366 -438.56366 -0.20010532 -0.17964588 -0.24481255 -0.17585752 -438.56366 0 1508500 -438.56366 -438.56366 -0.2321982 -0.10965084 -0.082172793 -0.50477096 -438.56366 0 1508600 -438.56366 -438.56366 -0.28391232 -0.23807264 -0.48695682 -0.1267075 -438.56366 0 1508700 -438.56366 -438.56366 -0.060353343 -0.069899871 -0.017891218 -0.093268941 -438.56366 0 1508800 -438.56366 -438.56366 -0.084202725 -0.16711907 0.0045196662 -0.090008767 -438.56366 0 1508900 -438.56366 -438.56366 -0.12896856 -0.26181125 -0.036941485 -0.088152939 -438.56366 0 1509000 -438.56366 -438.56366 -0.034924689 -0.045525218 -0.055733712 -0.0035151379 -438.56366 0 1509100 -438.56366 -438.56366 -0.02065548 -0.0056230572 -0.041402269 -0.014941112 -438.56366 0 1509183 -438.56366 -438.56366 0.0055216355 -0.015639871 0.0045708289 0.027633948 -438.56366 0 Loop time of 0.70231 on 1 procs for 975 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.563640257 -438.563659925 -438.563659925 Force two-norm initial, final = 0.0175177 4.42581e-05 Force max component initial, final = 0.00624364 3.40343e-05 Final line search alpha, max atom move = 1 3.40343e-05 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58073 | 0.58073 | 0.58073 | 0.0 | 82.69 Neigh | 0.0056179 | 0.0056179 | 0.0056179 | 0.0 | 0.80 Comm | 0.033556 | 0.033556 | 0.033556 | 0.0 | 4.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.13 Other | | 0.08132 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1509183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509183 -438.5788 -438.5788 -8.0293927 72.28663 20.54951 -116.92432 -438.5788 0 1509200 -438.57887 -438.57887 -14.821559 -14.407455 -16.251133 -13.806089 -438.57887 0 1509300 -438.57889 -438.57889 0.91298903 -7.1970776 -0.33054457 10.266589 -438.57889 0 1509400 -438.57889 -438.57889 -0.82043043 -1.3848191 -1.4757347 0.39926252 -438.57889 0 1509500 -438.57889 -438.57889 -0.45764329 -0.32838367 -0.63128879 -0.4132574 -438.57889 0 1509599 -438.57889 -438.57889 -0.01710099 -0.015118311 -0.0083118609 -0.027872798 -438.57889 0 Loop time of 0.304769 on 1 procs for 416 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.578800372 -438.578888591 -438.578888591 Force two-norm initial, final = 0.17478 5.28786e-05 Force max component initial, final = 0.144005 3.43305e-05 Final line search alpha, max atom move = 1 3.43305e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25043 | 0.25043 | 0.25043 | 0.0 | 82.17 Neigh | 0.010762 | 0.010762 | 0.010762 | 0.0 | 3.53 Comm | 0.007844 | 0.007844 | 0.007844 | 0.0 | 2.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.12 Other | | 0.03528 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1509599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509599 -438.60875 -438.60875 -11.169004 145.85146 42.559463 -221.91793 -438.60875 0 1509600 -438.60879 -438.60879 44.462192 66.002299 33.826745 33.557532 -438.60879 0 1509700 -438.60902 -438.60902 -30.267639 -43.297731 -34.297868 -13.207319 -438.60902 0 1509800 -438.60902 -438.60902 -0.24796811 0.69398301 -0.81949432 -0.61839304 -438.60902 0 1509900 -438.60902 -438.60902 0.0061729329 0.14077614 -0.075700505 -0.046556834 -438.60902 0 1510000 -438.60902 -438.60902 -0.087837422 -0.10069846 -0.070486902 -0.092326898 -438.60902 0 1510100 -438.60902 -438.60902 0.0010273873 0.00021421045 0.0007282959 0.0021396554 -438.60902 0 1510200 -438.60902 -438.60902 -0.00094319992 -0.00042280013 -0.00087512095 -0.0015316787 -438.60902 0 1510300 -438.60902 -438.60902 0.00015501718 0.00013816992 0.00016891702 0.00015796461 -438.60902 0 1510400 -438.60902 -438.60902 -2.6077449e-08 -9.7694831e-08 1.0167007e-07 -8.2207585e-08 -438.60902 0 1510471 -438.60902 -438.60902 5.2213896e-09 -4.4092211e-10 1.789442e-08 -1.7893293e-09 -438.60902 0 Loop time of 0.438566 on 1 procs for 872 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 = -438.608750237 -438.609017515 -438.609017515 Force two-norm initial, final = 0.336673 2.37571e-11 Force max component initial, final = 0.273313 2.20382e-11 Final line search alpha, max atom move = 1 2.20382e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34569 | 0.34569 | 0.34569 | 0.0 | 78.82 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 5.87 Comm | 0.016028 | 0.016028 | 0.016028 | 0.0 | 3.65 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.04 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.18 Other | | 0.05017 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1510471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510471 -438.6528 -438.6528 5.7762987 232.21947 81.144765 -296.03534 -438.6528 0 1510500 -438.65321 -438.65321 -26.87525 -5.4162206 -32.474494 -42.735035 -438.65321 0 1510600 -438.65326 -438.65326 -0.10683703 -1.4871119 2.3519198 -1.1853189 -438.65326 0 1510700 -438.65326 -438.65326 0.42363479 1.04311 -0.23055761 0.45835195 -438.65326 0 1510800 -438.65326 -438.65326 -0.017733694 -0.043298635 -0.020340264 0.010437817 -438.65326 0 1510900 -438.65326 -438.65326 -0.0020883533 -0.015250817 0.0093782257 -0.00039246813 -438.65326 0 1511000 -438.65326 -438.65326 -0.0013639651 -0.00087812982 -0.0017995644 -0.0014142011 -438.65326 0 1511100 -438.65326 -438.65326 -2.0269668e-05 -2.0455385e-05 -2.4699696e-05 -1.5653922e-05 -438.65326 0 1511133 -438.65326 -438.65326 1.6059107e-06 -3.9580525e-06 6.1790992e-06 2.5966853e-06 -438.65326 0 Loop time of 0.333647 on 1 procs for 662 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 = -438.652799761 -438.653263803 -438.653263803 Force two-norm initial, final = 0.480271 1.12494e-08 Force max component initial, final = 0.364588 7.6098e-09 Final line search alpha, max atom move = 1 7.6098e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25854 | 0.25854 | 0.25854 | 0.0 | 77.49 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 6.22 Comm | 0.013245 | 0.013245 | 0.013245 | 0.0 | 3.97 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.19 Other | | 0.04036 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1511133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511133 -438.7093 -438.7093 46.934221 330.00905 140.09793 -329.30432 -438.7093 0 1511200 -438.70987 -438.70987 -0.41850433 1.864177 2.6624432 -5.7821332 -438.70987 0 1511300 -438.70989 -438.70989 -0.58828792 -1.0025354 -0.17299915 -0.58932925 -438.70989 0 1511400 -438.70989 -438.70989 0.31454014 0.15210164 0.077008441 0.71451035 -438.70989 0 1511500 -438.70989 -438.70989 0.0097611677 -0.004503306 -0.0079721064 0.041758915 -438.70989 0 1511600 -438.70989 -438.70989 0.044926675 0.1020447 0.019606008 0.013129319 -438.70989 0 1511700 -438.70989 -438.70989 0.033571111 -0.0035954564 0.077588899 0.026719889 -438.70989 0 1511800 -438.70989 -438.70989 0.0305818 0.042171687 0.00099527363 0.048578441 -438.70989 0 1511900 -438.70989 -438.70989 -0.016852764 -0.016835695 -0.016294797 -0.0174278 -438.70989 0 1512000 -438.70989 -438.70989 -0.00013911286 -0.00014177828 -0.00013977798 -0.00013578231 -438.70989 0 1512100 -438.70989 -438.70989 5.9379601e-07 1.227439e-06 1.014487e-06 -4.6053797e-07 -438.70989 0 1512200 -438.70989 -438.70989 -5.3533878e-08 -2.3230329e-07 2.4196111e-07 -1.7025945e-07 -438.70989 0 1512300 -438.70989 -438.70989 -1.6621734e-09 -1.0389311e-09 -1.6094045e-09 -2.3381846e-09 -438.70989 0 1512333 -438.70989 -438.70989 6.0343549e-09 1.4327297e-08 1.0370565e-08 -6.5947976e-09 -438.70989 0 Loop time of 0.817009 on 1 procs for 1200 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.709296515 -438.709894409 -438.709894409 Force two-norm initial, final = 0.605409 2.34241e-11 Force max component initial, final = 0.406422 1.76403e-11 Final line search alpha, max atom move = 1 1.76403e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65397 | 0.65397 | 0.65397 | 0.0 | 80.04 Neigh | 0.022248 | 0.022248 | 0.022248 | 0.0 | 2.72 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 2.81 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.14 Other | | 0.1165 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 88 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 : 1512333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512333 -438.77618 -438.77618 98.436684 425.31986 205.50467 -335.51448 -438.77618 0 1512400 -438.77683 -438.77683 20.538507 23.056224 7.1367263 31.422571 -438.77683 0 1512500 -438.77685 -438.77685 0.30635789 0.28729994 0.45040767 0.18136607 -438.77685 0 1512600 -438.77685 -438.77685 0.31493665 0.31781544 0.38539526 0.24159926 -438.77685 0 1512700 -438.77685 -438.77685 -0.00077789204 0.044684195 -0.069155609 0.022137737 -438.77685 0 1512800 -438.77685 -438.77685 0.00031388433 0.00028259328 0.00042192902 0.00023713069 -438.77685 0 1512900 -438.77685 -438.77685 -4.7646426e-05 -5.378925e-05 -4.0764534e-05 -4.8385495e-05 -438.77685 0 1513000 -438.77685 -438.77685 -1.3265782e-08 1.9445359e-09 -1.6759787e-08 -2.4982095e-08 -438.77685 0 1513076 -438.77685 -438.77685 -3.2819242e-08 -8.2367267e-09 -4.6007539e-08 -4.421346e-08 -438.77685 0 Loop time of 0.352115 on 1 procs for 743 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 = -438.776184381 -438.776850695 -438.776850695 Force two-norm initial, final = 0.71853 8.51624e-11 Force max component initial, final = 0.523805 5.66608e-11 Final line search alpha, max atom move = 1 5.66608e-11 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26914 | 0.26914 | 0.26914 | 0.0 | 76.43 Neigh | 0.026372 | 0.026372 | 0.026372 | 0.0 | 7.49 Comm | 0.014318 | 0.014318 | 0.014318 | 0.0 | 4.07 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.04 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.21 Other | | 0.04143 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 102 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 : 1513076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513076 -438.85032 -438.85032 91.050428 421.24399 221.176 -369.2687 -438.85032 0 1513100 -438.85109 -438.85109 -40.760743 -51.539574 8.2906455 -79.0333 -438.85109 0 1513200 -438.85117 -438.85117 2.2449185 3.3319704 0.8385217 2.5642635 -438.85117 0 1513300 -438.85117 -438.85117 -0.071926203 -0.10805147 -0.054692687 -0.053034452 -438.85117 0 1513400 -438.85117 -438.85117 -0.018680028 0.045496855 -0.018559999 -0.082976941 -438.85117 0 1513500 -438.85117 -438.85117 -0.00054747778 -0.003982461 0.0050401629 -0.0027001353 -438.85117 0 1513600 -438.85117 -438.85117 -3.4678216e-05 -5.5627658e-05 -4.2009385e-05 -6.3976042e-06 -438.85117 0 1513700 -438.85117 -438.85117 2.6243078e-08 1.5038034e-10 -5.6524194e-08 1.3510305e-07 -438.85117 0 1513800 -438.85117 -438.85117 -2.9915952e-08 -1.4450953e-08 -3.9168021e-08 -3.6128881e-08 -438.85117 0 1513900 -438.85117 -438.85117 1.502374e-08 1.5869269e-08 1.3418159e-09 2.7860134e-08 -438.85117 0 1513942 -438.85117 -438.85117 1.4067941e-11 -1.7021337e-09 -3.7980571e-09 5.5423946e-09 -438.85117 0 Loop time of 0.398274 on 1 procs for 866 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 = -438.850320282 -438.851174532 -438.851174532 Force two-norm initial, final = 0.748066 8.93749e-12 Force max component initial, final = 0.518805 6.82869e-12 Final line search alpha, max atom move = 1 6.82869e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31347 | 0.31347 | 0.31347 | 0.0 | 78.71 Neigh | 0.0202 | 0.0202 | 0.0202 | 0.0 | 5.07 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.97 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.04 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.18 Other | | 0.04789 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1513942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513942 -438.92405 -438.92405 -10.743949 267.64911 161.08918 -460.97014 -438.92405 0 1514000 -438.92534 -438.92534 15.435611 18.641389 14.267703 13.397739 -438.92534 0 1514100 -438.92539 -438.92539 1.2504141 0.49158454 2.0879415 1.1717162 -438.92539 0 1514200 -438.9254 -438.9254 -0.81737078 0.19384749 -0.95114408 -1.6948158 -438.9254 0 1514300 -438.9254 -438.9254 -0.042794268 -1.7511795 0.65466639 0.96813026 -438.9254 0 1514400 -438.9254 -438.9254 3.2944509e-05 -0.0018999678 0.00072624994 0.0012725514 -438.9254 0 1514500 -438.9254 -438.9254 7.7268215e-06 4.2432003e-06 6.6500114e-07 1.8272263e-05 -438.9254 0 1514577 -438.9254 -438.9254 -1.969279e-06 -2.1114417e-06 -1.7010101e-06 -2.0953853e-06 -438.9254 0 Loop time of 0.385995 on 1 procs for 635 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 = -438.924046032 -438.925399311 -438.925399311 Force two-norm initial, final = 0.698138 4.22251e-09 Force max component initial, final = 0.567753 2.59982e-09 Final line search alpha, max atom move = 1 2.59982e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28122 | 0.28122 | 0.28122 | 0.0 | 72.86 Neigh | 0.040087 | 0.040087 | 0.040087 | 0.0 | 10.39 Comm | 0.013194 | 0.013194 | 0.013194 | 0.0 | 3.42 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.15 Other | | 0.05078 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1514577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514577 -438.98425 -438.98425 -74.397699 173.63758 95.396262 -492.22694 -438.98425 0 1514600 -438.98567 -438.98567 9.1283289 10.726518 12.284321 4.374148 -438.98567 0 1514700 -438.98583 -438.98583 -3.7380746 -4.532237 -6.199151 -0.48283578 -438.98583 0 1514800 -438.98583 -438.98583 -0.60451008 -0.64196042 -0.40717518 -0.76439465 -438.98583 0 1514900 -438.98583 -438.98583 -0.26909218 -0.87225687 0.098502173 -0.033521831 -438.98583 0 1515000 -438.98583 -438.98583 0.024240171 0.017416597 0.034799401 0.020504515 -438.98583 0 1515100 -438.98583 -438.98583 -0.021299368 -0.018241707 -0.003484269 -0.042172127 -438.98583 0 1515200 -438.98583 -438.98583 -1.7158229e-05 -0.0086459106 0.0042448649 0.004349571 -438.98583 0 1515300 -438.98583 -438.98583 1.4469786e-05 -0.00020773776 0.00014311718 0.00010802994 -438.98583 0 1515400 -438.98583 -438.98583 -2.9357999e-08 5.3282448e-07 -5.3024067e-07 -9.0657808e-08 -438.98583 0 1515405 -438.98583 -438.98583 2.7377952e-06 -3.6739164e-07 3.2965835e-06 5.2841938e-06 -438.98583 0 Loop time of 0.623045 on 1 procs for 828 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 = -438.984252976 -438.985832115 -438.985832115 Force two-norm initial, final = 0.668562 7.7062e-09 Force max component initial, final = 0.606241 6.51006e-09 Final line search alpha, max atom move = 1 6.51006e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46047 | 0.46047 | 0.46047 | 0.0 | 73.91 Neigh | 0.022441 | 0.022441 | 0.022441 | 0.0 | 3.60 Comm | 0.066243 | 0.066243 | 0.066243 | 0.0 | 10.63 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.12 Other | | 0.07295 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 94 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 : 1515405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515405 -439.01959 -439.01959 15.606184 349.31509 58.014815 -360.51135 -439.01959 0 1515500 -439.02062 -439.02062 -2.1807256 0.23043248 1.998779 -8.7713883 -439.02062 0 1515600 -439.02063 -439.02063 -2.9193204 -2.8039511 -2.3386526 -3.6153576 -439.02063 0 1515700 -439.02063 -439.02063 0.25111477 0.32665996 0.21089277 0.21579157 -439.02063 0 1515800 -439.02063 -439.02063 0.054976751 -0.015426189 0.13977173 0.040584713 -439.02063 0 1515900 -439.02063 -439.02063 0.07301506 0.042124783 -0.043675573 0.22059597 -439.02063 0 1516000 -439.02063 -439.02063 0.046269711 0.06885355 0.020203698 0.049751886 -439.02063 0 1516100 -439.02063 -439.02063 0.033371217 0.034012617 -0.024491481 0.090592514 -439.02063 0 1516200 -439.02063 -439.02063 0.0014364886 0.012953592 0.0034731527 -0.012117279 -439.02063 0 1516300 -439.02063 -439.02063 5.6253821e-05 5.1495783e-05 5.2572093e-05 6.4693588e-05 -439.02063 0 1516372 -439.02063 -439.02063 5.3165164e-07 6.8709122e-07 6.2480208e-07 2.8306161e-07 -439.02063 0 Loop time of 0.561447 on 1 procs for 967 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.019594751 -439.020633919 -439.020633919 Force two-norm initial, final = 0.63129 1.91006e-09 Force max component initial, final = 0.443994 8.4585e-10 Final line search alpha, max atom move = 1 8.4585e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44684 | 0.44684 | 0.44684 | 0.0 | 79.59 Neigh | 0.036164 | 0.036164 | 0.036164 | 0.0 | 6.44 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 3.52 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.15 Other | | 0.05768 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 127 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 : 1516372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516372 -439.02618 -439.02618 181.05827 633.54824 36.90176 -127.27519 -439.02618 0 1516400 -439.02663 -439.02663 1.2301279 8.8697531 6.607674 -11.787043 -439.02663 0 1516500 -439.02667 -439.02667 8.1592033 7.7053909 7.8153261 8.9568929 -439.02667 0 1516600 -439.02668 -439.02668 1.3627849 2.003918 1.5524799 0.53195688 -439.02668 0 1516700 -439.02668 -439.02668 -0.50715 -1.2821112 -0.77528458 0.53594579 -439.02668 0 1516800 -439.02668 -439.02668 -0.017573917 0.061041521 -0.11913208 0.0053688088 -439.02668 0 1516900 -439.02668 -439.02668 -0.27252215 -0.287661 -0.28303133 -0.24687413 -439.02668 0 1517000 -439.02668 -439.02668 0.014655695 -0.018193975 0.042519582 0.019641479 -439.02668 0 1517100 -439.02668 -439.02668 0.002444535 0.018265769 -0.020828234 0.0098960704 -439.02668 0 1517200 -439.02668 -439.02668 0.00069103239 0.00076274452 0.00068388732 0.00062646532 -439.02668 0 1517300 -439.02668 -439.02668 3.1531077e-05 8.988803e-06 7.0810621e-05 1.4793807e-05 -439.02668 0 1517400 -439.02668 -439.02668 1.8572323e-06 2.3869665e-06 2.382604e-06 8.0212644e-07 -439.02668 0 1517500 -439.02668 -439.02668 3.1874171e-08 2.6764535e-08 3.2301376e-08 3.6556602e-08 -439.02668 0 1517600 -439.02668 -439.02668 2.2115499e-09 2.3733483e-09 -1.4989115e-09 5.7602129e-09 -439.02668 0 1517646 -439.02668 -439.02668 -1.3419977e-09 -1.6474e-09 -1.6063011e-09 -7.7229211e-10 -439.02668 0 Loop time of 0.648857 on 1 procs for 1274 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 = -439.026177127 -439.026680063 -439.026680063 Force two-norm initial, final = 0.798809 3.19755e-12 Force max component initial, final = 0.780254 2.02785e-12 Final line search alpha, max atom move = 1 2.02785e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5045 | 0.5045 | 0.5045 | 0.0 | 77.75 Neigh | 0.022115 | 0.022115 | 0.022115 | 0.0 | 3.41 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 5.68 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.04 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.17 Other | | 0.08405 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1517646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517646 -439.01587 -439.01587 229.17693 603.11716 41.466834 42.946797 -439.01587 0 1517700 -439.01626 -439.01626 2.0283582 32.693076 -29.015692 2.4076902 -439.01626 0 1517800 -439.01629 -439.01629 -14.816856 -4.9893695 -17.750469 -21.71073 -439.01629 0 1517900 -439.0163 -439.0163 -0.3347262 -0.60961154 -0.52922365 0.1346566 -439.0163 0 1518000 -439.0163 -439.0163 -0.060800798 -0.47029041 -0.18756681 0.47545482 -439.0163 0 1518100 -439.0163 -439.0163 0.64131582 0.6210012 0.52602991 0.77691634 -439.0163 0 1518200 -439.0163 -439.0163 -0.40453755 -0.72120806 0.46985373 -0.96225832 -439.0163 0 1518245 -439.0163 -439.0163 -0.012028973 -0.00032541359 -0.020440169 -0.015321335 -439.0163 0 Loop time of 0.336294 on 1 procs for 599 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.015870418 -439.016299633 -439.016299633 Force two-norm initial, final = 0.747405 3.16877e-05 Force max component initial, final = 0.742857 2.51871e-05 Final line search alpha, max atom move = 1 2.51871e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2351 | 0.2351 | 0.2351 | 0.0 | 69.91 Neigh | 0.040195 | 0.040195 | 0.040195 | 0.0 | 11.95 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 7.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.15 Other | | 0.03438 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1518245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518245 -439.01305 -439.01305 16.21204 56.502033 42.011225 -49.877138 -439.01305 0 1518300 -439.01355 -439.01355 -27.269435 -23.505992 -23.037116 -35.265198 -439.01355 0 1518400 -439.01364 -439.01364 -4.4114395 -2.3748024 -11.795699 0.93618295 -439.01364 0 1518500 -439.01365 -439.01365 1.2219159 1.3745979 0.80803442 1.4831154 -439.01365 0 1518600 -439.01366 -439.01366 -0.13773195 0.29050764 0.15212034 -0.85582384 -439.01366 0 1518700 -439.01366 -439.01366 -0.0069302839 -0.040295063 0.0079863773 0.011517834 -439.01366 0 1518800 -439.01366 -439.01366 0.0030883147 -0.010021101 0.0065046869 0.012781359 -439.01366 0 1518900 -439.01366 -439.01366 0.0014737322 0.0017264668 0.0014187762 0.0012759536 -439.01366 0 1519000 -439.01366 -439.01366 -6.2800152e-06 3.1273707e-05 -3.6856157e-05 -1.3257596e-05 -439.01366 0 1519100 -439.01366 -439.01366 -4.5203811e-07 -3.1532254e-07 -5.7287424e-07 -4.6791756e-07 -439.01366 0 1519200 -439.01366 -439.01366 -9.1843592e-09 -2.0523412e-08 9.2284631e-09 -1.6258129e-08 -439.01366 0 1519300 -439.01366 -439.01366 2.3402914e-09 2.8121852e-09 1.2289146e-09 2.9797742e-09 -439.01366 0 1519349 -439.01366 -439.01366 -1.7015372e-09 9.7980245e-10 3.1446954e-09 -9.2291094e-09 -439.01366 0 Loop time of 0.752107 on 1 procs for 1104 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.01305052 -439.013662901 -439.013662901 Force two-norm initial, final = 0.119562 1.21798e-11 Force max component initial, final = 0.0696084 1.13708e-11 Final line search alpha, max atom move = 1 1.13708e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60202 | 0.60202 | 0.60202 | 0.0 | 80.05 Neigh | 0.03842 | 0.03842 | 0.03842 | 0.0 | 5.11 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 2.82 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.12 Other | | 0.08931 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1519349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519349 -439.02617 -439.02617 -226.17341 -534.52224 34.666082 -178.66407 -439.02617 0 1519400 -439.02669 -439.02669 -1.580707 -3.564938 -3.2073565 2.0301735 -439.02669 0 1519500 -439.02674 -439.02674 -3.8056174 -4.7064585 -5.1334432 -1.5769506 -439.02674 0 1519600 -439.02674 -439.02674 0.49804264 0.91162885 0.32063278 0.26186629 -439.02674 0 1519700 -439.02674 -439.02674 -0.077345696 -0.03814887 -0.087669875 -0.10621834 -439.02674 0 1519800 -439.02674 -439.02674 0.00021450519 0.0012872927 -0.00028425757 -0.00035951954 -439.02674 0 1519900 -439.02674 -439.02674 -0.005803053 -0.015107309 -0.0084771589 0.0061753093 -439.02674 0 1520000 -439.02674 -439.02674 7.0529038e-05 0.0005325029 0.0027301526 -0.0030510684 -439.02674 0 1520100 -439.02674 -439.02674 -2.167667e-05 -0.00042599721 0.00021999672 0.00014097048 -439.02674 0 1520150 -439.02674 -439.02674 2.6621987e-06 3.0136918e-06 2.7903761e-06 2.1825283e-06 -439.02674 0 Loop time of 0.80148 on 1 procs for 801 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 = -439.026173946 -439.026740535 -439.026740535 Force two-norm initial, final = 0.697985 5.78133e-09 Force max component initial, final = 0.658522 3.71369e-09 Final line search alpha, max atom move = 1 3.71369e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63738 | 0.63738 | 0.63738 | 0.0 | 79.53 Neigh | 0.073368 | 0.073368 | 0.073368 | 0.0 | 9.15 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 3.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.10 Other | | 0.06102 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1520150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520150 -439.03492 -439.03492 -247.76829 -716.56047 42.266611 -69.011018 -439.03492 0 1520200 -439.03562 -439.03562 11.660436 35.331688 -9.0607816 8.7104032 -439.03562 0 1520300 -439.03565 -439.03565 -0.61805843 -1.6379484 -1.3869663 1.1707394 -439.03565 0 1520400 -439.03565 -439.03565 2.2319863 1.2534483 3.2047723 2.2377383 -439.03565 0 1520500 -439.03565 -439.03565 0.14717064 0.13745414 0.18628639 0.11777139 -439.03565 0 1520600 -439.03565 -439.03565 0.0015100293 0.031045802 -0.05247027 0.025954556 -439.03565 0 1520700 -439.03565 -439.03565 0.014530632 0.0083849572 0.023330175 0.011876763 -439.03565 0 1520800 -439.03565 -439.03565 0.00011825015 -0.00029199743 0.0015085424 -0.00086179447 -439.03565 0 1520900 -439.03565 -439.03565 8.1568157e-06 -0.00013158237 0.00022620205 -7.0149239e-05 -439.03565 0 1520933 -439.03565 -439.03565 -1.1035825e-08 -5.1195598e-07 2.2963739e-06 -1.8175254e-06 -439.03565 0 Loop time of 0.780506 on 1 procs for 783 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 = -439.034922695 -439.03565331 -439.03565331 Force two-norm initial, final = 0.890678 3.74661e-09 Force max component initial, final = 0.882612 2.82706e-09 Final line search alpha, max atom move = 1 2.82706e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55188 | 0.55188 | 0.55188 | 0.0 | 70.71 Neigh | 0.08199 | 0.08199 | 0.08199 | 0.0 | 10.50 Comm | 0.028542 | 0.028542 | 0.028542 | 0.0 | 3.66 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.11 Other | | 0.1171 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1520933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520933 -439.0202 -439.0202 -56.45398 -489.00152 68.578498 251.06108 -439.0202 0 1521000 -439.02108 -439.02108 0.22357274 0.80960107 -2.0560843 1.9172015 -439.02108 0 1521100 -439.0211 -439.0211 0.93462718 0.22535783 1.8793125 0.69921121 -439.0211 0 1521200 -439.0211 -439.0211 -0.38943519 0.10609875 -0.040202222 -1.2342021 -439.0211 0 1521300 -439.02111 -439.02111 0.47742945 -0.26844285 0.54636409 1.1543671 -439.02111 0 1521400 -439.02111 -439.02111 0.014537747 -0.16452296 -0.074241419 0.28237762 -439.02111 0 1521500 -439.02111 -439.02111 -0.097673561 -0.14135293 -0.10245788 -0.049209866 -439.02111 0 1521600 -439.02111 -439.02111 0.0030339048 -0.040355194 0.0033285721 0.046128336 -439.02111 0 1521700 -439.02111 -439.02111 0.0028070843 0.00321183 -0.002862354 0.008071777 -439.02111 0 1521800 -439.02111 -439.02111 5.1695435e-05 6.1072685e-05 4.2862127e-05 5.1151494e-05 -439.02111 0 1521900 -439.02111 -439.02111 4.3957316e-06 -1.2360332e-05 6.8943086e-06 1.8653218e-05 -439.02111 0 1522000 -439.02111 -439.02111 -1.6740477e-07 -3.4355686e-07 2.5427596e-09 -1.6120021e-07 -439.02111 0 1522100 -439.02111 -439.02111 3.1367729e-08 3.579276e-08 6.2614779e-08 -4.3043532e-09 -439.02111 0 1522171 -439.02111 -439.02111 1.4544374e-09 8.320331e-09 -4.431185e-09 4.7416638e-10 -439.02111 0 Loop time of 1.18765 on 1 procs for 1238 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 = -439.020195492 -439.021106571 -439.021106571 Force two-norm initial, final = 0.68944 1.17509e-11 Force max component initial, final = 0.602223 1.02524e-11 Final line search alpha, max atom move = 1 1.02524e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87134 | 0.87134 | 0.87134 | 0.0 | 73.37 Neigh | 0.13792 | 0.13792 | 0.13792 | 0.0 | 11.61 Comm | 0.024592 | 0.024592 | 0.024592 | 0.0 | 2.07 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.10 Other | | 0.1524 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1522171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522171 -438.97779 -438.97779 102.80987 -199.48159 14.458103 493.45309 -438.97779 0 1522200 -438.97935 -438.97935 26.134692 55.185037 40.760274 -17.541234 -438.97935 0 1522300 -438.9795 -438.9795 -13.045239 -13.190512 -2.8738442 -23.071362 -438.9795 0 1522400 -438.97951 -438.97951 0.89201471 0.32597376 2.89256 -0.5424896 -438.97951 0 1522500 -438.97952 -438.97952 0.10496963 0.12353193 0.026497236 0.16487973 -438.97952 0 1522600 -438.97952 -438.97952 0.001321181 -0.016330944 0.0038216026 0.016472885 -438.97952 0 1522700 -438.97952 -438.97952 -0.0002687462 -0.0023261045 -2.9781151e-05 0.0015496471 -438.97952 0 1522800 -438.97952 -438.97952 1.0751686e-05 -0.00013825196 0.00018477743 -1.4270414e-05 -438.97952 0 1522900 -438.97952 -438.97952 -2.139899e-05 1.5706882e-05 -1.7059675e-05 -6.2844177e-05 -438.97952 0 1523000 -438.97952 -438.97952 4.7294992e-09 1.4258653e-08 -1.5723892e-08 1.5653737e-08 -438.97952 0 1523100 -438.97952 -438.97952 6.8386295e-09 1.3805787e-08 5.1069747e-09 1.6031266e-09 -438.97952 0 1523122 -438.97952 -438.97952 -2.0029703e-09 1.2392284e-08 -6.0020085e-09 -1.2399187e-08 -438.97952 0 Loop time of 0.993593 on 1 procs for 951 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 = -438.977794614 -438.97951524 -438.97951524 Force two-norm initial, final = 0.673692 2.3906e-11 Force max component initial, final = 0.607693 1.52672e-11 Final line search alpha, max atom move = 1 1.52672e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81286 | 0.81286 | 0.81286 | 0.0 | 81.81 Neigh | 0.069923 | 0.069923 | 0.069923 | 0.0 | 7.04 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 2.06 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.10 Other | | 0.08906 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 113 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 : 1523122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523122 -439.01519 -439.01519 15.186961 -181.16312 453.57302 -226.84902 -439.01519 0 1523200 -439.01568 -439.01568 0.59558771 -0.10683754 0.17506241 1.7185383 -439.01568 0 1523300 -439.01569 -439.01569 -0.75155734 -0.27816891 -1.6794414 -0.29706176 -439.01569 0 1523400 -439.01569 -439.01569 0.048850955 0.068116466 0.033846562 0.044589838 -439.01569 0 1523500 -439.01569 -439.01569 -0.00013320479 0.00070258019 0.00058513255 -0.0016873271 -439.01569 0 1523600 -439.01569 -439.01569 7.2575975e-07 -2.3100687e-05 1.7197111e-05 8.0808545e-06 -439.01569 0 1523700 -439.01569 -439.01569 -9.3004679e-08 1.4580644e-07 -2.3784929e-07 -1.8697119e-07 -439.01569 0 1523800 -439.01569 -439.01569 -1.0810494e-08 -5.0497749e-09 -2.7073095e-08 -3.086115e-10 -439.01569 0 1523847 -439.01569 -439.01569 4.6838799e-08 5.3885962e-08 5.3605777e-08 3.3024657e-08 -439.01569 0 Loop time of 0.699265 on 1 procs for 725 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.01518989 -439.015693177 -439.015693177 Force two-norm initial, final = 0.665802 1.02829e-10 Force max component initial, final = 0.558622 6.63881e-11 Final line search alpha, max atom move = 1 6.63881e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51628 | 0.51628 | 0.51628 | 0.0 | 73.83 Neigh | 0.065443 | 0.065443 | 0.065443 | 0.0 | 9.36 Comm | 0.045618 | 0.045618 | 0.045618 | 0.0 | 6.52 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.07112 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1523847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523847 -438.96267 -438.96267 188.64422 -34.630999 29.485041 571.07861 -438.96267 0 1523900 -438.96479 -438.96479 -2.8729741 2.0125303 9.554741 -20.186194 -438.96479 0 1524000 -438.96488 -438.96488 -12.718452 -17.653521 -2.4930634 -18.008771 -438.96488 0 1524100 -438.96489 -438.96489 3.7589882 0.7641967 9.7731023 0.73966567 -438.96489 0 1524200 -438.96489 -438.96489 0.60107186 0.33590905 0.59796745 0.86933907 -438.96489 0 1524300 -438.96489 -438.96489 0.055597729 0.045170917 0.041544761 0.080077509 -438.96489 0 1524400 -438.96489 -438.96489 0.0012198464 0.0039340082 -0.0010031374 0.0007286685 -438.96489 0 1524500 -438.96489 -438.96489 0.0019555518 0.00061454081 0.0014951904 0.0037569241 -438.96489 0 1524600 -438.96489 -438.96489 3.583809e-06 1.8986493e-06 2.4829468e-06 6.3698309e-06 -438.96489 0 1524700 -438.96489 -438.96489 -8.8955617e-09 -3.033437e-08 4.8788539e-08 -4.5140854e-08 -438.96489 0 1524800 -438.96489 -438.96489 2.4374952e-08 6.2196262e-09 3.5080194e-08 3.1825037e-08 -438.96489 0 1524900 -438.96489 -438.96489 6.8126739e-10 -1.7243116e-09 9.0862464e-10 2.8594892e-09 -438.96489 0 1524926 -438.96489 -438.96489 -5.0431746e-10 -7.7530709e-10 3.8079753e-11 -7.7572503e-10 -438.96489 0 Loop time of 1.13885 on 1 procs for 1079 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 = -438.962671754 -438.964887751 -438.964887751 Force two-norm initial, final = 0.727059 1.65926e-12 Force max component initial, final = 0.703354 9.55217e-13 Final line search alpha, max atom move = 1 9.55217e-13 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82538 | 0.82538 | 0.82538 | 0.0 | 72.47 Neigh | 0.11395 | 0.11395 | 0.11395 | 0.0 | 10.01 Comm | 0.063016 | 0.063016 | 0.063016 | 0.0 | 5.53 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.10 Other | | 0.1352 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 186 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 : 1524926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524926 -438.89984 -438.89984 23.560766 -202.83571 -167.20922 440.72723 -438.89984 0 1525000 -438.90109 -438.90109 -31.988416 -23.59112 -52.320364 -20.053764 -438.90109 0 1525100 -438.90113 -438.90113 -0.3583875 0.16797782 -0.77491288 -0.46822744 -438.90113 0 1525200 -438.90113 -438.90113 -0.05740842 -0.13556091 -0.074398483 0.037734135 -438.90113 0 1525300 -438.90113 -438.90113 0.21544994 0.29604512 0.25707202 0.093232691 -438.90113 0 1525400 -438.90113 -438.90113 -0.0050741527 0.024438102 -0.074494438 0.034833878 -438.90113 0 1525500 -438.90113 -438.90113 0.00087827593 -0.0028466874 -0.00026552159 0.0057470367 -438.90113 0 1525600 -438.90113 -438.90113 -0.0038066392 -0.0077146568 -0.0036849806 -2.0280185e-05 -438.90113 0 1525700 -438.90113 -438.90113 1.8137057e-06 1.2485726e-06 1.7047438e-06 2.4878006e-06 -438.90113 0 1525800 -438.90113 -438.90113 1.1635019e-08 -1.0637362e-08 2.151099e-08 2.403143e-08 -438.90113 0 1525815 -438.90113 -438.90113 -1.1332506e-08 -9.2169899e-09 -2.061773e-08 -4.1627968e-09 -438.90113 0 Loop time of 0.875034 on 1 procs for 889 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 = -438.899843597 -438.901133153 -438.901133153 Force two-norm initial, final = 0.645194 2.99228e-11 Force max component initial, final = 0.542884 2.5401e-11 Final line search alpha, max atom move = 1 2.5401e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64577 | 0.64577 | 0.64577 | 0.0 | 73.80 Neigh | 0.073955 | 0.073955 | 0.073955 | 0.0 | 8.45 Comm | 0.046503 | 0.046503 | 0.046503 | 0.0 | 5.31 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.10 Other | | 0.1078 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1525815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525815 -438.8343 -438.8343 -132.88326 -408.57056 -275.90921 285.82999 -438.8343 0 1525900 -438.83484 -438.83484 0.46485053 0.77257997 1.3285551 -0.70658343 -438.83484 0 1526000 -438.83485 -438.83485 2.2212504 0.25102869 3.3638007 3.0489219 -438.83485 0 1526100 -438.83485 -438.83485 1.3694823 1.6290455 0.5903918 1.8890097 -438.83485 0 1526200 -438.83485 -438.83485 -0.16711337 -0.19486444 -0.20325753 -0.10321812 -438.83485 0 1526300 -438.83485 -438.83485 -0.0035092229 0.00096848743 -0.010449677 -0.0010464792 -438.83485 0 1526400 -438.83485 -438.83485 -0.012999023 -0.033642932 0.018467305 -0.023821442 -438.83485 0 1526500 -438.83485 -438.83485 -0.0057274827 0.0081869101 0.0050029284 -0.030372287 -438.83485 0 1526600 -438.83485 -438.83485 0.00057082725 0.00011339335 0.00081030937 0.00078877904 -438.83485 0 1526700 -438.83485 -438.83485 0.00011401269 0.00013876367 8.3237228e-05 0.00012003716 -438.83485 0 1526724 -438.83485 -438.83485 5.0296793e-05 7.5913689e-06 7.0037207e-05 7.3261803e-05 -438.83485 0 Loop time of 0.878131 on 1 procs for 909 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 = -438.834302887 -438.83485067 -438.83485067 Force two-norm initial, final = 0.705804 1.27665e-07 Force max component initial, final = 0.503289 9.02103e-08 Final line search alpha, max atom move = 1 9.02103e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67579 | 0.67579 | 0.67579 | 0.0 | 76.96 Neigh | 0.038787 | 0.038787 | 0.038787 | 0.0 | 4.42 Comm | 0.062804 | 0.062804 | 0.062804 | 0.0 | 7.15 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.09973 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 88 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 : 1526724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526724 -438.77425 -438.77425 -164.56985 -443.18735 -270.09886 219.57667 -438.77425 0 1526800 -438.77455 -438.77455 -2.7115131 -11.418442 1.7648892 1.5190138 -438.77455 0 1526900 -438.77456 -438.77456 0.46983261 0.55737835 0.45136515 0.40075431 -438.77456 0 1527000 -438.77456 -438.77456 -0.17176279 -0.35673444 0.010030125 -0.16858406 -438.77456 0 1527100 -438.77456 -438.77456 -0.018802498 0.023908431 0.006813836 -0.08712976 -438.77456 0 1527200 -438.77456 -438.77456 0.00037248298 0.029942434 -0.011309212 -0.017515773 -438.77456 0 1527300 -438.77456 -438.77456 -0.035484979 0.0019223465 -0.016242182 -0.092135103 -438.77456 0 1527400 -438.77456 -438.77456 -0.057303619 -0.028313563 -0.038057014 -0.10554028 -438.77456 0 1527500 -438.77456 -438.77456 -0.0099046507 -0.010859146 -0.010665663 -0.0081891436 -438.77456 0 1527600 -438.77456 -438.77456 1.0074388e-06 -2.3400876e-05 2.0382035e-05 6.0411577e-06 -438.77456 0 1527700 -438.77456 -438.77456 -2.1862509e-07 7.8246567e-08 -2.6283749e-07 -4.7128434e-07 -438.77456 0 1527737 -438.77456 -438.77456 -1.9576834e-09 1.9507098e-09 1.1876484e-09 -9.0114085e-09 -438.77456 0 Loop time of 0.972206 on 1 procs for 1013 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 = -438.774251507 -438.774561013 -438.774561013 Force two-norm initial, final = 0.6958 1.51734e-11 Force max component initial, final = 0.545896 1.10955e-11 Final line search alpha, max atom move = 1 1.10955e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70045 | 0.70045 | 0.70045 | 0.0 | 72.05 Neigh | 0.050141 | 0.050141 | 0.050141 | 0.0 | 5.16 Comm | 0.051149 | 0.051149 | 0.051149 | 0.0 | 5.26 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.10 Other | | 0.1693 | | | 17.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 74 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 : 1527737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527737 -438.72373 -438.72373 -117.67402 -352.76145 -207.61303 207.35242 -438.72373 0 1527800 -438.72397 -438.72397 1.2062317 -0.24119984 0.48041553 3.3794795 -438.72397 0 1527900 -438.72398 -438.72398 -6.5708534 -5.7624327 -11.287866 -2.662262 -438.72398 0 1528000 -438.72398 -438.72398 0.1729888 -0.32339872 0.22557356 0.61679155 -438.72398 0 1528100 -438.72398 -438.72398 0.047173985 0.028771571 0.15335443 -0.040604043 -438.72398 0 1528170 -438.72398 -438.72398 0.010923714 0.011270642 0.0066343572 0.014866141 -438.72398 0 Loop time of 0.460064 on 1 procs for 433 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.723733552 -438.723981823 -438.723981823 Force two-norm initial, final = 0.567055 3.04295e-05 Force max component initial, final = 0.434476 1.83042e-05 Final line search alpha, max atom move = 1 1.83042e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32855 | 0.32855 | 0.32855 | 0.0 | 71.41 Neigh | 0.052677 | 0.052677 | 0.052677 | 0.0 | 11.45 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 7.54 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.09 Other | | 0.04363 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1528170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528170 -438.68503 -438.68503 -69.500006 -246.62777 -142.4301 180.55785 -438.68503 0 1528200 -438.68519 -438.68519 -4.2392848 -1.4957771 -6.2172115 -5.0048657 -438.68519 0 1528300 -438.68521 -438.68521 2.0333196 0.86615307 -2.1563679 7.3901736 -438.68521 0 1528400 -438.68521 -438.68521 -0.25636902 -0.0039989246 -0.71150072 -0.053607431 -438.68521 0 1528500 -438.68521 -438.68521 -0.075885182 -0.13630133 0.082359946 -0.17371417 -438.68521 0 1528600 -438.68521 -438.68521 0.017694032 0.0052153137 0.048960582 -0.001093798 -438.68521 0 1528700 -438.68521 -438.68521 0.0078585185 0.0017333606 0.023848938 -0.0020067434 -438.68521 0 1528800 -438.68521 -438.68521 0.0075216884 -0.0085211093 0.020538572 0.010547602 -438.68521 0 1528900 -438.68521 -438.68521 -0.0074114873 -0.0079557578 -0.0068473246 -0.0074313796 -438.68521 0 1529000 -438.68521 -438.68521 -1.4851627e-06 -3.4861269e-05 2.0969585e-05 9.4361958e-06 -438.68521 0 1529051 -438.68521 -438.68521 4.2068271e-06 4.3295056e-06 3.7336474e-06 4.5573284e-06 -438.68521 0 Loop time of 0.80425 on 1 procs for 881 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 = -438.685033349 -438.685208394 -438.685208394 Force two-norm initial, final = 0.417467 1.05947e-08 Force max component initial, final = 0.303739 5.61145e-09 Final line search alpha, max atom move = 1 5.61145e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63088 | 0.63088 | 0.63088 | 0.0 | 78.44 Neigh | 0.017276 | 0.017276 | 0.017276 | 0.0 | 2.15 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 3.05 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.1306 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 67 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 : 1529051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529051 -438.6607 -438.6607 -25.91993 -136.28504 -73.19303 131.71827 -438.6607 0 1529100 -438.66079 -438.66079 2.0739715 2.5849219 -0.38400742 4.021 -438.66079 0 1529200 -438.6608 -438.6608 -0.12955796 0.073969214 -0.21141598 -0.25122711 -438.6608 0 1529300 -438.6608 -438.6608 -0.23839319 -1.2668584 1.2515904 -0.69991157 -438.6608 0 1529400 -438.6608 -438.6608 0.021475617 0.019697647 0.021219396 0.023509809 -438.6608 0 1529500 -438.6608 -438.6608 -2.4913903e-05 -5.1185794e-05 3.2424925e-05 -5.5980839e-05 -438.6608 0 1529600 -438.6608 -438.6608 -4.5189219e-06 -4.2888997e-06 -4.5793305e-06 -4.6885354e-06 -438.6608 0 1529624 -438.6608 -438.6608 1.7758257e-07 1.9599815e-07 1.9108706e-07 1.456625e-07 -438.6608 0 Loop time of 0.558883 on 1 procs for 573 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 = -438.660703619 -438.660798339 -438.660798339 Force two-norm initial, final = 0.252457 4.10779e-10 Force max component initial, final = 0.167839 2.41399e-10 Final line search alpha, max atom move = 1 2.41399e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4343 | 0.4343 | 0.4343 | 0.0 | 77.71 Neigh | 0.01836 | 0.01836 | 0.01836 | 0.0 | 3.29 Comm | 0.031689 | 0.031689 | 0.031689 | 0.0 | 5.67 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.07386 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1529624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529624 -438.65274 -438.65274 -3.3645367 -39.69113 -19.161127 48.758647 -438.65274 0 1529700 -438.65277 -438.65277 -0.22121717 -0.0033933795 0.066796635 -0.72705478 -438.65277 0 1529800 -438.65277 -438.65277 -0.65513294 -0.35682755 -1.1514803 -0.45709097 -438.65277 0 1529900 -438.65277 -438.65277 -0.059233269 -0.10394223 -0.10554669 0.03178912 -438.65277 0 1530000 -438.65277 -438.65277 -0.00072436288 -0.0011465379 -0.0013022396 0.00027568888 -438.65277 0 1530100 -438.65277 -438.65277 0.00014065426 7.8721738e-05 0.00014258594 0.00020065509 -438.65277 0 1530192 -438.65277 -438.65277 -2.6219042e-07 -2.8911156e-07 -2.0114935e-07 -2.9631034e-07 -438.65277 0 Loop time of 0.487346 on 1 procs for 568 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.652741473 -438.652769968 -438.652769968 Force two-norm initial, final = 0.0832962 6.11313e-10 Force max component initial, final = 0.0600474 3.649e-10 Final line search alpha, max atom move = 1 3.649e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3531 | 0.3531 | 0.3531 | 0.0 | 72.45 Neigh | 0.015077 | 0.015077 | 0.015077 | 0.0 | 3.09 Comm | 0.034377 | 0.034377 | 0.034377 | 0.0 | 7.05 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.11 Other | | 0.08417 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1530192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530192 -438.66171 -438.66171 3.9507893 44.328206 21.044742 -53.52058 -438.66171 0 1530200 -438.66173 -438.66173 6.0696032 15.802046 5.7409253 -3.3341617 -438.66173 0 1530300 -438.66174 -438.66174 -1.0483207 -1.8481847 -0.36399215 -0.93278519 -438.66174 0 1530400 -438.66174 -438.66174 -0.21683364 -0.047736183 -0.25159276 -0.35117197 -438.66174 0 1530500 -438.66174 -438.66174 -0.27493271 -0.43889663 -0.2754681 -0.11043341 -438.66174 0 1530600 -438.66174 -438.66174 -0.0957562 -0.18582595 -0.01765622 -0.08378643 -438.66174 0 1530700 -438.66174 -438.66174 -0.057922062 -0.089333215 -0.065945315 -0.018487657 -438.66174 0 1530800 -438.66174 -438.66174 -0.022315273 0.0050112985 -0.027938061 -0.044019058 -438.66174 0 1530900 -438.66174 -438.66174 -0.0073749589 -0.0055713304 -0.0092495416 -0.0073040048 -438.66174 0 1531000 -438.66174 -438.66174 -1.9974452e-05 -1.9651274e-05 -1.9922681e-05 -2.0349402e-05 -438.66174 0 1531100 -438.66174 -438.66174 -2.7487697e-09 -2.2258729e-08 8.1109177e-09 5.9015024e-09 -438.66174 0 1531173 -438.66174 -438.66174 -1.5664826e-08 -2.4945794e-08 -1.7278863e-08 -4.7698217e-09 -438.66174 0 Loop time of 0.413019 on 1 procs for 981 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 = -438.661707021 -438.661737665 -438.661737665 Force two-norm initial, final = 0.0916446 3.9341e-11 Force max component initial, final = 0.0659119 3.07203e-11 Final line search alpha, max atom move = 1 3.07203e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34088 | 0.34088 | 0.34088 | 0.0 | 82.53 Neigh | 0.0054295 | 0.0054295 | 0.0054295 | 0.0 | 1.31 Comm | 0.015405 | 0.015405 | 0.015405 | 0.0 | 3.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.04 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.19 Other | | 0.05033 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1531173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531173 -438.68692 -438.68692 28.7424 141.2258 76.190348 -131.18894 -438.68692 0 1531200 -438.687 -438.687 1.0734208 2.61382 2.2388586 -1.6324163 -438.687 0 1531300 -438.68701 -438.68701 0.68181985 0.058262706 0.4202339 1.5669629 -438.68701 0 1531400 -438.68701 -438.68701 -0.65778615 -1.5516457 -0.25106869 -0.17064401 -438.68701 0 1531500 -438.68701 -438.68701 -0.0588657 0.037701316 0.0010166687 -0.21531508 -438.68701 0 1531600 -438.68701 -438.68701 7.1294658e-05 -0.00062431053 -0.0001433862 0.00098158071 -438.68701 0 1531700 -438.68701 -438.68701 -0.0012285822 -0.00085548222 -0.0014945652 -0.0013356991 -438.68701 0 1531767 -438.68701 -438.68701 -0.00016947808 -0.00017365603 -0.00018663452 -0.00014814369 -438.68701 0 Loop time of 0.352462 on 1 procs for 594 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 = -438.686915866 -438.687010791 -438.687010791 Force two-norm initial, final = 0.257396 3.63893e-07 Force max component initial, final = 0.173923 2.2984e-07 Final line search alpha, max atom move = 1 2.2984e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28003 | 0.28003 | 0.28003 | 0.0 | 79.45 Neigh | 0.016379 | 0.016379 | 0.016379 | 0.0 | 4.65 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 6.55 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.14 Other | | 0.03236 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1531767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531767 -438.72633 -438.72633 75.687905 251.12225 146.04607 -170.1046 -438.72633 0 1531800 -438.72648 -438.72648 -9.1414167 -10.855659 -7.8090991 -8.7594916 -438.72648 0 1531900 -438.72649 -438.72649 1.2099081 1.3574687 0.58472398 1.6875315 -438.72649 0 1532000 -438.72649 -438.72649 -0.28089045 -0.37880454 -0.2353939 -0.22847291 -438.72649 0 1532100 -438.72649 -438.72649 -0.099260089 -0.17447893 -0.13617876 0.012877417 -438.72649 0 1532200 -438.72649 -438.72649 0.12991498 0.086607898 0.063688571 0.23944847 -438.72649 0 1532300 -438.72649 -438.72649 0.026894417 0.028712979 0.0090387907 0.04293148 -438.72649 0 1532400 -438.72649 -438.72649 0.023021155 0.039108283 0.0033206374 0.026634545 -438.72649 0 1532500 -438.72649 -438.72649 0.013586284 0.01559617 -0.00018307212 0.025345754 -438.72649 0 1532548 -438.72649 -438.72649 0.02078842 -0.0012410125 0.062752351 0.00085392256 -438.72649 0 Loop time of 0.56507 on 1 procs for 781 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 = -438.726326808 -438.726490497 -438.726490497 Force two-norm initial, final = 0.416526 7.98104e-05 Force max component initial, final = 0.309265 7.72803e-05 Final line search alpha, max atom move = 1 7.72803e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48038 | 0.48038 | 0.48038 | 0.0 | 85.01 Neigh | 0.010616 | 0.010616 | 0.010616 | 0.0 | 1.88 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.41 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.05962 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1532548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532548 -438.77738 -438.77738 127.07222 356.43053 212.01185 -187.22573 -438.77738 0 1532600 -438.77759 -438.77759 -13.023364 -1.3872443 -25.626537 -12.056309 -438.77759 0 1532700 -438.7776 -438.7776 0.37475095 -1.6090038 0.076733631 2.656523 -438.7776 0 1532800 -438.7776 -438.7776 0.00075692 -0.042848355 -0.037625729 0.082744843 -438.7776 0 1532900 -438.7776 -438.7776 -0.0019774272 -0.00656008 0.014221184 -0.013593385 -438.7776 0 1533000 -438.7776 -438.7776 0.00089554188 0.00094163013 0.00085806062 0.00088693488 -438.7776 0 1533031 -438.7776 -438.7776 -3.8990798e-06 -0.00014320074 0.00017190248 -4.0398981e-05 -438.7776 0 Loop time of 0.504919 on 1 procs for 483 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 = -438.777379236 -438.777599247 -438.777599247 Force two-norm initial, final = 0.561982 2.83886e-07 Force max component initial, final = 0.438971 2.1171e-07 Final line search alpha, max atom move = 1 2.1171e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32156 | 0.32156 | 0.32156 | 0.0 | 63.69 Neigh | 0.037729 | 0.037729 | 0.037729 | 0.0 | 7.47 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 5.17 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.09 Other | | 0.119 | | | 23.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1533031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533031 -438.83798 -438.83798 174.70152 441.8056 272.95387 -190.65492 -438.83798 0 1533100 -438.83823 -438.83823 -0.55494545 -3.9372092 3.3826445 -1.1102716 -438.83823 0 1533200 -438.83824 -438.83824 0.069845316 3.5724344 2.7626957 -6.1255941 -438.83824 0 1533300 -438.83824 -438.83824 0.090944571 0.20694306 0.17930782 -0.11341717 -438.83824 0 1533400 -438.83824 -438.83824 0.020956349 0.053760612 -0.010442279 0.019550715 -438.83824 0 1533500 -438.83824 -438.83824 0.00024065017 0.00030769094 0.00027721471 0.00013704486 -438.83824 0 1533502 -438.83824 -438.83824 -3.8137545e-06 -3.3548998e-05 3.4062355e-05 -1.1954621e-05 -438.83824 0 Loop time of 0.524585 on 1 procs for 471 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 = -438.837976797 -438.838239219 -438.838239219 Force two-norm initial, final = 0.682668 1.35501e-07 Force max component initial, final = 0.544152 4.19534e-08 Final line search alpha, max atom move = 1 4.19534e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43611 | 0.43611 | 0.43611 | 0.0 | 83.13 Neigh | 0.04549 | 0.04549 | 0.04549 | 0.0 | 8.67 Comm | 0.010722 | 0.010722 | 0.010722 | 0.0 | 2.04 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.09 Other | | 0.0317 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1533502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533502 -438.90388 -438.90388 131.34617 383.76625 267.57781 -257.30554 -438.90388 0 1533600 -438.90435 -438.90435 0.95006966 5.9857685 -4.2319004 1.0963409 -438.90435 0 1533700 -438.90436 -438.90436 2.2603087 4.4424179 0.39108723 1.9474209 -438.90436 0 1533800 -438.90436 -438.90436 0.2833728 0.48158436 0.37851697 -0.009982949 -438.90436 0 1533900 -438.90436 -438.90436 0.0081662332 0.077952565 -0.10392473 0.050470864 -438.90436 0 1534000 -438.90436 -438.90436 0.0061571643 0.0050684642 0.0055987111 0.0078043175 -438.90436 0 1534100 -438.90436 -438.90436 0.00032545502 0.00041717738 0.00020010988 0.00035907779 -438.90436 0 1534200 -438.90436 -438.90436 1.7062264e-05 2.6689747e-05 2.5256578e-05 -7.5953424e-07 -438.90436 0 1534300 -438.90436 -438.90436 3.2725927e-08 4.7538537e-08 3.1174412e-08 1.9464833e-08 -438.90436 0 1534400 -438.90436 -438.90436 3.5156421e-08 3.7086584e-08 -7.478008e-09 7.5860689e-08 -438.90436 0 1534420 -438.90436 -438.90436 4.9394808e-08 4.3287582e-09 1.1133334e-07 3.2522329e-08 -438.90436 0 Loop time of 0.964473 on 1 procs for 918 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 = -438.903879284 -438.904356314 -438.904356314 Force two-norm initial, final = 0.661231 1.4591e-10 Force max component initial, final = 0.472713 1.37131e-10 Final line search alpha, max atom move = 1 1.37131e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76485 | 0.76485 | 0.76485 | 0.0 | 79.30 Neigh | 0.051477 | 0.051477 | 0.051477 | 0.0 | 5.34 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 3.22 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.116 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1534420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534420 -438.96594 -438.96594 -30.478472 151.75538 158.11145 -401.30224 -438.96594 0 1534500 -438.96702 -438.96702 3.9142932 3.0117281 1.156617 7.5745344 -438.96702 0 1534600 -438.96705 -438.96705 4.7203383 3.6835447 4.2287382 6.248732 -438.96705 0 1534700 -438.96705 -438.96705 0.11947256 0.28193796 0.064472628 0.012007084 -438.96705 0 1534800 -438.96705 -438.96705 0.0076142607 0.0048880417 0.0061248139 0.011829926 -438.96705 0 1534900 -438.96705 -438.96705 5.5972705e-05 -0.00059396865 0.00043910115 0.00032278562 -438.96705 0 1534996 -438.96705 -438.96705 7.9191023e-05 -0.00027763374 0.00040563192 0.0001095749 -438.96705 0 Loop time of 0.606971 on 1 procs for 576 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 = -438.965940102 -438.967051754 -438.967051754 Force two-norm initial, final = 0.575353 6.58664e-07 Force max component initial, final = 0.494348 4.99608e-07 Final line search alpha, max atom move = 1 4.99608e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44032 | 0.44032 | 0.44032 | 0.0 | 72.54 Neigh | 0.074469 | 0.074469 | 0.074469 | 0.0 | 12.27 Comm | 0.012952 | 0.012952 | 0.012952 | 0.0 | 2.13 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.07859 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8494 Ave neighs/atom = 73.2241 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 : 1534996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534996 -439.01416 -439.01416 -160.33672 12.991233 -3.0238119 -490.97757 -439.01416 0 1535000 -439.01452 -439.01452 28.138432 238.7533 207.21471 -361.55271 -439.01452 0 1535100 -439.01588 -439.01588 11.791559 19.584259 9.3207436 6.4696747 -439.01588 0 1535200 -439.01589 -439.01589 4.8246154 -5.4438432 3.8426563 16.075033 -439.01589 0 1535300 -439.01589 -439.01589 0.008022845 -0.0077872259 -0.031893111 0.063748872 -439.01589 0 1535400 -439.01589 -439.01589 0.010894525 -0.018861483 0.029698484 0.021846575 -439.01589 0 1535500 -439.01589 -439.01589 0.053357517 0.019046015 0.080014413 0.061012123 -439.01589 0 1535600 -439.01589 -439.01589 0.0090928677 0.0084624285 0.0090349923 0.0097811822 -439.01589 0 1535700 -439.01589 -439.01589 0.019308591 0.079659721 0.02939437 -0.051128318 -439.01589 0 1535800 -439.01589 -439.01589 0.0021224354 0.00093850864 0.0028384175 0.0025903801 -439.01589 0 1535900 -439.01589 -439.01589 0.00017354637 0.00050238863 6.3531451e-05 -4.5280975e-05 -439.01589 0 1536000 -439.01589 -439.01589 5.4424426e-06 3.9637964e-05 2.45952e-05 -4.7905836e-05 -439.01589 0 1536022 -439.01589 -439.01589 8.6053852e-06 -5.0491758e-06 -1.2612641e-06 3.2126595e-05 -439.01589 0 Loop time of 1.02633 on 1 procs for 1026 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 = -439.014162522 -439.015893308 -439.015893308 Force two-norm initial, final = 0.622315 6.61006e-08 Force max component initial, final = 0.604799 3.95803e-08 Final line search alpha, max atom move = 1 3.95803e-08 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8268 | 0.8268 | 0.8268 | 0.0 | 80.56 Neigh | 0.052091 | 0.052091 | 0.052091 | 0.0 | 5.08 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 2.09 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.03 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.10 Other | | 0.1247 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1536022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536022 -439.04298 -439.04298 -133.0621 158.95371 -129.12011 -429.01991 -439.04298 0 1536100 -439.04448 -439.04448 -34.151103 -49.281295 -8.4125018 -44.759512 -439.04448 0 1536200 -439.04453 -439.04453 0.42074483 0.51513245 0.13083417 0.61626785 -439.04453 0 1536300 -439.04453 -439.04453 -0.69062166 -1.679716 0.31554071 -0.70768966 -439.04453 0 1536400 -439.04454 -439.04454 -0.39703915 -0.57793185 -0.29420207 -0.31898352 -439.04454 0 1536500 -439.04454 -439.04454 0.13637136 0.16738802 0.17076847 0.070957588 -439.04454 0 1536600 -439.04454 -439.04454 0.1410251 0.15273051 0.12779966 0.14254512 -439.04454 0 1536700 -439.04454 -439.04454 0.039619432 0.0765773 0.032699755 0.0095812419 -439.04454 0 1536800 -439.04454 -439.04454 0.0043088664 0.0018779082 0.010657331 0.00039136034 -439.04454 0 1536886 -439.04454 -439.04454 -6.7563349e-05 -0.00028689877 -8.8338021e-05 0.00017254674 -439.04454 0 Loop time of 0.550921 on 1 procs for 864 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 = -439.042980226 -439.044535126 -439.044535126 Force two-norm initial, final = 0.599864 5.22255e-07 Force max component initial, final = 0.528414 3.53198e-07 Final line search alpha, max atom move = 1 3.53198e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4212 | 0.4212 | 0.4212 | 0.0 | 76.45 Neigh | 0.037021 | 0.037021 | 0.037021 | 0.0 | 6.72 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 3.50 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.17 Other | | 0.07233 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 120 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 : 1536886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536886 -439.04991 -439.04991 38.808299 518.58935 -180.47133 -221.69312 -439.04991 0 1536900 -439.05056 -439.05056 -17.738939 -32.458933 -0.71113569 -20.046749 -439.05056 0 1537000 -439.05071 -439.05071 -1.484458 -1.2391644 -2.3610318 -0.85317782 -439.05071 0 1537100 -439.05072 -439.05072 -2.0874339 -4.4274292 -0.58032545 -1.2545471 -439.05072 0 1537200 -439.05072 -439.05072 -0.098469561 0.071724477 -0.096736962 -0.2703962 -439.05072 0 1537300 -439.05072 -439.05072 0.023008412 -0.036700852 0.074381512 0.031344577 -439.05072 0 1537400 -439.05072 -439.05072 0.024749299 0.01412231 0.018634315 0.041491272 -439.05072 0 1537500 -439.05072 -439.05072 0.0013977923 0.00044689614 0.0031567 0.00058978088 -439.05072 0 1537600 -439.05072 -439.05072 2.0389924e-05 0.00021488352 0.00035447724 -0.00050819098 -439.05072 0 1537700 -439.05072 -439.05072 -4.6291964e-08 -7.8787262e-08 1.9763795e-08 -7.9852425e-08 -439.05072 0 1537800 -439.05072 -439.05072 3.7469393e-12 3.3389714e-08 -6.170647e-09 -2.7207827e-08 -439.05072 0 1537900 -439.05072 -439.05072 7.3713766e-09 1.5025387e-08 4.6823701e-09 2.4063726e-09 -439.05072 0 1537946 -439.05072 -439.05072 1.5503811e-09 2.6187616e-09 1.0811739e-09 9.512079e-10 -439.05072 0 Loop time of 1.02082 on 1 procs for 1060 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 = -439.049910588 -439.050717212 -439.050717212 Force two-norm initial, final = 0.732906 3.93164e-12 Force max component initial, final = 0.638655 3.22289e-12 Final line search alpha, max atom move = 1 3.22289e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81215 | 0.81215 | 0.81215 | 0.0 | 79.56 Neigh | 0.05286 | 0.05286 | 0.05286 | 0.0 | 5.18 Comm | 0.032758 | 0.032758 | 0.032758 | 0.0 | 3.21 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.10 Other | | 0.1218 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1537946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537946 -439.03735 -439.03735 178.75076 716.18827 -177.73356 -2.2024144 -439.03735 0 1538000 -439.03796 -439.03796 -11.994761 -5.34038 -18.59365 -12.050253 -439.03796 0 1538100 -439.03798 -439.03798 -1.3835162 5.0232048 -3.0997227 -6.0740307 -439.03798 0 1538200 -439.03799 -439.03799 -2.6398213 -1.2437296 -3.9017567 -2.7739775 -439.03799 0 1538300 -439.03799 -439.03799 -1.1008774 -0.2075565 -1.5257213 -1.5693543 -439.03799 0 1538400 -439.03799 -439.03799 -1.2447818 -0.90529958 -0.79967361 -2.0293723 -439.03799 0 1538500 -439.03799 -439.03799 0.0026158963 -0.037318992 -0.029125063 0.074291744 -439.03799 0 1538600 -439.03799 -439.03799 0.01795623 0.02274128 0.021446686 0.0096807245 -439.03799 0 1538653 -439.03799 -439.03799 0.00012889482 0.00017710804 0.00010818486 0.00010139158 -439.03799 0 Loop time of 0.634119 on 1 procs for 707 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.037348221 -439.037990818 -439.037990818 Force two-norm initial, final = 0.909706 1.79962e-06 Force max component initial, final = 0.881988 2.72241e-07 Final line search alpha, max atom move = 0.5 1.36121e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47263 | 0.47263 | 0.47263 | 0.0 | 74.53 Neigh | 0.076005 | 0.076005 | 0.076005 | 0.0 | 11.99 Comm | 0.015237 | 0.015237 | 0.015237 | 0.0 | 2.40 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.11 Other | | 0.0694 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1538653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538653 -439.02275 -439.02275 168.29886 562.32882 -150.40301 92.970778 -439.02275 0 1538700 -439.02325 -439.02325 0.19954032 -1.4142811 -1.1056608 3.1185629 -439.02325 0 1538800 -439.02327 -439.02327 -4.8426217 -2.7163259 -4.0340316 -7.7775078 -439.02327 0 1538900 -439.02327 -439.02327 -0.14110955 -0.10100182 -0.1633088 -0.15901804 -439.02327 0 1539000 -439.02327 -439.02327 -0.0046867823 0.0081349074 -0.013094429 -0.0091008255 -439.02327 0 1539100 -439.02327 -439.02327 -4.9583541e-06 4.8285921e-05 3.539633e-05 -9.8557313e-05 -439.02327 0 1539200 -439.02327 -439.02327 -1.5635268e-07 2.2607266e-07 -1.2656847e-06 5.7055402e-07 -439.02327 0 1539300 -439.02327 -439.02327 3.3310264e-08 4.909657e-08 2.4370816e-08 2.6463406e-08 -439.02327 0 1539337 -439.02327 -439.02327 -2.6452353e-08 -5.7189571e-08 3.5805067e-09 -2.5747993e-08 -439.02327 0 Loop time of 0.501344 on 1 procs for 684 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 = -439.02275212 -439.023269685 -439.023269685 Force two-norm initial, final = 0.727447 7.87778e-11 Force max component initial, final = 0.692601 7.04087e-11 Final line search alpha, max atom move = 1 7.04087e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40047 | 0.40047 | 0.40047 | 0.0 | 79.88 Neigh | 0.023388 | 0.023388 | 0.023388 | 0.0 | 4.66 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 2.97 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.14 Other | | 0.06173 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1539337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539337 -439.0222 -439.0222 -54.398261 -7.8146228 -148.38951 -6.9906516 -439.0222 0 1539400 -439.02243 -439.02243 -22.162723 -16.322201 -24.131955 -26.034012 -439.02243 0 1539500 -439.02244 -439.02244 -0.76485207 -1.5824746 1.237493 -1.9495745 -439.02244 0 1539600 -439.02245 -439.02245 3.8747783 2.5327602 4.1287044 4.9628704 -439.02245 0 1539700 -439.02245 -439.02245 0.4585786 0.0089271938 0.75177122 0.61503737 -439.02245 0 1539800 -439.02245 -439.02245 0.023814868 0.022647421 0.029858856 0.018938328 -439.02245 0 1539900 -439.02245 -439.02245 0.0028726242 0.0140192 -0.0067913349 0.0013900077 -439.02245 0 1540000 -439.02245 -439.02245 0.0037380348 0.0016197704 0.0012806294 0.0083137045 -439.02245 0 1540100 -439.02245 -439.02245 8.3863274e-08 9.740003e-08 2.950324e-08 1.2468655e-07 -439.02245 0 1540200 -439.02245 -439.02245 -3.1854254e-09 -1.2685609e-09 -3.1920631e-09 -5.0956522e-09 -439.02245 0 1540242 -439.02245 -439.02245 2.7789594e-10 2.1343384e-09 1.7534039e-09 -3.0540545e-09 -439.02245 0 Loop time of 0.555742 on 1 procs for 905 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 = -439.022201043 -439.022448478 -439.022448478 Force two-norm initial, final = 0.188105 6.17098e-12 Force max component initial, final = 0.182797 3.76201e-12 Final line search alpha, max atom move = 1 3.76201e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4158 | 0.4158 | 0.4158 | 0.0 | 74.82 Neigh | 0.052051 | 0.052051 | 0.052051 | 0.0 | 9.37 Comm | 0.030593 | 0.030593 | 0.030593 | 0.0 | 5.50 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.17 Other | | 0.05619 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1540242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540242 -439.02418 -439.02418 -267.58943 -571.80801 -154.42132 -76.538979 -439.02418 0 1540300 -439.02444 -439.02444 -7.2903712 -9.0106975 -5.7341123 -7.1263038 -439.02444 0 1540400 -439.02444 -439.02444 -0.4734444 0.71569857 -3.1922803 1.0562486 -439.02444 0 1540500 -439.02444 -439.02444 1.7066362 5.1367897 2.5136498 -2.5305309 -439.02444 0 1540600 -439.02444 -439.02444 -0.057644081 -0.22093848 0.21449636 -0.16649012 -439.02444 0 1540700 -439.02444 -439.02444 -0.0052106274 -0.0074419604 -0.00054771362 -0.0076422083 -439.02444 0 1540741 -439.02444 -439.02444 0.0087265543 -0.0012080059 0.0083230687 0.0190646 -439.02444 0 Loop time of 0.517939 on 1 procs for 499 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 = -439.024184351 -439.024443153 -439.024443153 Force two-norm initial, final = 0.736507 2.59723e-05 Force max component initial, final = 0.704391 2.34775e-05 Final line search alpha, max atom move = 1 2.34775e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3737 | 0.3737 | 0.3737 | 0.0 | 72.15 Neigh | 0.031765 | 0.031765 | 0.031765 | 0.0 | 6.13 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 5.16 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.09 Other | | 0.08514 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1540741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540741 -439.00411 -439.00411 -198.53424 -606.82191 -134.10228 145.32146 -439.00411 0 1540800 -439.00468 -439.00468 7.2384435 4.2325905 20.975111 -3.4923705 -439.00468 0 1540900 -439.00469 -439.00469 -2.2575447 -2.5058232 -2.8431419 -1.423669 -439.00469 0 1541000 -439.0047 -439.0047 2.5801448 2.0955987 3.7913246 1.853511 -439.0047 0 1541100 -439.0047 -439.0047 -0.058384956 -0.41820939 -0.056384718 0.29943924 -439.0047 0 1541200 -439.0047 -439.0047 -0.03723518 -0.17954759 -0.1594663 0.22730834 -439.0047 0 1541300 -439.0047 -439.0047 0.0085008384 -0.023504477 0.015831888 0.033175104 -439.0047 0 1541400 -439.0047 -439.0047 0.042655671 0.02868212 0.050179441 0.049105452 -439.0047 0 1541500 -439.0047 -439.0047 0.00050095793 0.0028935496 0.00069905073 -0.0020897266 -439.0047 0 1541600 -439.0047 -439.0047 0.0020160534 0.0019608142 0.0011767406 0.0029106052 -439.0047 0 1541700 -439.0047 -439.0047 9.5055258e-06 -7.5245605e-05 -7.2538347e-06 0.00011101602 -439.0047 0 1541800 -439.0047 -439.0047 -2.21179e-07 -3.1812696e-06 -1.068056e-05 1.3198293e-05 -439.0047 0 1541900 -439.0047 -439.0047 -1.1620837e-08 -1.2657916e-08 -9.5294332e-09 -1.2675161e-08 -439.0047 0 1541924 -439.0047 -439.0047 -9.4755875e-09 -1.2397562e-08 -7.5497053e-09 -8.4794951e-09 -439.0047 0 Loop time of 1.15635 on 1 procs for 1183 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 = -439.004107951 -439.004696162 -439.004696162 Force two-norm initial, final = 0.789633 2.14806e-11 Force max component initial, final = 0.747391 1.52759e-11 Final line search alpha, max atom move = 1 1.52759e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89388 | 0.89388 | 0.89388 | 0.0 | 77.30 Neigh | 0.06538 | 0.06538 | 0.06538 | 0.0 | 5.65 Comm | 0.054213 | 0.054213 | 0.054213 | 0.0 | 4.69 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.10 Other | | 0.1415 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1541924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541924 -438.95163 -438.95163 -16.701978 -385.95707 -100.37292 436.22405 -438.95163 0 1542000 -438.95303 -438.95303 -6.1913567 -12.079945 4.5712479 -11.065373 -438.95303 0 1542100 -438.95307 -438.95307 -1.7495825 -1.234599 -2.212434 -1.8017144 -438.95307 0 1542200 -438.95307 -438.95307 0.32756878 -0.11902265 0.51867367 0.58305532 -438.95307 0 1542300 -438.95307 -438.95307 2.5224073 2.1144272 3.0842395 2.3685552 -438.95307 0 1542400 -438.95307 -438.95307 0.027691061 0.067789929 0.022452488 -0.0071692342 -438.95307 0 1542500 -438.95307 -438.95307 0.0034931492 0.014871011 0.00058964989 -0.004981213 -438.95307 0 1542600 -438.95307 -438.95307 0.0022088135 0.0066638225 0.00077628762 -0.00081366947 -438.95307 0 1542700 -438.95307 -438.95307 1.0321526e-07 6.7096742e-08 -1.5689718e-07 3.9944622e-07 -438.95307 0 1542800 -438.95307 -438.95307 7.5742925e-08 1.1644352e-07 8.4799365e-08 2.5985891e-08 -438.95307 0 1542867 -438.95307 -438.95307 2.7808744e-09 3.3104604e-09 3.0961672e-09 1.9359954e-09 -438.95307 0 Loop time of 0.849855 on 1 procs for 943 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 = -438.951634425 -438.953073927 -438.953073927 Force two-norm initial, final = 0.741039 6.34714e-12 Force max component initial, final = 0.537209 4.07852e-12 Final line search alpha, max atom move = 1 4.07852e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62554 | 0.62554 | 0.62554 | 0.0 | 73.61 Neigh | 0.10094 | 0.10094 | 0.10094 | 0.0 | 11.88 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 4.55 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.08372 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1542867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542867 -438.87612 -438.87612 44.114167 -315.82599 -110.40128 558.56977 -438.87612 0 1542900 -438.87791 -438.87791 54.482379 -64.169967 119.24307 108.37403 -438.87791 0 1543000 -438.87804 -438.87804 5.8127058 5.4710013 7.2535478 4.7135682 -438.87804 0 1543100 -438.87807 -438.87807 -0.022530791 -0.040725307 0.52843308 -0.55530014 -438.87807 0 1543200 -438.87807 -438.87807 -0.017913818 -0.0078877642 -0.021203884 -0.024649807 -438.87807 0 1543300 -438.87807 -438.87807 -0.00056961447 0.0012039129 -0.0028789479 -3.3808353e-05 -438.87807 0 1543400 -438.87807 -438.87807 -0.00069498654 -0.00063800152 -0.00055048465 -0.00089647345 -438.87807 0 1543500 -438.87807 -438.87807 -1.606829e-06 2.9794302e-05 3.88744e-05 -7.3489188e-05 -438.87807 0 1543600 -438.87807 -438.87807 -5.1206453e-08 1.5656298e-08 -3.7855884e-08 -1.3141977e-07 -438.87807 0 1543700 -438.87807 -438.87807 1.0590494e-08 1.249576e-08 1.1262656e-08 8.013067e-09 -438.87807 0 1543800 -438.87807 -438.87807 -4.1192392e-09 -1.1310392e-08 3.3998228e-09 -4.4471487e-09 -438.87807 0 1543810 -438.87807 -438.87807 -7.4749434e-10 5.2451594e-10 -1.9593616e-09 -8.0763736e-10 -438.87807 0 Loop time of 0.654581 on 1 procs for 943 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 = -438.876124434 -438.878066663 -438.878066663 Force two-norm initial, final = 0.818619 3.53918e-12 Force max component initial, final = 0.687874 2.41307e-12 Final line search alpha, max atom move = 1 2.41307e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47247 | 0.47247 | 0.47247 | 0.0 | 72.18 Neigh | 0.081591 | 0.081591 | 0.081591 | 0.0 | 12.46 Comm | 0.036575 | 0.036575 | 0.036575 | 0.0 | 5.59 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.12 Other | | 0.06298 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 141 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 : 1543810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543810 -438.79436 -438.79436 -36.725659 -435.00649 -179.76735 504.59687 -438.79436 0 1543900 -438.79587 -438.79587 6.5199703 -4.5897305 15.645371 8.5042702 -438.79587 0 1544000 -438.79589 -438.79589 1.923414 1.0973729 1.9811654 2.6917037 -438.79589 0 1544100 -438.79589 -438.79589 1.449846 2.7427901 -0.34347868 1.9502267 -438.79589 0 1544200 -438.79589 -438.79589 -0.64214088 -0.73666045 -0.4570956 -0.7326666 -438.79589 0 1544300 -438.79589 -438.79589 -0.00062079747 0.0022588227 0.0032604529 -0.007381668 -438.79589 0 1544400 -438.79589 -438.79589 -2.3813765e-05 0.00012613159 -0.00030412305 0.00010655017 -438.79589 0 1544484 -438.79589 -438.79589 -5.0303082e-06 -8.5065314e-06 -2.5665339e-06 -4.0178591e-06 -438.79589 0 Loop time of 0.483338 on 1 procs for 674 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.794355985 -438.795891987 -438.795891987 Force two-norm initial, final = 0.861418 1.72152e-08 Force max component initial, final = 0.621433 1.04803e-08 Final line search alpha, max atom move = 1 1.04803e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34447 | 0.34447 | 0.34447 | 0.0 | 71.27 Neigh | 0.030471 | 0.030471 | 0.030471 | 0.0 | 6.30 Comm | 0.013606 | 0.013606 | 0.013606 | 0.0 | 2.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.12 Other | | 0.09409 | | | 19.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 117 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 : 1544484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544484 -438.7179 -438.7179 -68.94565 -470.17045 -192.07386 455.40736 -438.7179 0 1544500 -438.71884 -438.71884 -316.51077 -360.94596 -317.77934 -270.80702 -438.71884 0 1544600 -438.71905 -438.71905 -15.871688 -15.946114 -11.821887 -19.847064 -438.71905 0 1544700 -438.71906 -438.71906 -2.2286012 -2.5510828 -0.53109055 -3.6036304 -438.71906 0 1544800 -438.71906 -438.71906 -0.22203133 0.25073764 -0.37004055 -0.54679108 -438.71906 0 1544900 -438.71906 -438.71906 0.0019340538 0.023004494 0.0031009711 -0.020303304 -438.71906 0 1544904 -438.71906 -438.71906 -0.0048141985 -0.015445276 -0.019922886 0.020925567 -438.71906 0 Loop time of 0.437499 on 1 procs for 420 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 = -438.717903033 -438.719059318 -438.719059318 Force two-norm initial, final = 0.84876 5.43196e-05 Force max component initial, final = 0.579036 2.57603e-05 Final line search alpha, max atom move = 1 2.57603e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34515 | 0.34515 | 0.34515 | 0.0 | 78.89 Neigh | 0.039563 | 0.039563 | 0.039563 | 0.0 | 9.04 Comm | 0.0093949 | 0.0093949 | 0.0093949 | 0.0 | 2.15 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.08 Other | | 0.04295 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 119 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 : 1544904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544904 -438.65115 -438.65115 -22.014725 -382.03265 -137.78397 453.77245 -438.65115 0 1545000 -438.6522 -438.6522 2.497128 6.9319708 -5.0119823 5.5713957 -438.6522 0 1545100 -438.65222 -438.65222 -0.89706701 -0.93066917 0.010664926 -1.7711968 -438.65222 0 1545200 -438.65222 -438.65222 -0.082012546 -0.066908888 -0.61562957 0.43650082 -438.65222 0 1545300 -438.65222 -438.65222 0.039181935 0.051638634 0.047042222 0.018864949 -438.65222 0 1545400 -438.65222 -438.65222 -0.0059066254 -0.0063452793 -0.0058586079 -0.0055159889 -438.65222 0 1545448 -438.65222 -438.65222 -0.00020597715 -0.0022380129 -0.004294654 0.0059147354 -438.65222 0 Loop time of 0.629103 on 1 procs for 544 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.651150808 -438.652223631 -438.652223631 Force two-norm initial, final = 0.759693 9.4422e-06 Force max component initial, final = 0.558831 7.28174e-06 Final line search alpha, max atom move = 1 7.28174e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45806 | 0.45806 | 0.45806 | 0.0 | 72.81 Neigh | 0.030888 | 0.030888 | 0.030888 | 0.0 | 4.91 Comm | 0.051553 | 0.051553 | 0.051553 | 0.0 | 8.19 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.0879 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 106 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 : 1545448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545448 -438.59617 -438.59617 23.527588 -282.05818 -74.080706 426.72165 -438.59617 0 1545500 -438.59705 -438.59705 54.364145 82.094793 35.179163 45.81848 -438.59705 0 1545600 -438.59708 -438.59708 -2.3031108 -2.7942384 -0.53098374 -3.5841102 -438.59708 0 1545700 -438.59708 -438.59708 3.7570652 3.5930299 5.231906 2.4462596 -438.59708 0 1545800 -438.59708 -438.59708 0.011689943 0.051659009 -0.087447391 0.070858211 -438.59708 0 1545900 -438.59708 -438.59708 -0.0010694975 -0.0028371342 -0.00044113162 6.9773328e-05 -438.59708 0 1546000 -438.59708 -438.59708 -3.6655635e-05 -2.4965625e-05 -7.0060058e-05 -1.4941223e-05 -438.59708 0 1546100 -438.59708 -438.59708 -1.5832741e-06 -9.2724494e-07 -1.6799678e-06 -2.1426096e-06 -438.59708 0 1546200 -438.59708 -438.59708 -8.2877268e-08 -3.7476862e-08 -3.1960199e-08 -1.7919474e-07 -438.59708 0 1546245 -438.59708 -438.59708 -9.0148824e-09 -6.881051e-09 -8.0035175e-09 -1.2160079e-08 -438.59708 0 Loop time of 0.855944 on 1 procs for 797 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 = -438.596168209 -438.597082306 -438.597082306 Force two-norm initial, final = 0.646879 2.32723e-11 Force max component initial, final = 0.525523 1.4972e-11 Final line search alpha, max atom move = 1 1.4972e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67665 | 0.67665 | 0.67665 | 0.0 | 79.05 Neigh | 0.062001 | 0.062001 | 0.062001 | 0.0 | 7.24 Comm | 0.036257 | 0.036257 | 0.036257 | 0.0 | 4.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.01093 | 0.01093 | 0.01093 | 0.0 | 1.28 Other | | 0.06994 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1546245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546245 -438.55486 -438.55486 45.17332 -190.7681 -34.94447 361.23253 -438.55486 0 1546300 -438.55548 -438.55548 -18.890819 -31.25433 -27.00624 1.5881117 -438.55548 0 1546400 -438.55551 -438.55551 2.7164069 -1.132178 9.5105898 -0.22919108 -438.55551 0 1546500 -438.55551 -438.55551 -0.38114099 -0.93835643 -0.22148173 0.016415194 -438.55551 0 1546600 -438.55551 -438.55551 -0.26869508 -0.10354507 -0.55139278 -0.15114738 -438.55551 0 1546700 -438.55551 -438.55551 0.025545111 0.035134747 0.02389941 0.017601175 -438.55551 0 1546800 -438.55551 -438.55551 0.0031554967 -0.0039671417 0.0079857504 0.0054478814 -438.55551 0 1546900 -438.55551 -438.55551 0.012524513 0.0068557174 0.027736842 0.0029809787 -438.55551 0 1547000 -438.55551 -438.55551 0.0021296588 0.0023593052 0.0019791669 0.0020505044 -438.55551 0 1547100 -438.55551 -438.55551 1.663903e-06 9.7254877e-06 2.3929235e-06 -7.1267021e-06 -438.55551 0 1547200 -438.55551 -438.55551 -1.1609069e-08 -2.1023504e-08 -9.5051471e-09 -4.2985575e-09 -438.55551 0 1547300 -438.55551 -438.55551 -8.1387593e-10 -1.4886946e-09 -1.7920803e-10 -7.7372517e-10 -438.55551 0 1547308 -438.55551 -438.55551 1.3590916e-11 -6.8683181e-09 2.0615744e-10 6.7029335e-09 -438.55551 0 Loop time of 1.10004 on 1 procs for 1063 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 = -438.554860038 -438.555509337 -438.555509337 Force two-norm initial, final = 0.514583 1.18666e-11 Force max component initial, final = 0.444887 8.46078e-12 Final line search alpha, max atom move = 1 8.46078e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80935 | 0.80935 | 0.80935 | 0.0 | 73.57 Neigh | 0.079988 | 0.079988 | 0.079988 | 0.0 | 7.27 Comm | 0.070949 | 0.070949 | 0.070949 | 0.0 | 6.45 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.10 Other | | 0.1385 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1547308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547308 -438.52797 -438.52797 34.408047 -121.82106 -24.071738 249.11694 -438.52797 0 1547400 -438.5283 -438.5283 -19.849616 -21.723231 5.4880245 -43.313642 -438.5283 0 1547500 -438.5283 -438.5283 -3.3667407 -3.2788483 -5.7353494 -1.0860244 -438.5283 0 1547600 -438.5283 -438.5283 0.53941231 0.027045998 1.1295998 0.46159117 -438.5283 0 1547700 -438.5283 -438.5283 0.11204692 0.2855055 -0.13259127 0.18322654 -438.5283 0 1547800 -438.5283 -438.5283 0.10964914 0.1814152 0.18493589 -0.037403675 -438.5283 0 1547877 -438.5283 -438.5283 -0.041635118 -0.024673888 -0.077669804 -0.022561663 -438.5283 0 Loop time of 0.617748 on 1 procs for 569 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 = -438.52797418 -438.528302232 -438.528302232 Force two-norm initial, final = 0.350122 0.000118229 Force max component initial, final = 0.306822 9.56637e-05 Final line search alpha, max atom move = 1 9.56637e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47908 | 0.47908 | 0.47908 | 0.0 | 77.55 Neigh | 0.050841 | 0.050841 | 0.050841 | 0.0 | 8.23 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 2.03 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.0746 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1547877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547877 -438.51505 -438.51505 12.498553 -63.43394 -16.732104 117.6617 -438.51505 0 1547900 -438.51513 -438.51513 3.9367278 3.4199462 0.83845752 7.5517797 -438.51513 0 1548000 -438.51514 -438.51514 0.10398646 1.5777765 -1.0734909 -0.19232619 -438.51514 0 1548100 -438.51514 -438.51514 -0.055333341 -0.0081446406 0.17522246 -0.33307784 -438.51514 0 1548200 -438.51514 -438.51514 -0.21303579 -0.10110146 -0.19859063 -0.33941529 -438.51514 0 1548300 -438.51514 -438.51514 0.00024304789 -0.018865822 0.0046441791 0.014950786 -438.51514 0 1548400 -438.51514 -438.51514 -0.0075928743 0.017690302 0.014144691 -0.054613616 -438.51514 0 1548500 -438.51514 -438.51514 0.0017075277 0.0030183985 0.013924765 -0.011820581 -438.51514 0 1548600 -438.51514 -438.51514 -0.0011033641 0.016233848 0.012011521 -0.031555461 -438.51514 0 1548700 -438.51514 -438.51514 -2.7388344e-05 -2.1921017e-05 -0.00018059752 0.0001203535 -438.51514 0 1548800 -438.51514 -438.51514 -1.5638349e-07 -1.1174898e-07 -1.4899245e-07 -2.0840902e-07 -438.51514 0 1548900 -438.51514 -438.51514 -4.4585098e-08 -7.1553443e-08 -3.9659696e-08 -2.2542154e-08 -438.51514 0 1548951 -438.51514 -438.51514 -9.0411996e-09 -4.364802e-09 -2.2245119e-08 -5.1367778e-10 -438.51514 0 Loop time of 1.11225 on 1 procs for 1074 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.515051819 -438.515139406 -438.515139406 Force two-norm initial, final = 0.169932 3.17137e-11 Force max component initial, final = 0.144921 2.73992e-11 Final line search alpha, max atom move = 1 2.73992e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90305 | 0.90305 | 0.90305 | 0.0 | 81.19 Neigh | 0.010406 | 0.010406 | 0.010406 | 0.0 | 0.94 Comm | 0.05381 | 0.05381 | 0.05381 | 0.0 | 4.84 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.10 Other | | 0.1437 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1548951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548951 -438.51562 -438.51562 -0.23275377 2.5961999 0.69096154 -3.9854227 -438.51562 0 1549000 -438.51564 -438.51564 -0.80789644 0.26039783 -1.4710601 -1.2130271 -438.51564 0 1549100 -438.51564 -438.51564 0.23671927 -0.42603503 0.16409705 0.9720958 -438.51564 0 1549200 -438.51564 -438.51564 0.39915353 0.17710513 0.44724955 0.5731059 -438.51564 0 1549300 -438.51564 -438.51564 0.001767013 0.023223913 -0.0015017737 -0.016421101 -438.51564 0 1549400 -438.51564 -438.51564 -0.0014406875 -0.0013481816 -0.0015096113 -0.0014642697 -438.51564 0 1549449 -438.51564 -438.51564 -1.8182493e-05 -1.7888329e-05 -1.4712426e-05 -2.1946723e-05 -438.51564 0 Loop time of 0.454428 on 1 procs for 498 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.515620223 -438.515639838 -438.515639838 Force two-norm initial, final = 0.0184778 6.79538e-08 Force max component initial, final = 0.00651692 2.70317e-08 Final line search alpha, max atom move = 1 2.70317e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38047 | 0.38047 | 0.38047 | 0.0 | 83.73 Neigh | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 0.53 Comm | 0.0088253 | 0.0088253 | 0.0088253 | 0.0 | 1.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.06215 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1549449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549449 -438.52972 -438.52972 -12.347541 68.332936 18.212206 -123.58777 -438.52972 0 1549500 -438.52981 -438.52981 -8.257933 -16.037148 5.2176239 -13.954275 -438.52981 0 1549600 -438.52981 -438.52981 -0.2649326 1.2934753 -0.048439213 -2.0398339 -438.52981 0 1549700 -438.52981 -438.52981 0.3022312 -0.28462949 -0.073803943 1.265127 -438.52981 0 1549800 -438.52981 -438.52981 0.48938572 0.70867632 0.23679982 0.52268103 -438.52981 0 1549900 -438.52981 -438.52981 0.070304437 -0.019405337 0.11240062 0.11791802 -438.52981 0 1550000 -438.52981 -438.52981 0.0048878773 -0.018535041 0.002920937 0.030277736 -438.52981 0 1550100 -438.52981 -438.52981 0.0081307845 6.9285056e-06 0.018447705 0.0059377202 -438.52981 0 1550200 -438.52981 -438.52981 -0.0035307452 -0.0033745578 -0.0034219971 -0.0037956807 -438.52981 0 1550245 -438.52981 -438.52981 0.0002755192 0.0005127476 -3.6642099e-06 0.00031747422 -438.52981 0 Loop time of 0.799241 on 1 procs for 796 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 = -438.529717405 -438.529813752 -438.529813752 Force two-norm initial, final = 0.179357 7.45488e-07 Force max component initial, final = 0.152222 6.31501e-07 Final line search alpha, max atom move = 1 6.31501e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63054 | 0.63054 | 0.63054 | 0.0 | 78.89 Neigh | 0.049411 | 0.049411 | 0.049411 | 0.0 | 6.18 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 3.18 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.10 Other | | 0.09293 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1550245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550245 -438.55774 -438.55774 -31.258123 126.7867 26.936522 -247.49759 -438.55774 0 1550300 -438.55806 -438.55806 -15.721447 -31.359034 -11.757462 -4.0478456 -438.55806 0 1550400 -438.55807 -438.55807 -1.2711315 -0.63807353 -2.2120606 -0.96326052 -438.55807 0 1550500 -438.55807 -438.55807 0.5237634 0.2513712 0.62819424 0.69172476 -438.55807 0 1550600 -438.55808 -438.55808 -0.030036477 0.022776744 0.078763244 -0.19164942 -438.55808 0 1550700 -438.55808 -438.55808 -0.02762411 -0.027822517 -0.011387971 -0.043661842 -438.55808 0 1550800 -438.55808 -438.55808 -0.0033014441 -0.0051076925 0.0082223983 -0.013019038 -438.55808 0 1550900 -438.55808 -438.55808 -0.0028672816 -0.0091811372 0.0074660707 -0.0068867783 -438.55808 0 1551000 -438.55808 -438.55808 -0.00026119028 -0.00026080037 -0.00035019658 -0.00017257388 -438.55808 0 1551038 -438.55808 -438.55808 4.8200391e-06 4.9899325e-06 4.3642346e-06 5.1059501e-06 -438.55808 0 Loop time of 0.653106 on 1 procs for 793 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 = -438.557738619 -438.558075281 -438.558075281 Force two-norm initial, final = 0.351062 1.03658e-08 Force max component initial, final = 0.304837 6.28957e-09 Final line search alpha, max atom move = 1 6.28957e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51896 | 0.51896 | 0.51896 | 0.0 | 79.46 Neigh | 0.030231 | 0.030231 | 0.030231 | 0.0 | 4.63 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 3.59 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.07965 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1551038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551038 -438.60006 -438.60006 -37.973564 195.54975 39.417073 -348.88751 -438.60006 0 1551100 -438.60068 -438.60068 -1.6240643 -0.47668494 -1.4943679 -2.90114 -438.60068 0 1551200 -438.6007 -438.6007 -0.95386616 -1.9842388 -0.58347724 -0.2938824 -438.6007 0 1551300 -438.6007 -438.6007 0.54589254 0.29877372 1.4265979 -0.087694042 -438.6007 0 1551400 -438.6007 -438.6007 -0.06879539 -0.14434424 -0.0060540114 -0.055987919 -438.6007 0 1551500 -438.6007 -438.6007 0.15397971 0.32199752 0.11575443 0.024187182 -438.6007 0 1551600 -438.6007 -438.6007 -0.059263848 -0.11765371 -0.094449848 0.034312016 -438.6007 0 1551700 -438.6007 -438.6007 -0.0026402278 -0.0013702914 -0.0025442569 -0.0040061351 -438.6007 0 1551800 -438.6007 -438.6007 7.7606199e-05 -0.0014790687 0.0018968022 -0.00018491484 -438.6007 0 1551900 -438.6007 -438.6007 2.6166164e-05 2.7685765e-05 1.5914035e-05 3.4898691e-05 -438.6007 0 1552000 -438.6007 -438.6007 2.3926822e-08 2.7044021e-09 4.9098671e-08 1.9977394e-08 -438.6007 0 1552100 -438.6007 -438.6007 2.1729163e-08 -3.3910367e-08 4.2531579e-08 5.6566276e-08 -438.6007 0 1552142 -438.6007 -438.6007 -2.8842996e-08 -3.6529758e-08 -1.0447893e-08 -3.9551337e-08 -438.6007 0 Loop time of 0.572105 on 1 procs for 1104 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 = -438.600060069 -438.600702064 -438.600702064 Force two-norm initial, final = 0.50389 6.80007e-11 Force max component initial, final = 0.429701 4.87209e-11 Final line search alpha, max atom move = 1 4.87209e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46331 | 0.46331 | 0.46331 | 0.0 | 80.98 Neigh | 0.027276 | 0.027276 | 0.027276 | 0.0 | 4.77 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 3.37 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.04 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.17 Other | | 0.06108 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 74 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 : 1552142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552142 -438.65591 -438.65591 -12.46272 286.21048 79.820549 -403.41919 -438.65591 0 1552200 -438.65676 -438.65676 -70.88975 -77.361098 -12.031732 -123.27642 -438.65676 0 1552300 -438.65679 -438.65679 -9.4379695 -8.7492651 -8.7771622 -10.787481 -438.65679 0 1552400 -438.65679 -438.65679 -2.916411 -1.6307911 -2.9280965 -4.1903455 -438.65679 0 1552500 -438.65679 -438.65679 -0.0055902338 -0.12105402 0.021630138 0.08265318 -438.65679 0 1552600 -438.65679 -438.65679 0.039247186 0.049398695 0.026965976 0.041376887 -438.65679 0 1552668 -438.65679 -438.65679 0.025128989 0.025240549 0.032016571 0.018129846 -438.65679 0 Loop time of 0.358322 on 1 procs for 526 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.655911785 -438.656790283 -438.656790283 Force two-norm initial, final = 0.626281 5.50878e-05 Force max component initial, final = 0.496841 3.94299e-05 Final line search alpha, max atom move = 1 3.94299e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29842 | 0.29842 | 0.29842 | 0.0 | 83.28 Neigh | 0.022578 | 0.022578 | 0.022578 | 0.0 | 6.30 Comm | 0.0099616 | 0.0099616 | 0.0099616 | 0.0 | 2.78 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.12 Other | | 0.02687 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 104 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 : 1552668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552668 -438.72344 -438.72344 39.298921 389.3432 144.85847 -416.30491 -438.72344 0 1552700 -438.72436 -438.72436 -18.973638 -6.8552186 -26.997123 -23.068573 -438.72436 0 1552800 -438.72442 -438.72442 -1.3040004 -3.7271944 -4.0816064 3.8967995 -438.72442 0 1552900 -438.72443 -438.72443 -0.09930141 0.00027047391 0.065901452 -0.36407615 -438.72443 0 1553000 -438.72443 -438.72443 -0.52677297 -0.26451985 -0.29788286 -1.0179162 -438.72443 0 1553100 -438.72443 -438.72443 -0.0089984844 -0.013138008 -0.0014908419 -0.012366604 -438.72443 0 1553200 -438.72443 -438.72443 6.0896628e-05 0.00074693384 -0.00040903967 -0.00015520429 -438.72443 0 1553300 -438.72443 -438.72443 0.00060839636 0.00035146322 0.00072532615 0.00074839971 -438.72443 0 1553400 -438.72443 -438.72443 -1.0295136e-05 -1.5467851e-05 -4.695707e-06 -1.072185e-05 -438.72443 0 1553500 -438.72443 -438.72443 1.0808311e-08 3.9723606e-08 4.3922382e-08 -5.1221055e-08 -438.72443 0 1553587 -438.72443 -438.72443 -4.2782484e-09 -2.1359576e-09 -7.3683831e-09 -3.3304046e-09 -438.72443 0 Loop time of 0.799498 on 1 procs for 919 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 = -438.723438252 -438.724426195 -438.724426195 Force two-norm initial, final = 0.732411 2.76254e-11 Force max component initial, final = 0.512693 9.07433e-12 Final line search alpha, max atom move = 1 9.07433e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65494 | 0.65494 | 0.65494 | 0.0 | 81.92 Neigh | 0.036356 | 0.036356 | 0.036356 | 0.0 | 4.55 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 2.16 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.08991 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1553587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553587 -438.8008 -438.8008 78.201718 461.19522 190.87735 -417.46741 -438.8008 0 1553600 -438.80155 -438.80155 -67.396657 -125.04825 -95.471221 18.329497 -438.80155 0 1553700 -438.80183 -438.80183 4.27977 3.2340294 2.7003124 6.9049681 -438.80183 0 1553800 -438.80185 -438.80185 0.14498135 1.9320629 -0.048936552 -1.4481823 -438.80185 0 1553900 -438.80185 -438.80185 0.031256181 0.45678166 -0.086937727 -0.27607539 -438.80185 0 1554000 -438.80185 -438.80185 0.16593145 0.14959664 0.17770136 0.17049634 -438.80185 0 1554027 -438.80185 -438.80185 0.0024546794 0.030891928 -0.0018874366 -0.021640453 -438.80185 0 Loop time of 0.242931 on 1 procs for 440 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 = -438.800797371 -438.801852603 -438.801852603 Force two-norm initial, final = 0.808667 5.17604e-05 Force max component initial, final = 0.567974 3.80302e-05 Final line search alpha, max atom move = 1 3.80302e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17155 | 0.17155 | 0.17155 | 0.0 | 70.62 Neigh | 0.033501 | 0.033501 | 0.033501 | 0.0 | 13.79 Comm | 0.010746 | 0.010746 | 0.010746 | 0.0 | 4.42 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.04 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.15 Other | | 0.02669 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 130 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 : 1554027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554027 -438.88249 -438.88249 28.973964 392.4621 164.7741 -470.3143 -438.88249 0 1554100 -438.88386 -438.88386 17.142868 15.387942 13.981316 22.059344 -438.88386 0 1554200 -438.88389 -438.88389 1.4058274 -0.010853511 3.1544463 1.0738895 -438.88389 0 1554300 -438.88389 -438.88389 0.039855986 0.060522208 0.53713066 -0.47808491 -438.88389 0 1554400 -438.88389 -438.88389 -0.018839307 -0.39968751 0.064933515 0.27823607 -438.88389 0 1554500 -438.88389 -438.88389 0.022349758 0.029164176 -0.00048794273 0.038373042 -438.88389 0 1554600 -438.88389 -438.88389 0.0073410871 -0.019865065 0.035076678 0.0068116487 -438.88389 0 1554661 -438.88389 -438.88389 -0.0032508485 -0.0053557481 -0.0016233663 -0.002773431 -438.88389 0 Loop time of 0.48228 on 1 procs for 634 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.882487371 -438.8838926 -438.8838926 Force two-norm initial, final = 0.791885 8.94472e-06 Force max component initial, final = 0.579217 6.5934e-06 Final line search alpha, max atom move = 1 6.5934e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34074 | 0.34074 | 0.34074 | 0.0 | 70.65 Neigh | 0.065402 | 0.065402 | 0.065402 | 0.0 | 13.56 Comm | 0.033739 | 0.033739 | 0.033739 | 0.0 | 7.00 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.04177 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1554661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554661 -438.95567 -438.95567 -54.491201 268.70965 95.832953 -528.01621 -438.95567 0 1554700 -438.95731 -438.95731 8.6048271 16.716511 15.577773 -6.479803 -438.95731 0 1554800 -438.95744 -438.95744 0.62202577 -0.013977024 0.91201217 0.96804215 -438.95744 0 1554900 -438.95745 -438.95745 0.11956651 0.38353265 -0.22930247 0.20446936 -438.95745 0 1555000 -438.95745 -438.95745 -0.034212937 -0.095021287 -0.065597097 0.057979574 -438.95745 0 1555100 -438.95745 -438.95745 -0.00047668293 -0.019820749 0.0093610448 0.0090296557 -438.95745 0 1555200 -438.95745 -438.95745 -0.0074896681 0.019020537 -0.02646354 -0.015026002 -438.95745 0 1555300 -438.95745 -438.95745 0.0028730412 0.00081532263 0.0043775299 0.0034262712 -438.95745 0 1555400 -438.95745 -438.95745 -0.00064395829 -0.00059176511 -0.00071256524 -0.00062754453 -438.95745 0 1555500 -438.95745 -438.95745 2.2820734e-07 2.1488788e-07 2.4757499e-07 2.2215914e-07 -438.95745 0 1555577 -438.95745 -438.95745 -4.1818336e-09 -3.5892308e-09 -3.4381993e-09 -5.5180709e-09 -438.95745 0 Loop time of 0.416718 on 1 procs for 916 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 = -438.955670286 -438.957449911 -438.957449911 Force two-norm initial, final = 0.75404 9.93224e-12 Force max component initial, final = 0.650281 6.79817e-12 Final line search alpha, max atom move = 1 6.79817e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31508 | 0.31508 | 0.31508 | 0.0 | 75.61 Neigh | 0.031614 | 0.031614 | 0.031614 | 0.0 | 7.59 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 4.35 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.19 Other | | 0.05093 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 132 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 : 1555577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555577 -439.00551 -439.00551 25.012271 381.79155 103.74501 -410.49975 -439.00551 0 1555600 -439.00664 -439.00664 -77.269108 -35.889859 -216.09857 20.181102 -439.00664 0 1555700 -439.00677 -439.00677 -5.4083629 -3.338867 -6.6723211 -6.2139005 -439.00677 0 1555800 -439.00677 -439.00677 -0.46814035 -0.39051423 -0.735844 -0.27806283 -439.00677 0 1555900 -439.00677 -439.00677 -0.79912749 -0.59911642 -0.4971825 -1.3010835 -439.00677 0 1556000 -439.00677 -439.00677 0.2104786 0.21392004 0.35836726 0.0591485 -439.00677 0 1556100 -439.00677 -439.00677 0.15755025 0.067841247 0.33103531 0.073774193 -439.00677 0 1556200 -439.00677 -439.00677 0.11823673 -0.019418858 0.1634192 0.21070986 -439.00677 0 1556300 -439.00677 -439.00677 0.013817089 -0.031284465 0.059902851 0.01283288 -439.00677 0 1556400 -439.00677 -439.00677 0.00016377645 6.2543499e-05 6.0633247e-05 0.00036815261 -439.00677 0 1556500 -439.00677 -439.00677 7.5229637e-08 2.9593862e-07 -1.9002516e-08 -5.124719e-08 -439.00677 0 1556600 -439.00677 -439.00677 1.4156188e-09 1.5801902e-09 -2.8264889e-09 5.4931549e-09 -439.00677 0 1556655 -439.00677 -439.00677 -8.814564e-09 -9.7251657e-09 -7.5073763e-09 -9.2111499e-09 -439.00677 0 Loop time of 0.564156 on 1 procs for 1078 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 = -439.005508463 -439.006774102 -439.006774102 Force two-norm initial, final = 0.712243 2.04229e-11 Force max component initial, final = 0.505534 1.19716e-11 Final line search alpha, max atom move = 1 1.19716e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43678 | 0.43678 | 0.43678 | 0.0 | 77.42 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 4.36 Comm | 0.019893 | 0.019893 | 0.019893 | 0.0 | 3.53 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.17 Other | | 0.08173 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1556655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556655 -439.02408 -439.02408 190.92658 608.07422 140.70613 -176.00062 -439.02408 0 1556700 -439.02456 -439.02456 0.54839586 1.4912836 0.36901263 -0.21510862 -439.02456 0 1556800 -439.02458 -439.02458 5.517304 3.5726384 6.9989618 5.9803119 -439.02458 0 1556900 -439.02459 -439.02459 -1.0342242 -0.69169501 -1.1517402 -1.2592374 -439.02459 0 1557000 -439.02459 -439.02459 -0.33123448 -0.22227198 -0.50383274 -0.26759873 -439.02459 0 1557100 -439.02459 -439.02459 0.086573296 0.059630196 0.032769256 0.16732044 -439.02459 0 1557200 -439.02459 -439.02459 0.069241291 0.054176315 0.18553763 -0.031990069 -439.02459 0 1557300 -439.02459 -439.02459 0.26716649 0.52608517 0.17208051 0.1033338 -439.02459 0 1557400 -439.02459 -439.02459 0.015977664 0.022187633 0.020936773 0.0048085845 -439.02459 0 1557435 -439.02459 -439.02459 -0.036595413 -0.025558067 -0.035888856 -0.048339317 -439.02459 0 Loop time of 0.419496 on 1 procs for 780 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 = -439.024081464 -439.02458718 -439.02458718 Force two-norm initial, final = 0.800619 8.17903e-05 Force max component initial, final = 0.748857 5.95565e-05 Final line search alpha, max atom move = 1 5.95565e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33851 | 0.33851 | 0.33851 | 0.0 | 80.69 Neigh | 0.016606 | 0.016606 | 0.016606 | 0.0 | 3.96 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 3.64 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.19 Other | | 0.04814 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1557435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557435 -439.02238 -439.02238 206.85995 510.6935 144.7657 -34.879336 -439.02238 0 1557500 -439.02253 -439.02253 -0.63808784 -0.60255686 -0.61402108 -0.69768557 -439.02253 0 1557600 -439.02253 -439.02253 0.43148484 0.84666273 0.53909799 -0.091306207 -439.02253 0 1557700 -439.02253 -439.02253 0.10297545 0.13511316 0.10289098 0.070922204 -439.02253 0 1557800 -439.02253 -439.02253 0.0013913527 0.0069289055 0.003446654 -0.0062015013 -439.02253 0 1557900 -439.02253 -439.02253 0.00012492749 0.00011639855 0.00018391177 7.4472147e-05 -439.02253 0 1557938 -439.02253 -439.02253 -8.5500226e-08 -2.3915644e-06 1.4515323e-06 6.8353145e-07 -439.02253 0 Loop time of 0.461948 on 1 procs for 503 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 = -439.022380633 -439.022528006 -439.022528006 Force two-norm initial, final = 0.655352 3.90338e-09 Force max component initial, final = 0.629004 2.94476e-09 Final line search alpha, max atom move = 1 2.94476e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38171 | 0.38171 | 0.38171 | 0.0 | 82.63 Neigh | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.41 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 4.17 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.05855 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1557938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557938 -439.02511 -439.02511 -9.8539678 -62.743092 143.23939 -110.0582 -439.02511 0 1558000 -439.02546 -439.02546 -7.1280263 -2.2729621 -3.9809894 -15.130127 -439.02546 0 1558100 -439.02549 -439.02549 -0.67448536 -1.1646531 -1.7404377 0.88163472 -439.02549 0 1558200 -439.0255 -439.0255 0.4485618 2.1760765 -1.4691545 0.63876345 -439.0255 0 1558300 -439.0255 -439.0255 -0.72097657 -0.70916196 -0.7309644 -0.72280336 -439.0255 0 1558400 -439.0255 -439.0255 0.37870581 -0.032059039 0.34730105 0.82087541 -439.0255 0 1558500 -439.0255 -439.0255 0.086581483 0.019571946 0.1721501 0.0680224 -439.0255 0 1558600 -439.0255 -439.0255 0.39616423 0.77476438 0.45922369 -0.045495365 -439.0255 0 1558700 -439.0255 -439.0255 -0.11923405 -0.083132969 -0.12698357 -0.14758562 -439.0255 0 1558800 -439.0255 -439.0255 -0.007762762 -0.006409518 -0.0064670742 -0.010411694 -439.0255 0 1558900 -439.0255 -439.0255 -0.016456964 -0.013078311 -0.010503387 -0.025789194 -439.0255 0 1559000 -439.0255 -439.0255 0.21818967 0.17195174 0.22331673 0.25930055 -439.0255 0 1559100 -439.0255 -439.0255 8.2441234e-05 -0.00029588371 0.00010700658 0.00043620084 -439.0255 0 1559200 -439.0255 -439.0255 1.9124199e-05 4.8798184e-05 -0.00010826665 0.00011684106 -439.0255 0 1559300 -439.0255 -439.0255 3.9405987e-07 6.3107556e-07 4.963053e-07 5.4798759e-08 -439.0255 0 1559328 -439.0255 -439.0255 1.5863538e-06 2.7564904e-06 1.5951506e-06 4.0742034e-07 -439.0255 0 Loop time of 0.664269 on 1 procs for 1390 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 = -439.025109134 -439.025503427 -439.025503427 Force two-norm initial, final = 0.239843 3.97728e-09 Force max component initial, final = 0.176448 3.39565e-09 Final line search alpha, max atom move = 1 3.39565e-09 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52257 | 0.52257 | 0.52257 | 0.0 | 78.67 Neigh | 0.029924 | 0.029924 | 0.029924 | 0.0 | 4.50 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 4.00 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.04 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.20 Other | | 0.08355 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1559328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559328 -439.04136 -439.04136 -223.55453 -625.57258 151.28106 -196.37207 -439.04136 0 1559400 -439.04203 -439.04203 -18.882374 -32.518353 -38.124087 13.995318 -439.04203 0 1559500 -439.04206 -439.04206 3.4150223 7.548184 -0.39204736 3.0889302 -439.04206 0 1559600 -439.04206 -439.04206 0.71631177 0.77052763 0.53745531 0.84095236 -439.04206 0 1559700 -439.04206 -439.04206 -0.037351394 -0.026914054 -0.046553501 -0.038586627 -439.04206 0 1559712 -439.04206 -439.04206 -0.0068098049 -0.0059684658 -0.008939687 -0.005521262 -439.04206 0 Loop time of 0.187242 on 1 procs for 384 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 = -439.041359962 -439.042063731 -439.042063731 Force two-norm initial, final = 0.830829 2.61837e-05 Force max component initial, final = 0.770573 1.10052e-05 Final line search alpha, max atom move = 1 1.10052e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1333 | 0.1333 | 0.1333 | 0.0 | 71.19 Neigh | 0.025284 | 0.025284 | 0.025284 | 0.0 | 13.50 Comm | 0.0082374 | 0.0082374 | 0.0082374 | 0.0 | 4.40 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.04 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.15 Other | | 0.02007 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1559712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559712 -439.05363 -439.05363 -200.94615 -737.48021 188.08544 -53.443682 -439.05363 0 1559800 -439.05443 -439.05443 2.306842 8.2070266 -1.9082228 0.62172224 -439.05443 0 1559900 -439.05445 -439.05445 0.97980112 1.4863964 6.4031363 -4.9501293 -439.05445 0 1560000 -439.05445 -439.05445 -0.39486075 -0.73397397 1.7005099 -2.1511182 -439.05445 0 1560100 -439.05445 -439.05445 0.17944229 0.23854074 0.23134748 0.068438645 -439.05445 0 1560200 -439.05445 -439.05445 -0.00036710971 -2.1399711e-05 -0.00049304787 -0.00058688155 -439.05445 0 1560300 -439.05445 -439.05445 4.0219617e-06 3.7437341e-05 -5.5463816e-05 3.009236e-05 -439.05445 0 1560400 -439.05445 -439.05445 1.0507817e-07 1.1184425e-07 1.4992823e-07 5.3462018e-08 -439.05445 0 1560476 -439.05445 -439.05445 -3.4479401e-10 3.064508e-10 7.333239e-10 -2.0741567e-09 -439.05445 0 Loop time of 0.509383 on 1 procs for 764 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.053629216 -439.054453224 -439.054453224 Force two-norm initial, final = 0.94183 6.17772e-12 Force max component initial, final = 0.908242 2.55382e-12 Final line search alpha, max atom move = 1 2.55382e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35273 | 0.35273 | 0.35273 | 0.0 | 69.25 Neigh | 0.082396 | 0.082396 | 0.082396 | 0.0 | 16.18 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 3.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.14 Other | | 0.05761 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 125 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 : 1560476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560476 -439.04509 -439.04509 2.0410434 -478.56979 217.4746 267.21832 -439.04509 0 1560500 -439.0461 -439.0461 -12.757153 -1.426237 -33.577176 -3.2680451 -439.0461 0 1560600 -439.04622 -439.04622 -3.514449 -13.713405 3.3478904 -0.17783216 -439.04622 0 1560700 -439.04623 -439.04623 1.5013631 2.4476278 1.643463 0.41299852 -439.04623 0 1560800 -439.04623 -439.04623 0.023762356 -0.5361867 0.39410116 0.21337261 -439.04623 0 1560900 -439.04623 -439.04623 0.041975681 0.18686443 -0.032389199 -0.028548193 -439.04623 0 1561000 -439.04623 -439.04623 0.17249785 0.2348734 0.12674725 0.1558729 -439.04623 0 1561100 -439.04623 -439.04623 0.17188791 0.21632856 0.12965073 0.16968443 -439.04623 0 1561200 -439.04623 -439.04623 -0.01968538 -0.08682717 -0.042862572 0.070633601 -439.04623 0 1561300 -439.04623 -439.04623 -0.00064215974 0.002633907 -0.00059274089 -0.0039676453 -439.04623 0 1561306 -439.04623 -439.04623 0.0061725418 0.0051517997 0.0072136882 0.0061521375 -439.04623 0 Loop time of 0.433158 on 1 procs for 830 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.04509415 -439.04623325 -439.04623325 Force two-norm initial, final = 0.733942 1.41805e-05 Force max component initial, final = 0.58931 8.87925e-06 Final line search alpha, max atom move = 1 8.87925e-06 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32641 | 0.32641 | 0.32641 | 0.0 | 75.36 Neigh | 0.026519 | 0.026519 | 0.026519 | 0.0 | 6.12 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 7.91 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.15 Other | | 0.04514 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 121 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 : 1561306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561306 -439.01282 -439.01282 190.54581 -135.60744 182.44503 524.79985 -439.01282 0 1561400 -439.01497 -439.01497 -105.43653 -129.84115 -90.504011 -95.964428 -439.01497 0 1561500 -439.01498 -439.01498 -0.33026614 0.32302521 -0.38146195 -0.93236167 -439.01498 0 1561600 -439.01499 -439.01499 -0.034427955 -0.63632224 -1.4345177 1.9675561 -439.01499 0 1561700 -439.01499 -439.01499 -0.0042136122 0.00037418858 -0.0090334855 -0.0039815398 -439.01499 0 1561800 -439.01499 -439.01499 -0.030437362 -0.013321536 -0.021853689 -0.05613686 -439.01499 0 1561900 -439.01499 -439.01499 -0.0011841151 -0.0023362524 -0.0030090846 0.0017929918 -439.01499 0 1562000 -439.01499 -439.01499 -0.00024566614 -0.0016775593 0.00014794064 0.00079262028 -439.01499 0 1562095 -439.01499 -439.01499 -9.2561558e-06 -1.7774385e-05 -2.165245e-05 1.1658368e-05 -439.01499 0 Loop time of 0.379479 on 1 procs for 789 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 = -439.012816042 -439.014985345 -439.014985345 Force two-norm initial, final = 0.724644 5.29282e-08 Force max component initial, final = 0.646262 2.6662e-08 Final line search alpha, max atom move = 1 2.6662e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28854 | 0.28854 | 0.28854 | 0.0 | 76.03 Neigh | 0.027746 | 0.027746 | 0.027746 | 0.0 | 7.31 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 4.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.18 Other | | 0.04574 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1562095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562095 -439.05292 -439.05292 -101.39727 -239.1445 258.2268 -323.27411 -439.05292 0 1562100 -439.0531 -439.0531 -70.903927 -45.481388 -42.207975 -125.02242 -439.0531 0 1562200 -439.05377 -439.05377 8.6482179 13.857275 5.7344028 6.3529758 -439.05377 0 1562300 -439.05377 -439.05377 1.7508043 1.3021934 1.7426468 2.2075727 -439.05377 0 1562400 -439.05377 -439.05377 -0.19112159 -0.313048 -0.018111643 -0.24220513 -439.05377 0 1562500 -439.05377 -439.05377 -0.068598397 -0.096547784 -0.027616068 -0.081631339 -439.05377 0 1562600 -439.05377 -439.05377 -0.020429663 -0.024576266 -0.013369281 -0.023343442 -439.05377 0 1562639 -439.05377 -439.05377 0.0034505386 0.006002823 0.016202111 -0.011853319 -439.05377 0 Loop time of 0.294175 on 1 procs for 544 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 = -439.05292112 -439.053770712 -439.053770712 Force two-norm initial, final = 0.595564 4.46508e-05 Force max component initial, final = 0.398153 1.99458e-05 Final line search alpha, max atom move = 1 1.99458e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22504 | 0.22504 | 0.22504 | 0.0 | 76.50 Neigh | 0.024617 | 0.024617 | 0.024617 | 0.0 | 8.37 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 3.90 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.18 Other | | 0.03243 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1562639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562639 -439.00855 -439.00855 328.48192 74.745379 256.21294 654.48745 -439.00855 0 1562700 -439.01157 -439.01157 -38.491708 -63.825613 -54.78483 3.1353196 -439.01157 0 1562800 -439.01169 -439.01169 2.8368226 -1.5083657 9.363732 0.6551016 -439.01169 0 1562900 -439.01169 -439.01169 -0.93193536 -1.3776954 -1.3312198 -0.086890809 -439.01169 0 1563000 -439.01169 -439.01169 -1.5228311 -2.5593904 -1.4920938 -0.51700898 -439.01169 0 1563100 -439.01169 -439.01169 -0.055091116 -0.14225434 -0.0016132059 -0.021405799 -439.01169 0 1563159 -439.01169 -439.01169 0.053703877 0.065488569 0.0567105 0.038912561 -439.01169 0 Loop time of 0.44966 on 1 procs for 520 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 = -439.008547798 -439.011694178 -439.011694178 Force two-norm initial, final = 0.894753 0.000119975 Force max component initial, final = 0.806031 8.06886e-05 Final line search alpha, max atom move = 1 8.06886e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3305 | 0.3305 | 0.3305 | 0.0 | 73.50 Neigh | 0.080803 | 0.080803 | 0.080803 | 0.0 | 17.97 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 2.37 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.10 Other | | 0.02716 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1563159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563159 -438.95451 -438.95451 149.19364 -55.113638 -5.4941007 508.18865 -438.95451 0 1563200 -438.95629 -438.95629 -108.70566 -173.02376 -69.282661 -83.810549 -438.95629 0 1563300 -438.9564 -438.9564 -22.21762 -32.807048 -31.008322 -2.8374906 -438.9564 0 1563400 -438.95642 -438.95642 -1.0618214 -1.6095901 1.1645179 -2.7403919 -438.95642 0 1563500 -438.95642 -438.95642 -0.43825179 -0.53984892 -0.74518906 -0.029717387 -438.95642 0 1563600 -438.95642 -438.95642 0.19364172 0.04692809 0.21615648 0.3178406 -438.95642 0 1563700 -438.95642 -438.95642 0.00041480963 0.00078706529 0.00033147537 0.00012588824 -438.95642 0 1563800 -438.95642 -438.95642 3.1557666e-06 -6.0273903e-06 -1.2548896e-05 2.8043586e-05 -438.95642 0 1563900 -438.95642 -438.95642 -1.1073965e-07 -1.0187862e-07 -1.246238e-07 -1.0571652e-07 -438.95642 0 1563978 -438.95642 -438.95642 7.2409952e-08 1.2422756e-07 3.9054857e-08 5.3947436e-08 -438.95642 0 Loop time of 0.422694 on 1 procs for 819 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 = -438.954514007 -438.95641976 -438.95641976 Force two-norm initial, final = 0.649485 1.7585e-10 Force max component initial, final = 0.626007 1.53067e-10 Final line search alpha, max atom move = 1 1.53067e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30642 | 0.30642 | 0.30642 | 0.0 | 72.49 Neigh | 0.049116 | 0.049116 | 0.049116 | 0.0 | 11.62 Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 4.18 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.18 Other | | 0.04858 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 156 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 : 1563978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563978 -438.89441 -438.89441 -105.1587 -337.48027 -246.15139 268.15556 -438.89441 0 1564000 -438.8949 -438.8949 -27.054763 -51.057032 -2.1114471 -27.995808 -438.8949 0 1564100 -438.89497 -438.89497 -2.6941421 5.7967922 -3.7261546 -10.153064 -438.89497 0 1564200 -438.89498 -438.89498 -0.34540492 -0.52722615 -0.54651854 0.037529927 -438.89498 0 1564300 -438.89498 -438.89498 -0.170297 -0.13865253 -0.15567909 -0.21655937 -438.89498 0 1564400 -438.89498 -438.89498 0.034849374 0.013790528 0.071943728 0.018813866 -438.89498 0 1564500 -438.89498 -438.89498 -0.0011293646 -0.0012856803 -0.00091132084 -0.0011910928 -438.89498 0 1564600 -438.89498 -438.89498 -2.0407019e-08 -3.4236507e-07 1.9781319e-07 8.333083e-08 -438.89498 0 1564700 -438.89498 -438.89498 6.1978807e-09 5.7342199e-09 1.0521483e-08 2.3379395e-09 -438.89498 0 1564800 -438.89498 -438.89498 -4.2043489e-09 -3.6382824e-09 -2.9642477e-09 -6.0105166e-09 -438.89498 0 1564879 -438.89498 -438.89498 -6.6957924e-10 1.2736403e-09 9.3257917e-11 -3.3756359e-09 -438.89498 0 Loop time of 0.421904 on 1 procs for 901 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 = -438.894405875 -438.894977772 -438.894977772 Force two-norm initial, final = 0.616394 4.53666e-12 Force max component initial, final = 0.41577 4.15725e-12 Final line search alpha, max atom move = 1 4.15725e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33249 | 0.33249 | 0.33249 | 0.0 | 78.81 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 4.99 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.94 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.04 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.20 Other | | 0.05075 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 88 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 : 1564879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564879 -438.83638 -438.83638 -207.24946 -452.68234 -314.74883 145.68278 -438.83638 0 1564900 -438.83655 -438.83655 -1.1481709 -6.8722784 -4.3252442 7.7530099 -438.83655 0 1565000 -438.83657 -438.83657 -0.0062456263 0.52272304 -0.7936331 0.25217318 -438.83657 0 1565100 -438.83657 -438.83657 0.42421939 0.88808921 0.41717923 -0.032610258 -438.83657 0 1565200 -438.83657 -438.83657 0.09730954 0.0026211599 -0.068228056 0.35753552 -438.83657 0 1565300 -438.83657 -438.83657 0.00015448535 0.0016201017 0.0063260856 -0.0074827313 -438.83657 0 1565400 -438.83657 -438.83657 0.0043543616 0.005194982 0.0054373268 0.0024307761 -438.83657 0 1565500 -438.83657 -438.83657 0.00016513921 0.00048825919 -0.00051473912 0.00052189757 -438.83657 0 1565600 -438.83657 -438.83657 -7.0728735e-05 0.001814009 -0.0021324416 0.00010624646 -438.83657 0 1565615 -438.83657 -438.83657 -0.00013646925 -8.5504211e-06 -0.00026999147 -0.00013086586 -438.83657 0 Loop time of 0.485361 on 1 procs for 736 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 = -438.836378939 -438.836568377 -438.836568377 Force two-norm initial, final = 0.702993 4.6325e-07 Force max component initial, final = 0.557669 3.32611e-07 Final line search alpha, max atom move = 1 3.32611e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41762 | 0.41762 | 0.41762 | 0.0 | 86.04 Neigh | 0.012077 | 0.012077 | 0.012077 | 0.0 | 2.49 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.73 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.14 Other | | 0.04159 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1565615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565615 -438.78674 -438.78674 -177.56331 -392.19538 -267.45159 126.95704 -438.78674 0 1565700 -438.78688 -438.78688 0.2529319 1.040431 0.99147796 -1.2731132 -438.78688 0 1565800 -438.78688 -438.78688 -0.1949143 0.17728674 -0.6065925 -0.15543712 -438.78688 0 1565900 -438.78688 -438.78688 -0.021656795 -0.084582914 -0.036999355 0.056611885 -438.78688 0 1566000 -438.78688 -438.78688 -9.0867253e-05 0.0024670712 0.00074571987 -0.0034853928 -438.78688 0 1566100 -438.78688 -438.78688 -0.00031202673 -0.00030745701 -0.00034158519 -0.00028703799 -438.78688 0 1566200 -438.78688 -438.78688 2.4035703e-07 4.9611437e-07 2.1765468e-06 -1.9515901e-06 -438.78688 0 1566300 -438.78688 -438.78688 -1.7637392e-09 1.8390711e-08 -4.9358257e-09 -1.8746103e-08 -438.78688 0 1566391 -438.78688 -438.78688 -4.7008674e-09 -6.7702869e-09 -4.0313704e-09 -3.3009449e-09 -438.78688 0 Loop time of 0.348746 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 = -438.78674258 -438.786878664 -438.786878664 Force two-norm initial, final = 0.605658 1.23145e-11 Force max component initial, final = 0.483096 8.34058e-12 Final line search alpha, max atom move = 1 8.34058e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27912 | 0.27912 | 0.27912 | 0.0 | 80.03 Neigh | 0.011629 | 0.011629 | 0.011629 | 0.0 | 3.33 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 3.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.20 Other | | 0.04327 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1566391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566391 -438.74826 -438.74826 -118.91172 -281.46314 -194.90852 119.63649 -438.74826 0 1566400 -438.74834 -438.74834 25.852479 41.468391 0.080504403 36.008541 -438.74834 0 1566500 -438.74836 -438.74836 -1.3666191 -1.6595381 -1.0691107 -1.3712086 -438.74836 0 1566600 -438.74836 -438.74836 0.038678997 0.1651073 0.43659966 -0.48566996 -438.74836 0 1566700 -438.74836 -438.74836 0.0017602922 0.029917283 -0.0080399556 -0.016596451 -438.74836 0 1566800 -438.74836 -438.74836 0.0025422471 0.0034855581 0.0014237127 0.0027174706 -438.74836 0 1566880 -438.74836 -438.74836 -7.3655515e-06 -7.6372701e-06 -7.1911053e-06 -7.268279e-06 -438.74836 0 Loop time of 0.216434 on 1 procs for 489 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 = -438.748260491 -438.748356794 -438.748356794 Force two-norm initial, final = 0.447259 1.58169e-08 Force max component initial, final = 0.346664 9.40739e-09 Final line search alpha, max atom move = 1 9.40739e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1698 | 0.1698 | 0.1698 | 0.0 | 78.45 Neigh | 0.010351 | 0.010351 | 0.010351 | 0.0 | 4.78 Comm | 0.0087557 | 0.0087557 | 0.0087557 | 0.0 | 4.05 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.04 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.20 Other | | 0.027 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1566880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566880 -438.72387 -438.72387 -63.024438 -162.04729 -118.5956 91.569572 -438.72387 0 1566900 -438.72391 -438.72391 1.1902828 -0.66015478 2.8472559 1.3837474 -438.72391 0 1567000 -438.72392 -438.72392 1.9430165 2.5708112 3.2264387 0.031799782 -438.72392 0 1567100 -438.72392 -438.72392 -0.1591596 -0.17117054 -0.19482116 -0.1114871 -438.72392 0 1567200 -438.72392 -438.72392 -0.037555793 -0.055372891 -0.04702921 -0.010265277 -438.72392 0 1567300 -438.72392 -438.72392 -0.00056948676 -0.0017114942 0.0041137318 -0.0041106979 -438.72392 0 1567400 -438.72392 -438.72392 -0.0011915375 -0.0010337023 -0.0019330463 -0.0006078641 -438.72392 0 1567500 -438.72392 -438.72392 2.0505052e-06 1.7705514e-06 1.6154154e-06 2.7655487e-06 -438.72392 0 1567600 -438.72392 -438.72392 -1.3950817e-08 -6.5847358e-09 -1.2774264e-08 -2.2493452e-08 -438.72392 0 1567700 -438.72392 -438.72392 4.4034816e-09 -5.4587017e-09 1.7145529e-08 1.5236179e-09 -438.72392 0 1567708 -438.72392 -438.72392 -1.7297179e-09 -1.6000594e-09 -2.0056271e-09 -1.5834672e-09 -438.72392 0 Loop time of 0.345213 on 1 procs for 828 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 = -438.723865784 -438.723917368 -438.723917368 Force two-norm initial, final = 0.272549 4.17375e-12 Force max component initial, final = 0.199572 2.47013e-12 Final line search alpha, max atom move = 1 2.47013e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27974 | 0.27974 | 0.27974 | 0.0 | 81.03 Neigh | 0.0081222 | 0.0081222 | 0.0081222 | 0.0 | 2.35 Comm | 0.013406 | 0.013406 | 0.013406 | 0.0 | 3.88 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.05 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.20 Other | | 0.04309 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1567708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567708 -438.71602 -438.71602 -17.2372 -47.925435 -37.820664 34.034498 -438.71602 0 1567800 -438.71603 -438.71603 -0.02671759 0.098714721 -0.016736637 -0.16213085 -438.71603 0 1567900 -438.71603 -438.71603 1.2239156 -0.15643303 1.0581975 2.7699823 -438.71603 0 1568000 -438.71603 -438.71603 0.15559216 0.30754996 0.21720298 -0.057976475 -438.71603 0 1568100 -438.71603 -438.71603 0.1033452 0.068512014 0.15235105 0.08917255 -438.71603 0 1568200 -438.71603 -438.71603 0.067867944 0.017064946 0.1518325 0.034706386 -438.71603 0 1568300 -438.71603 -438.71603 0.028038787 0.034337953 0.025671016 0.024107391 -438.71603 0 1568400 -438.71603 -438.71603 0.043314944 0.047152705 0.021830021 0.060962104 -438.71603 0 1568457 -438.71603 -438.71603 0.053327606 0.096000345 0.069008273 -0.0050257994 -438.71603 0 Loop time of 0.32152 on 1 procs for 749 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 = -438.716017942 -438.716031769 -438.716031769 Force two-norm initial, final = 0.0869439 0.000149328 Force max component initial, final = 0.0590216 0.000118229 Final line search alpha, max atom move = 1 0.000118229 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26114 | 0.26114 | 0.26114 | 0.0 | 81.22 Neigh | 0.0058546 | 0.0058546 | 0.0058546 | 0.0 | 1.82 Comm | 0.012594 | 0.012594 | 0.012594 | 0.0 | 3.92 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.04 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.20 Other | | 0.04116 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1568457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568457 -438.7255 -438.7255 22.159487 58.083412 45.261006 -36.865958 -438.7255 0 1568500 -438.72551 -438.72551 -3.0716695 -6.4557156 -3.5644442 0.80515117 -438.72551 0 1568600 -438.72551 -438.72551 0.121421 0.097880117 0.09581238 0.17057051 -438.72551 0 1568700 -438.72551 -438.72551 -0.14903923 -0.11013743 -0.096085714 -0.24089454 -438.72551 0 1568800 -438.72551 -438.72551 -0.15041607 -0.16285758 -0.097287243 -0.19110338 -438.72551 0 1568900 -438.72551 -438.72551 -0.094342862 -0.10422838 -0.14843397 -0.030366243 -438.72551 0 1569000 -438.72551 -438.72551 -0.001544579 -0.00076405004 0.0003852035 -0.0042548906 -438.72551 0 1569100 -438.72551 -438.72551 -5.06067e-05 -8.4905528e-05 -0.00011873229 5.1817717e-05 -438.72551 0 1569175 -438.72551 -438.72551 3.8154126e-06 2.4045388e-06 5.2834095e-06 3.7582896e-06 -438.72551 0 Loop time of 0.324196 on 1 procs for 718 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 = -438.725500314 -438.725514957 -438.725514957 Force two-norm initial, final = 0.102186 8.74044e-09 Force max component initial, final = 0.0715308 6.50654e-09 Final line search alpha, max atom move = 1 6.50654e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26335 | 0.26335 | 0.26335 | 0.0 | 81.23 Neigh | 0.006146 | 0.006146 | 0.006146 | 0.0 | 1.90 Comm | 0.012612 | 0.012612 | 0.012612 | 0.0 | 3.89 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.20 Other | | 0.04132 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1569175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569175 -438.7513 -438.7513 70.728194 171.95349 125.14819 -84.917097 -438.7513 0 1569200 -438.75135 -438.75135 -25.941226 -19.527035 -33.70337 -24.593273 -438.75135 0 1569300 -438.75135 -438.75135 0.057049177 0.073477861 0.063596243 0.034073427 -438.75135 0 1569400 -438.75135 -438.75135 0.065649487 0.052217113 0.19144751 -0.04671616 -438.75135 0 1569500 -438.75135 -438.75135 0.15364842 0.047997159 0.22617055 0.18677755 -438.75135 0 1569600 -438.75135 -438.75135 0.0027936515 -0.00028612752 0.0022778734 0.0063892085 -438.75135 0 1569700 -438.75135 -438.75135 0.00062402304 0.00053982524 0.00054819732 0.00078404656 -438.75135 0 1569800 -438.75135 -438.75135 1.4496726e-05 6.8681622e-06 1.8001446e-05 1.8620569e-05 -438.75135 0 1569900 -438.75135 -438.75135 3.1089882e-07 1.4525468e-06 2.2208839e-08 -5.4205922e-07 -438.75135 0 1569942 -438.75135 -438.75135 4.0431584e-07 3.4320532e-07 9.3250087e-07 -6.2758656e-08 -438.75135 0 Loop time of 0.393134 on 1 procs for 767 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.751303832 -438.751351505 -438.751351505 Force two-norm initial, final = 0.282661 1.23929e-09 Force max component initial, final = 0.211766 1.14838e-09 Final line search alpha, max atom move = 1 1.14838e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31557 | 0.31557 | 0.31557 | 0.0 | 80.27 Neigh | 0.0078213 | 0.0078213 | 0.0078213 | 0.0 | 1.99 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 6.65 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.18 Other | | 0.0427 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1569942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569942 -438.79087 -438.79087 130.31975 291.21681 201.84362 -102.10119 -438.79087 0 1570000 -438.79095 -438.79095 -1.2677673 -2.9189796 -0.5478771 -0.33644518 -438.79095 0 1570100 -438.79096 -438.79096 -0.52626124 -0.35138125 -0.9801535 -0.24724898 -438.79096 0 1570200 -438.79096 -438.79096 0.0023070948 0.027523452 -0.14089537 0.1202932 -438.79096 0 1570300 -438.79096 -438.79096 -0.010224598 -0.028110584 0.0092746019 -0.011837812 -438.79096 0 1570400 -438.79096 -438.79096 -0.00053332186 -0.00098850172 -0.0010039599 0.00039249607 -438.79096 0 1570500 -438.79096 -438.79096 -0.00012605912 -0.00014119698 -0.00017655275 -6.0427634e-05 -438.79096 0 1570600 -438.79096 -438.79096 -7.5817473e-07 -2.9691272e-06 -1.0320253e-06 1.7266283e-06 -438.79096 0 1570624 -438.79096 -438.79096 2.996142e-09 3.359577e-07 -3.9123353e-07 6.4264249e-08 -438.79096 0 Loop time of 0.334278 on 1 procs for 682 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 = -438.7908715 -438.790955638 -438.790955638 Force two-norm initial, final = 0.454586 7.22664e-10 Force max component initial, final = 0.358656 4.81831e-10 Final line search alpha, max atom move = 1 4.81831e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2773 | 0.2773 | 0.2773 | 0.0 | 82.96 Neigh | 0.0059848 | 0.0059848 | 0.0059848 | 0.0 | 1.79 Comm | 0.011648 | 0.011648 | 0.011648 | 0.0 | 3.48 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.19 Other | | 0.03858 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1570624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570624 -438.84131 -438.84131 192.45906 400.37008 274.78145 -97.774354 -438.84131 0 1570700 -438.84142 -438.84142 -0.36052754 -0.83899464 -0.46485185 0.22226387 -438.84142 0 1570800 -438.84142 -438.84142 0.21462243 0.030424809 0.16273587 0.45070662 -438.84142 0 1570900 -438.84142 -438.84142 0.035507686 0.052023442 -0.022833072 0.077332689 -438.84142 0 1571000 -438.84142 -438.84142 0.29377742 0.36847181 0.19284354 0.32001692 -438.84142 0 1571100 -438.84142 -438.84142 0.0084582366 0.032310806 -0.0092888872 0.0023527913 -438.84142 0 1571200 -438.84142 -438.84142 0.0071140321 0.006275405 -0.003814009 0.0188807 -438.84142 0 1571300 -438.84142 -438.84142 0.021334851 0.020863487 0.026783292 0.016357774 -438.84142 0 1571400 -438.84142 -438.84142 0.00030030826 -0.0016690923 0.0031828172 -0.00061280016 -438.84142 0 1571500 -438.84142 -438.84142 0.00061507205 0.00036869279 0.00061421818 0.0008623052 -438.84142 0 1571552 -438.84142 -438.84142 1.4627945e-05 -3.4925266e-05 0.0001255367 -4.6727595e-05 -438.84142 0 Loop time of 0.483643 on 1 procs for 928 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.841309932 -438.841423063 -438.841423063 Force two-norm initial, final = 0.610318 1.71765e-07 Force max component initial, final = 0.493123 1.54621e-07 Final line search alpha, max atom move = 1 1.54621e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39679 | 0.39679 | 0.39679 | 0.0 | 82.04 Neigh | 0.0065081 | 0.0065081 | 0.0065081 | 0.0 | 1.35 Comm | 0.02811 | 0.02811 | 0.02811 | 0.0 | 5.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.17 Other | | 0.05124 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1571552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571552 -438.90005 -438.90005 211.74621 443.33319 311.58595 -119.6805 -438.90005 0 1571600 -438.90021 -438.90021 8.6047138 1.4782839 17.31084 7.0250178 -438.90021 0 1571700 -438.90021 -438.90021 1.2052718 1.4651579 0.55117449 1.599483 -438.90021 0 1571800 -438.90021 -438.90021 -0.055258481 -0.033350795 -0.1151012 -0.017323452 -438.90021 0 1571900 -438.90021 -438.90021 -0.022920218 -0.025738675 -0.02994778 -0.013074199 -438.90021 0 1572000 -438.90021 -438.90021 6.6228519e-05 0.0010735435 0.00091407045 -0.0017889284 -438.90021 0 1572100 -438.90021 -438.90021 -0.00015097677 -6.8731717e-05 -0.00020630158 -0.00017789701 -438.90021 0 1572192 -438.90021 -438.90021 2.1686631e-06 3.4672067e-06 2.9162281e-06 1.2255447e-07 -438.90021 0 Loop time of 0.622346 on 1 procs for 640 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 = -438.900053177 -438.900213125 -438.900213125 Force two-norm initial, final = 0.683955 5.66307e-09 Force max component initial, final = 0.5461 4.27033e-09 Final line search alpha, max atom move = 1 4.27033e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45796 | 0.45796 | 0.45796 | 0.0 | 73.59 Neigh | 0.027096 | 0.027096 | 0.027096 | 0.0 | 4.35 Comm | 0.012055 | 0.012055 | 0.012055 | 0.0 | 1.94 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.1245 | | | 20.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1572192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572192 -438.9605 -438.9605 91.379539 295.02465 225.63648 -246.52252 -438.9605 0 1572200 -438.9609 -438.9609 29.234654 105.08957 8.1662237 -25.551834 -438.9609 0 1572300 -438.96101 -438.96101 3.8864494 11.065169 3.7564577 -3.1622781 -438.96101 0 1572400 -438.96101 -438.96101 -0.93426693 0.7668352 -3.0507049 -0.51893112 -438.96101 0 1572500 -438.96102 -438.96102 0.15172722 0.21894588 0.90446437 -0.66822858 -438.96102 0 1572600 -438.96102 -438.96102 -0.069653207 -0.072077803 -0.082609932 -0.054271886 -438.96102 0 1572700 -438.96102 -438.96102 -0.065497625 -0.013523146 -0.12448902 -0.058480706 -438.96102 0 1572800 -438.96102 -438.96102 -0.013191937 -0.028109441 -0.0073558052 -0.0041105636 -438.96102 0 1572900 -438.96102 -438.96102 3.1896221e-05 -0.00057518144 0.0013163568 -0.0006454867 -438.96102 0 1572940 -438.96102 -438.96102 0.00016629023 4.9373904e-05 1.1452153e-05 0.00043804464 -438.96102 0 Loop time of 0.688482 on 1 procs for 748 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 = -438.960496524 -438.961017345 -438.961017345 Force two-norm initial, final = 0.554322 5.47048e-07 Force max component initial, final = 0.363458 5.39825e-07 Final line search alpha, max atom move = 1 5.39825e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51634 | 0.51634 | 0.51634 | 0.0 | 75.00 Neigh | 0.066485 | 0.066485 | 0.066485 | 0.0 | 9.66 Comm | 0.035243 | 0.035243 | 0.035243 | 0.0 | 5.12 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.06959 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 91 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 : 1572940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572940 -439.01261 -439.01261 -156.36624 3.2145386 -13.270758 -459.0425 -439.01261 0 1573000 -439.01416 -439.01416 4.5127147 2.5749858 21.803804 -10.840646 -439.01416 0 1573100 -439.01423 -439.01423 4.0009059 1.3437416 4.8928936 5.7660826 -439.01423 0 1573200 -439.01423 -439.01423 6.7149061 5.2546155 1.9073686 12.982734 -439.01423 0 1573300 -439.01423 -439.01423 -0.40684861 -0.55479291 -0.068214869 -0.59753805 -439.01423 0 1573400 -439.01423 -439.01423 -0.062008168 -0.038681382 -0.039498548 -0.10784457 -439.01423 0 1573500 -439.01423 -439.01423 -0.0013272543 -0.0019547479 -0.0014517413 -0.00057527363 -439.01423 0 1573600 -439.01423 -439.01423 -0.00088968667 0.0015464044 -0.0019311958 -0.0022842686 -439.01423 0 1573700 -439.01423 -439.01423 -2.4974815e-05 -2.5878159e-05 -2.4040748e-05 -2.5005539e-05 -439.01423 0 1573776 -439.01423 -439.01423 4.6681958e-09 1.9864627e-08 -4.1992941e-08 3.6132901e-08 -439.01423 0 Loop time of 0.774888 on 1 procs for 836 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 = -439.012608171 -439.014231172 -439.014231172 Force two-norm initial, final = 0.583471 7.40118e-11 Force max component initial, final = 0.565549 5.17289e-11 Final line search alpha, max atom move = 1 5.17289e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5834 | 0.5834 | 0.5834 | 0.0 | 75.29 Neigh | 0.042781 | 0.042781 | 0.042781 | 0.0 | 5.52 Comm | 0.039484 | 0.039484 | 0.039484 | 0.0 | 5.10 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.1083 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 128 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 : 1573776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573776 -439.05083 -439.05083 -290.68883 -78.069973 -239.13701 -554.85951 -439.05083 0 1573800 -439.05295 -439.05295 -94.753521 -109.84685 4.9676908 -179.3814 -439.05295 0 1573900 -439.05324 -439.05324 6.4733031 3.3741619 7.9478633 8.0978841 -439.05324 0 1574000 -439.05325 -439.05325 -0.25928185 -0.02019081 -0.020612276 -0.73704247 -439.05325 0 1574100 -439.05325 -439.05325 0.11068615 0.070777748 0.13698322 0.12429749 -439.05325 0 1574200 -439.05325 -439.05325 -0.0077950362 0.022007459 -0.019758834 -0.025633733 -439.05325 0 1574300 -439.05325 -439.05325 -0.0079079805 -0.0047142576 -0.0066896831 -0.012320001 -439.05325 0 1574400 -439.05325 -439.05325 0.00086039165 -0.0035782041 0.003256486 0.002902893 -439.05325 0 1574456 -439.05325 -439.05325 0.0025491369 0.0076826655 -0.00043759146 0.0004023367 -439.05325 0 Loop time of 0.351618 on 1 procs for 680 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.050826239 -439.053248548 -439.053248548 Force two-norm initial, final = 0.769714 9.70667e-06 Force max component initial, final = 0.68352 9.46029e-06 Final line search alpha, max atom move = 1 9.46029e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25832 | 0.25832 | 0.25832 | 0.0 | 73.47 Neigh | 0.035032 | 0.035032 | 0.035032 | 0.0 | 9.96 Comm | 0.014219 | 0.014219 | 0.014219 | 0.0 | 4.04 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.17 Other | | 0.04331 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 148 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 : 1574456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574456 -439.07324 -439.07324 -223.76791 148.20507 -351.41414 -468.09466 -439.07324 0 1574500 -439.07517 -439.07517 8.8312797 0.87997479 -4.8261249 30.439989 -439.07517 0 1574600 -439.07525 -439.07525 -11.428268 -22.325008 -21.054326 9.0945296 -439.07525 0 1574700 -439.07527 -439.07527 -0.37652548 0.52987927 -0.97237868 -0.68707702 -439.07527 0 1574800 -439.07528 -439.07528 -0.082003201 -0.026589484 0.014233456 -0.23365358 -439.07528 0 1574900 -439.07528 -439.07528 -0.23098341 -0.30022517 -0.51179603 0.11907097 -439.07528 0 1575000 -439.07528 -439.07528 -0.23998205 -0.31582424 -0.13104849 -0.27307343 -439.07528 0 1575100 -439.07528 -439.07528 -0.65894419 -0.089399636 -1.0768685 -0.81056439 -439.07528 0 1575200 -439.07528 -439.07528 -0.05456588 -0.064258061 -0.044266894 -0.055172685 -439.07528 0 1575300 -439.07528 -439.07528 -0.00089554486 -0.001150525 -0.0006329821 -0.00090312748 -439.07528 0 1575331 -439.07528 -439.07528 -1.1407013e-05 -1.2767313e-05 -4.6809008e-06 -1.6772826e-05 -439.07528 0 Loop time of 0.741783 on 1 procs for 875 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 = -439.07323544 -439.075275373 -439.075275373 Force two-norm initial, final = 0.757978 3.0257e-08 Force max component initial, final = 0.57651 2.06578e-08 Final line search alpha, max atom move = 1 2.06578e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53209 | 0.53209 | 0.53209 | 0.0 | 71.73 Neigh | 0.031104 | 0.031104 | 0.031104 | 0.0 | 4.19 Comm | 0.084934 | 0.084934 | 0.084934 | 0.0 | 11.45 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.12 Other | | 0.0926 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1575331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575331 -439.07674 -439.07674 -17.472097 531.5674 -344.03022 -239.95347 -439.07674 0 1575400 -439.0778 -439.0778 -1.4840724 0.8582899 -5.2781543 -0.032352722 -439.0778 0 1575500 -439.07782 -439.07782 -3.4947608 0.04761801 -0.16437527 -10.367525 -439.07782 0 1575600 -439.07783 -439.07783 -0.5201957 2.9154988 -1.8034511 -2.6726348 -439.07783 0 1575700 -439.07783 -439.07783 0.045881245 0.043278947 0.018158874 0.076205915 -439.07783 0 1575782 -439.07783 -439.07783 0.0029003846 0.0028862988 0.0026469613 0.0031678938 -439.07783 0 Loop time of 0.468509 on 1 procs for 451 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.076736291 -439.077827136 -439.077827136 Force two-norm initial, final = 0.838268 6.8925e-06 Force max component initial, final = 0.654556 3.90141e-06 Final line search alpha, max atom move = 1 3.90141e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35228 | 0.35228 | 0.35228 | 0.0 | 75.19 Neigh | 0.049802 | 0.049802 | 0.049802 | 0.0 | 10.63 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 4.78 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.10 Other | | 0.0435 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1575782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575782 -439.06139 -439.06139 171.46637 759.6275 -264.45736 19.228968 -439.06139 0 1575800 -439.06206 -439.06206 10.779903 -62.66095 41.83212 53.168539 -439.06206 0 1575900 -439.06215 -439.06215 3.1634523 10.001996 1.2567151 -1.7683542 -439.06215 0 1576000 -439.06216 -439.06216 4.5160807 2.7305922 2.1874125 8.6302373 -439.06216 0 1576100 -439.06216 -439.06216 3.0273703 1.7099858 1.5532873 5.8188378 -439.06216 0 1576200 -439.06217 -439.06217 -1.5434484 -2.3690779 -0.068964116 -2.1923032 -439.06217 0 1576300 -439.06217 -439.06217 0.31902528 0.19166923 0.41837273 0.34703388 -439.06217 0 1576400 -439.06217 -439.06217 5.0611422e-05 -6.1804006e-05 0.00017570225 3.7936025e-05 -439.06217 0 1576439 -439.06217 -439.06217 -1.2406804e-05 -2.3217225e-06 -2.7906582e-05 -6.992108e-06 -439.06217 0 Loop time of 0.474794 on 1 procs for 657 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 = -439.061387737 -439.062165494 -439.062165494 Force two-norm initial, final = 0.991869 4.10285e-08 Force max component initial, final = 0.935333 3.43864e-08 Final line search alpha, max atom move = 1 3.43864e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28201 | 0.28201 | 0.28201 | 0.0 | 59.40 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 23.24 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 5.54 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.13 Other | | 0.05539 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1576439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576439 -439.04174 -439.04174 198.77375 652.26955 -221.32025 165.37196 -439.04174 0 1576500 -439.04259 -439.04259 -9.7504289 -8.2750603 -8.7786576 -12.197569 -439.04259 0 1576600 -439.04261 -439.04261 1.8395131 2.6128552 0.92101948 1.9846648 -439.04261 0 1576700 -439.04261 -439.04261 -0.53910315 -0.47510337 -0.38705701 -0.75514906 -439.04261 0 1576800 -439.04261 -439.04261 0.0010694495 -0.011451492 -0.012462891 0.027122732 -439.04261 0 1576900 -439.04261 -439.04261 0.0030049804 0.005401976 0.0031997644 0.00041320083 -439.04261 0 1577000 -439.04261 -439.04261 -0.0058828465 -0.0035657903 0.0095988321 -0.023681581 -439.04261 0 1577100 -439.04261 -439.04261 -0.0051398894 -0.003909654 -0.0064323951 -0.0050776192 -439.04261 0 1577200 -439.04261 -439.04261 1.8519092e-05 1.3015061e-05 9.0320837e-06 3.351013e-05 -439.04261 0 1577300 -439.04261 -439.04261 1.3398681e-07 1.0900907e-07 1.3010409e-07 1.6284727e-07 -439.04261 0 1577400 -439.04261 -439.04261 6.800035e-11 -1.4368569e-09 2.7032929e-09 -1.062435e-09 -439.04261 0 1577413 -439.04261 -439.04261 1.5073308e-09 3.5370908e-09 -5.1329817e-09 6.1178833e-09 -439.04261 0 Loop time of 0.818167 on 1 procs for 974 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.041740503 -439.042611727 -439.042611727 Force two-norm initial, final = 0.87485 1.2385e-11 Force max component initial, final = 0.803242 7.53534e-12 Final line search alpha, max atom move = 1 7.53534e-12 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67321 | 0.67321 | 0.67321 | 0.0 | 82.28 Neigh | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.74 Comm | 0.031077 | 0.031077 | 0.031077 | 0.0 | 3.80 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.11 Other | | 0.09036 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1577413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577413 -439.03274 -439.03274 1.9795347 125.65442 -231.11708 111.40126 -439.03274 0 1577500 -439.0331 -439.0331 0.076336016 10.344583 2.5904811 -12.706056 -439.0331 0 1577600 -439.0331 -439.0331 -0.86884154 3.8684299 -1.3208207 -5.1541338 -439.0331 0 1577700 -439.03311 -439.03311 -0.27111976 -0.4434897 0.58622564 -0.95609521 -439.03311 0 1577800 -439.03311 -439.03311 -3.0084882 -2.1167724 -4.3813284 -2.5273638 -439.03311 0 1577900 -439.03311 -439.03311 0.049913112 0.26932094 -0.19806792 0.078486312 -439.03311 0 1578000 -439.03311 -439.03311 0.11205443 0.06174168 0.042341291 0.23208031 -439.03311 0 1578052 -439.03311 -439.03311 0.1103131 0.067025081 0.21892507 0.04498916 -439.03311 0 Loop time of 0.490774 on 1 procs for 639 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.032738129 -439.033106543 -439.033106543 Force two-norm initial, final = 0.355634 0.000302998 Force max component initial, final = 0.284664 0.000269733 Final line search alpha, max atom move = 1 0.000269733 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3964 | 0.3964 | 0.3964 | 0.0 | 80.77 Neigh | 0.030647 | 0.030647 | 0.030647 | 0.0 | 6.24 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 2.56 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.12 Other | | 0.05051 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1578052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578052 -439.02199 -439.02199 -203.15836 -455.12618 -215.97034 61.621426 -439.02199 0 1578100 -439.02212 -439.02212 -0.68371209 0.49017579 -2.216716 -0.32459609 -439.02212 0 1578200 -439.02212 -439.02212 0.022486043 -0.030788871 -0.0022269139 0.10047391 -439.02212 0 1578300 -439.02212 -439.02212 -0.0027518005 -0.005291029 -0.00604425 0.0030798774 -439.02212 0 1578400 -439.02212 -439.02212 -0.0030227552 -0.00078078711 -0.0035866876 -0.0047007908 -439.02212 0 1578481 -439.02212 -439.02212 8.4997513e-07 8.6489174e-06 -3.1656954e-05 2.5557962e-05 -439.02212 0 Loop time of 0.2996 on 1 procs for 429 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 = -439.021986893 -439.022117451 -439.022117451 Force two-norm initial, final = 0.62541 5.29309e-08 Force max component initial, final = 0.560595 3.89879e-08 Final line search alpha, max atom move = 1 3.89879e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25909 | 0.25909 | 0.25909 | 0.0 | 86.48 Neigh | 0.0069659 | 0.0069659 | 0.0069659 | 0.0 | 2.33 Comm | 0.0077264 | 0.0077264 | 0.0077264 | 0.0 | 2.58 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.13 Other | | 0.02536 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1578481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578481 -438.98563 -438.98563 -145.06602 -562.91541 -134.37729 262.09464 -438.98563 0 1578500 -438.98639 -438.98639 4.308662 0.40586973 -2.1069987 14.627115 -438.98639 0 1578600 -438.98648 -438.98648 -22.197781 -21.217308 -21.412941 -23.963093 -438.98648 0 1578700 -438.98649 -438.98649 2.5649502 0.83467673 -0.036621509 6.8967955 -438.98649 0 1578800 -438.98649 -438.98649 2.2960836 1.7374079 0.7821673 4.3686757 -438.98649 0 1578900 -438.9865 -438.9865 0.17960934 0.27526906 -0.19165378 0.45521273 -438.9865 0 1578958 -438.9865 -438.9865 0.0055565302 0.0015090392 -0.021274726 0.036435277 -438.9865 0 Loop time of 0.48255 on 1 procs for 477 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.985625197 -438.98649504 -438.98649504 Force two-norm initial, final = 0.78887 5.27334e-05 Force max component initial, final = 0.693276 4.4854e-05 Final line search alpha, max atom move = 1 4.4854e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36464 | 0.36464 | 0.36464 | 0.0 | 75.57 Neigh | 0.051438 | 0.051438 | 0.051438 | 0.0 | 10.66 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 5.59 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.03897 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 138 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 : 1578958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578958 -438.91759 -438.91759 -4.7469719 -439.3509 -79.597513 504.7075 -438.91759 0 1579000 -438.91923 -438.91923 -10.31682 -9.3006907 -2.1787438 -19.471025 -438.91923 0 1579100 -438.91934 -438.91934 9.2741844 9.4048628 16.559939 1.857751 -438.91934 0 1579200 -438.91934 -438.91934 4.1225948 3.5373681 4.9930197 3.8373966 -438.91934 0 1579300 -438.91934 -438.91934 0.47914604 0.49114266 0.33842789 0.60786757 -438.91934 0 1579400 -438.91934 -438.91934 -0.0077973431 0.065718089 -0.077282389 -0.011827729 -438.91934 0 1579500 -438.91934 -438.91934 8.8702122e-05 0.08073952 -0.040311291 -0.040162123 -438.91934 0 1579600 -438.91934 -438.91934 0.050985515 0.044480519 0.071105521 0.037370503 -438.91934 0 1579700 -438.91934 -438.91934 0.00013407331 0.0015809263 -0.000163385 -0.0010153213 -438.91934 0 1579800 -438.91934 -438.91934 -4.7693082e-07 2.9914457e-05 -2.8865821e-05 -2.4794279e-06 -438.91934 0 1579900 -438.91934 -438.91934 -5.7639913e-07 1.5124795e-07 3.4042412e-07 -2.2208695e-06 -438.91934 0 1580000 -438.91934 -438.91934 -2.0711907e-08 3.6687438e-09 -2.348758e-08 -4.2316886e-08 -438.91934 0 1580100 -438.91934 -438.91934 9.789154e-10 1.1897183e-09 1.5337491e-09 2.1327872e-10 -438.91934 0 1580133 -438.91934 -438.91934 -2.0350651e-09 -2.8462822e-09 -2.1679155e-09 -1.0909976e-09 -438.91934 0 Loop time of 0.983723 on 1 procs for 1175 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 = -438.917591266 -438.919340433 -438.919340433 Force two-norm initial, final = 0.843934 4.73477e-12 Force max component initial, final = 0.621532 3.50684e-12 Final line search alpha, max atom move = 1 3.50684e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73084 | 0.73084 | 0.73084 | 0.0 | 74.29 Neigh | 0.063687 | 0.063687 | 0.063687 | 0.0 | 6.47 Comm | 0.052721 | 0.052721 | 0.052721 | 0.0 | 5.36 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.12 Other | | 0.135 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1580133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580133 -438.83116 -438.83116 1.2435417 -448.88636 -113.43993 566.05692 -438.83116 0 1580200 -438.83307 -438.83307 -2.0505628 -5.7245932 -6.5111907 6.0840953 -438.83307 0 1580300 -438.83314 -438.83314 6.5631784 10.695091 2.4289071 6.5655367 -438.83314 0 1580400 -438.83314 -438.83314 -0.30890939 -0.62980802 0.27261455 -0.5695347 -438.83314 0 1580500 -438.83314 -438.83314 0.013516966 0.0793636 -0.013229285 -0.025583417 -438.83314 0 1580600 -438.83314 -438.83314 0.036638329 0.095805002 -0.028131005 0.04224099 -438.83314 0 1580700 -438.83314 -438.83314 0.066457264 0.11017375 0.089930738 -0.00073269852 -438.83314 0 1580800 -438.83314 -438.83314 0.083973543 0.13838024 -0.039927178 0.15346757 -438.83314 0 1580900 -438.83314 -438.83314 -0.017820361 -0.011151463 -0.02249644 -0.019813179 -438.83314 0 1581000 -438.83314 -438.83314 -0.0040464548 -0.0031559355 -0.0051448143 -0.0038386145 -438.83314 0 1581100 -438.83314 -438.83314 -0.00068641537 -0.00012470411 -0.00085339159 -0.0010811504 -438.83314 0 1581200 -438.83314 -438.83314 2.7770061e-08 9.076107e-07 2.3818112e-07 -1.0624816e-06 -438.83314 0 1581300 -438.83314 -438.83314 2.2568988e-09 -1.0095908e-09 3.5971637e-09 4.1831236e-09 -438.83314 0 1581400 -438.83314 -438.83314 7.0088728e-10 -4.5792646e-10 -1.7936205e-10 2.7399503e-09 -438.83314 0 1581500 -438.83314 -438.83314 -1.8785933e-09 -3.0788476e-09 -9.7775287e-10 -1.5791795e-09 -438.83314 0 1581599 -438.83314 -438.83314 -4.0226173e-09 -2.444344e-09 -2.219409e-09 -7.4040988e-09 -438.83314 0 Loop time of 1.01636 on 1 procs for 1466 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 = -438.831155177 -438.833142901 -438.833142901 Force two-norm initial, final = 0.915362 1.0025e-11 Force max component initial, final = 0.697084 9.11418e-12 Final line search alpha, max atom move = 1 9.11418e-12 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.852 | 0.852 | 0.852 | 0.0 | 83.83 Neigh | 0.023794 | 0.023794 | 0.023794 | 0.0 | 2.34 Comm | 0.028115 | 0.028115 | 0.028115 | 0.0 | 2.77 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.03 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.14 Other | | 0.1108 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1581599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581599 -438.7442 -438.7442 -52.168137 -519.75968 -162.9021 526.15737 -438.7442 0 1581600 -438.74454 -438.74454 151.77972 34.262922 193.49388 227.58236 -438.74454 0 1581700 -438.7458 -438.7458 -1.8543396 4.5059935 -6.2466551 -3.8223571 -438.7458 0 1581800 -438.74582 -438.74582 -1.7004665 -1.5042343 -0.89168714 -2.705478 -438.74582 0 1581900 -438.74582 -438.74582 -0.34599804 -0.11290674 0.019474216 -0.9445616 -438.74582 0 1582000 -438.74582 -438.74582 0.2995785 0.17989558 -0.056527152 0.77536707 -438.74582 0 1582100 -438.74582 -438.74582 0.026845989 0.040930286 -0.025644666 0.065252346 -438.74582 0 1582200 -438.74582 -438.74582 0.051413125 0.02100924 0.056338473 0.076891662 -438.74582 0 1582300 -438.74582 -438.74582 0.014992162 0.034912826 0.023681212 -0.013617553 -438.74582 0 1582400 -438.74582 -438.74582 0.00031026156 0.00044602206 0.00078746871 -0.00030270609 -438.74582 0 1582500 -438.74582 -438.74582 -0.00031072768 -0.00022880221 -0.00035353443 -0.0003498464 -438.74582 0 1582600 -438.74582 -438.74582 5.8906027e-07 -2.5172892e-07 -6.3668533e-07 2.6555951e-06 -438.74582 0 1582700 -438.74582 -438.74582 6.5887648e-08 2.5651778e-08 -1.1114533e-08 1.831257e-07 -438.74582 0 1582799 -438.74582 -438.74582 -1.7677925e-09 -1.6273327e-09 -4.626302e-10 -3.2134146e-09 -438.74582 0 Loop time of 1.05059 on 1 procs for 1200 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 = -438.744196433 -438.745819901 -438.745819901 Force two-norm initial, final = 0.943638 4.75012e-12 Force max component initial, final = 0.647963 3.95558e-12 Final line search alpha, max atom move = 1 3.95558e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78671 | 0.78671 | 0.78671 | 0.0 | 74.88 Neigh | 0.087873 | 0.087873 | 0.087873 | 0.0 | 8.36 Comm | 0.038207 | 0.038207 | 0.038207 | 0.0 | 3.64 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.12 Other | | 0.1363 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1582799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582799 -438.66643 -438.66643 -32.109582 -470.58834 -142.87719 517.13678 -438.66643 0 1582800 -438.66674 -438.66674 96.488612 10.602924 139.60844 139.25447 -438.66674 0 1582900 -438.66785 -438.66785 -2.2946191 -1.0332196 -3.7260832 -2.1245546 -438.66785 0 1583000 -438.66787 -438.66787 -0.013829072 0.34921081 -0.12529111 -0.26540691 -438.66787 0 1583100 -438.66787 -438.66787 -0.24029609 0.093950301 -0.73867015 -0.076168405 -438.66787 0 1583200 -438.66787 -438.66787 0.11133883 0.12092023 0.078525969 0.13457029 -438.66787 0 1583300 -438.66787 -438.66787 -0.0043837446 -0.010563638 0.0058310258 -0.0084186215 -438.66787 0 1583400 -438.66787 -438.66787 -0.0079372302 -0.0098757991 -0.0079687026 -0.0059671889 -438.66787 0 1583500 -438.66787 -438.66787 -8.6531334e-05 0.0010798498 -0.0010948679 -0.00024457587 -438.66787 0 1583600 -438.66787 -438.66787 -2.4555136e-08 7.0904622e-10 -7.794103e-09 -6.6580351e-08 -438.66787 0 1583700 -438.66787 -438.66787 1.344347e-08 4.5152644e-08 -1.0755426e-08 5.9331929e-09 -438.66787 0 1583793 -438.66787 -438.66787 1.6217675e-09 3.4895327e-09 1.746026e-09 -3.7025628e-10 -438.66787 0 Loop time of 0.891896 on 1 procs for 994 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.666431988 -438.667871292 -438.667871292 Force two-norm initial, final = 0.889847 5.01782e-12 Force max component initial, final = 0.636851 4.29918e-12 Final line search alpha, max atom move = 1 4.29918e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7607 | 0.7607 | 0.7607 | 0.0 | 85.29 Neigh | 0.024775 | 0.024775 | 0.024775 | 0.0 | 2.78 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 2.19 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.11 Other | | 0.08572 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 98 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 : 1583793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583793 -438.60033 -438.60033 39.212412 -339.14696 -74.653766 531.43796 -438.60033 0 1583800 -438.60138 -438.60138 -180.82558 -155.93784 -232.90952 -153.62939 -438.60138 0 1583900 -438.60173 -438.60173 -3.391228 -6.5243231 -7.5684258 3.9190648 -438.60173 0 1584000 -438.60176 -438.60176 -0.28043962 0.081160076 0.18918478 -1.1116637 -438.60176 0 1584100 -438.60176 -438.60176 0.39475534 0.45363972 0.76296268 -0.032336395 -438.60176 0 1584200 -438.60176 -438.60176 0.030096702 0.24459133 -0.042932728 -0.1113685 -438.60176 0 1584300 -438.60176 -438.60176 -0.014250486 -0.032482628 0.017609783 -0.027878613 -438.60176 0 1584355 -438.60176 -438.60176 0.022323651 0.013814489 0.027749408 0.025407057 -438.60176 0 Loop time of 0.373883 on 1 procs for 562 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 = -438.600328305 -438.601758164 -438.601758164 Force two-norm initial, final = 0.795225 5.25334e-05 Force max component initial, final = 0.654467 3.4174e-05 Final line search alpha, max atom move = 1 3.4174e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23403 | 0.23403 | 0.23403 | 0.0 | 62.59 Neigh | 0.093773 | 0.093773 | 0.093773 | 0.0 | 25.08 Comm | 0.012485 | 0.012485 | 0.012485 | 0.0 | 3.34 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.04 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.14 Other | | 0.03295 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1584355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584355 -438.54738 -438.54738 72.621939 -240.05759 -29.342146 487.26555 -438.54738 0 1584400 -438.54847 -438.54847 2.984628 0.39404336 0.070884871 8.4889558 -438.54847 0 1584500 -438.54854 -438.54854 0.12474508 -1.5729341 -0.31200033 2.2591697 -438.54854 0 1584600 -438.54855 -438.54855 -0.19368385 -0.20010784 -0.18054044 -0.20040328 -438.54855 0 1584700 -438.54855 -438.54855 -0.43521191 -0.79252049 -0.51009814 -0.0030170867 -438.54855 0 1584800 -438.54855 -438.54855 -0.041321886 -0.0076337329 -0.007922522 -0.1084094 -438.54855 0 1584838 -438.54855 -438.54855 -0.028762563 -0.0071611534 -0.065885285 -0.013241249 -438.54855 0 Loop time of 0.444757 on 1 procs for 483 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 = -438.547380329 -438.548552684 -438.548552684 Force two-norm initial, final = 0.683331 8.97282e-05 Force max component initial, final = 0.600098 8.11446e-05 Final line search alpha, max atom move = 1 8.11446e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34349 | 0.34349 | 0.34349 | 0.0 | 77.23 Neigh | 0.039948 | 0.039948 | 0.039948 | 0.0 | 8.98 Comm | 0.012309 | 0.012309 | 0.012309 | 0.0 | 2.77 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.12 Other | | 0.04836 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 120 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 : 1584838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584838 -438.50874 -438.50874 74.183378 -160.27784 -14.231332 397.05931 -438.50874 0 1584900 -438.50949 -438.50949 25.387699 5.4514502 32.31837 38.393278 -438.50949 0 1585000 -438.50951 -438.50951 -1.8039374 -1.3886501 -2.7573195 -1.2658426 -438.50951 0 1585100 -438.50951 -438.50951 -0.037543477 -0.76511271 1.3911203 -0.73863799 -438.50951 0 1585200 -438.50951 -438.50951 0.24369692 0.36283029 0.14442671 0.22383375 -438.50951 0 1585300 -438.50951 -438.50951 0.014624504 0.022168391 0.0088899543 0.012815166 -438.50951 0 1585400 -438.50951 -438.50951 0.00010498032 5.6137786e-05 6.6711269e-05 0.0001920919 -438.50951 0 1585500 -438.50951 -438.50951 0.00093182784 0.00056305324 0.0013651503 0.00086728 -438.50951 0 1585600 -438.50951 -438.50951 2.3272041e-06 2.2552253e-06 2.3374157e-06 2.3889714e-06 -438.50951 0 1585636 -438.50951 -438.50951 -1.0830331e-09 -1.5719128e-08 4.2320627e-08 -2.9850598e-08 -438.50951 0 Loop time of 0.564294 on 1 procs for 798 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 = -438.508736184 -438.509511513 -438.509511513 Force two-norm initial, final = 0.539202 6.95168e-11 Force max component initial, final = 0.489037 5.21263e-11 Final line search alpha, max atom move = 1 5.21263e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44976 | 0.44976 | 0.44976 | 0.0 | 79.70 Neigh | 0.048246 | 0.048246 | 0.048246 | 0.0 | 8.55 Comm | 0.016223 | 0.016223 | 0.016223 | 0.0 | 2.87 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.14 Other | | 0.04914 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 88 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 : 1585636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585636 -438.48424 -438.48424 48.963217 -103.37752 -15.311764 265.57894 -438.48424 0 1585700 -438.48459 -438.48459 -2.328205 -4.11716 -1.4436537 -1.4238014 -438.48459 0 1585800 -438.48461 -438.48461 -1.8817821 -3.8553458 0.95654537 -2.746546 -438.48461 0 1585900 -438.48461 -438.48461 -0.012395923 -0.11850265 0.25398286 -0.17266798 -438.48461 0 1586000 -438.48461 -438.48461 0.0018805103 0.0091378752 0.0094298562 -0.0129262 -438.48461 0 1586100 -438.48461 -438.48461 -0.014847633 -0.014598162 -0.01371621 -0.016228528 -438.48461 0 1586200 -438.48461 -438.48461 -0.00021529252 0.004440656 0.011941919 -0.017028453 -438.48461 0 1586300 -438.48461 -438.48461 0.0051125319 0.010595016 0.006536787 -0.0017942072 -438.48461 0 1586400 -438.48461 -438.48461 2.1367569e-05 2.2628213e-05 4.1052838e-05 4.2165756e-07 -438.48461 0 1586500 -438.48461 -438.48461 9.6209302e-08 6.8749377e-07 -2.5084119e-07 -1.4802468e-07 -438.48461 0 1586600 -438.48461 -438.48461 -4.3942323e-09 -7.0050713e-09 2.060412e-09 -8.2380377e-09 -438.48461 0 1586657 -438.48461 -438.48461 -1.411467e-09 1.1942072e-10 -2.0891694e-09 -2.2646522e-09 -438.48461 0 Loop time of 0.684493 on 1 procs for 1021 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.484241993 -438.484610359 -438.484610359 Force two-norm initial, final = 0.359866 4.36272e-12 Force max component initial, final = 0.32712 2.78916e-12 Final line search alpha, max atom move = 1 2.78916e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5646 | 0.5646 | 0.5646 | 0.0 | 82.48 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 3.51 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 2.80 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.13 Other | | 0.07559 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 102 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 : 1586657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586657 -438.47277 -438.47277 17.91905 -55.29986 -12.488226 121.54524 -438.47277 0 1586700 -438.47286 -438.47286 -3.3188213 -2.3503129 -6.3253961 -1.2807548 -438.47286 0 1586800 -438.47286 -438.47286 -0.43098318 -0.6184448 -0.27973274 -0.39477202 -438.47286 0 1586900 -438.47286 -438.47286 -0.0052038059 -0.31532491 0.52260363 -0.22289014 -438.47286 0 1587000 -438.47286 -438.47286 0.071254245 0.0090086755 0.10119948 0.10355458 -438.47286 0 1587100 -438.47286 -438.47286 -0.014342164 -0.053429838 0.00089448038 0.009508864 -438.47286 0 1587200 -438.47286 -438.47286 -0.0095811242 -0.0096637558 -0.0088862577 -0.010193359 -438.47286 0 1587300 -438.47286 -438.47286 -0.0058784697 -0.0037302885 -0.0067617851 -0.0071433354 -438.47286 0 1587400 -438.47286 -438.47286 0.0065616148 0.0098582167 0.0025143235 0.0073123043 -438.47286 0 1587438 -438.47286 -438.47286 -6.8623173e-05 -0.00012536697 -0.00017716408 9.6661527e-05 -438.47286 0 Loop time of 0.58297 on 1 procs for 781 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 = -438.47276887 -438.472862668 -438.472862668 Force two-norm initial, final = 0.169693 3.20024e-07 Force max component initial, final = 0.149716 2.18229e-07 Final line search alpha, max atom move = 1 2.18229e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48878 | 0.48878 | 0.48878 | 0.0 | 83.84 Neigh | 0.010916 | 0.010916 | 0.010916 | 0.0 | 1.87 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 2.62 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.13 Other | | 0.06706 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1587438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587438 -438.47353 -438.47353 -0.50237214 3.7272383 1.010782 -6.2451367 -438.47353 0 1587500 -438.47355 -438.47355 -0.73016003 1.284158 -0.62831005 -2.8463281 -438.47355 0 1587600 -438.47355 -438.47355 0.26587049 0.30898481 0.13367862 0.35494804 -438.47355 0 1587700 -438.47355 -438.47355 0.092208687 -0.017236204 0.10557305 0.18828922 -438.47355 0 1587800 -438.47355 -438.47355 -0.11608586 -0.10778151 -0.085769228 -0.15470683 -438.47355 0 1587900 -438.47355 -438.47355 0.013597469 0.019443456 0.017796964 0.0035519876 -438.47355 0 1588000 -438.47355 -438.47355 -0.00023677394 -0.00084918291 -0.0014230488 0.0015619099 -438.47355 0 1588100 -438.47355 -438.47355 -0.00088292697 -0.00018048025 -0.0010259868 -0.0014423138 -438.47355 0 1588200 -438.47355 -438.47355 -7.9103705e-07 -4.0641774e-08 -2.0499785e-06 -2.8249082e-07 -438.47355 0 1588300 -438.47355 -438.47355 -7.7573196e-08 -2.9970904e-07 -1.709668e-08 8.408613e-08 -438.47355 0 1588400 -438.47355 -438.47355 4.789744e-09 7.8876899e-09 7.138034e-09 -6.564918e-10 -438.47355 0 1588500 -438.47355 -438.47355 -2.9900399e-09 -6.5947499e-09 -1.6712634e-09 -7.041065e-10 -438.47355 0 1588534 -438.47355 -438.47355 -3.800789e-09 -3.739179e-09 -4.0260397e-09 -3.6371482e-09 -438.47355 0 Loop time of 0.978858 on 1 procs for 1096 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 = -438.473527625 -438.473546977 -438.473546977 Force two-norm initial, final = 0.0197728 8.22781e-12 Force max component initial, final = 0.00769272 4.95925e-12 Final line search alpha, max atom move = 1 4.95925e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83337 | 0.83337 | 0.83337 | 0.0 | 85.14 Neigh | 0.0026097 | 0.0026097 | 0.0026097 | 0.0 | 0.27 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 1.91 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.10 Other | | 0.123 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1588534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588534 -438.4866 -438.4866 -18.88908 61.838355 14.157233 -132.66283 -438.4866 0 1588600 -438.4867 -438.4867 7.7757613 1.5837428 13.802825 7.9407159 -438.4867 0 1588700 -438.48671 -438.48671 0.54684639 0.59218599 0.57722136 0.47113183 -438.48671 0 1588800 -438.48671 -438.48671 0.097636814 1.0316361 -0.77101431 0.032288668 -438.48671 0 1588900 -438.48671 -438.48671 -0.0025304761 0.10053388 -0.21578573 0.10766043 -438.48671 0 1589000 -438.48671 -438.48671 -0.01674566 -0.028852138 0.0058626184 -0.027247459 -438.48671 0 1589100 -438.48671 -438.48671 -0.0029717726 -0.0072945506 -0.0056727904 0.0040520231 -438.48671 0 1589137 -438.48671 -438.48671 0.00021922797 -0.00012601924 0.00079005225 -6.34909e-06 -438.48671 0 Loop time of 0.353247 on 1 procs for 603 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 = -438.486596965 -438.486707328 -438.486707328 Force two-norm initial, final = 0.185709 1.158e-06 Force max component initial, final = 0.163413 9.73164e-07 Final line search alpha, max atom move = 1 9.73164e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28019 | 0.28019 | 0.28019 | 0.0 | 79.32 Neigh | 0.011524 | 0.011524 | 0.011524 | 0.0 | 3.26 Comm | 0.024121 | 0.024121 | 0.024121 | 0.0 | 6.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.16 Other | | 0.03675 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1589137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589137 -438.51275 -438.51275 -46.928472 109.94369 17.983628 -268.71273 -438.51275 0 1589200 -438.51313 -438.51313 -6.0913643 -5.2699951 -1.3402306 -11.663867 -438.51313 0 1589300 -438.51314 -438.51314 0.4837384 1.1676863 1.2298611 -0.94633223 -438.51314 0 1589400 -438.51314 -438.51314 0.98826924 0.59989204 1.2836084 1.0813073 -438.51314 0 1589500 -438.51314 -438.51314 0.6430288 0.90801288 0.48549579 0.53557772 -438.51314 0 1589600 -438.51314 -438.51314 0.0009324466 0.00036249768 0.0077292406 -0.0052943985 -438.51314 0 1589700 -438.51314 -438.51314 8.0309227e-06 4.4413651e-05 3.1009207e-05 -5.133009e-05 -438.51314 0 1589800 -438.51314 -438.51314 8.0092835e-08 1.6997049e-07 5.2576815e-07 -4.5546013e-07 -438.51314 0 1589900 -438.51314 -438.51314 -4.0529507e-09 -3.1288733e-09 -5.3331796e-09 -3.6967991e-09 -438.51314 0 1589943 -438.51314 -438.51314 6.4580133e-10 1.8421588e-08 -5.0075275e-09 -1.1476656e-08 -438.51314 0 Loop time of 0.708793 on 1 procs for 806 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.5127501 -438.513142439 -438.513142439 Force two-norm initial, final = 0.366385 2.79353e-11 Force max component initial, final = 0.330992 2.26877e-11 Final line search alpha, max atom move = 1 2.26877e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57965 | 0.57965 | 0.57965 | 0.0 | 81.78 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 3.13 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 2.22 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.11 Other | | 0.09031 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1589943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589943 -438.55301 -438.55301 -66.43974 167.77345 19.463125 -386.5558 -438.55301 0 1590000 -438.55376 -438.55376 3.6315434 8.127612 2.914809 -0.1477908 -438.55376 0 1590100 -438.55379 -438.55379 -25.343668 -26.759092 -13.3987 -35.873212 -438.55379 0 1590200 -438.55379 -438.55379 -0.37937577 -0.86116519 -0.22234203 -0.054620103 -438.55379 0 1590300 -438.55379 -438.55379 0.47249364 0.45569068 0.54281387 0.41897637 -438.55379 0 1590400 -438.55379 -438.55379 0.0059855684 0.0019029228 0.02068723 -0.0046334479 -438.55379 0 1590500 -438.55379 -438.55379 0.012643226 -0.018968733 0.060830674 -0.0039322615 -438.55379 0 1590560 -438.55379 -438.55379 0.0066415042 0.0058712382 0.010924984 0.0031282901 -438.55379 0 Loop time of 0.652226 on 1 procs for 617 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.553008055 -438.553791107 -438.553791107 Force two-norm initial, final = 0.530365 1.67561e-05 Force max component initial, final = 0.476127 1.34559e-05 Final line search alpha, max atom move = 1 1.34559e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50429 | 0.50429 | 0.50429 | 0.0 | 77.32 Neigh | 0.040052 | 0.040052 | 0.040052 | 0.0 | 6.14 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 2.10 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.10 Other | | 0.0934 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1590560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590560 -438.60738 -438.60738 -59.157369 247.60593 36.959125 -462.03716 -438.60738 0 1590600 -438.60844 -438.60844 -69.852529 -61.554738 -86.922129 -61.080719 -438.60844 0 1590700 -438.60852 -438.60852 -2.0600364 2.3996028 -4.0968377 -4.4828744 -438.60852 0 1590800 -438.60852 -438.60852 -0.055384264 -0.056767889 0.03574359 -0.14512849 -438.60852 0 1590847 -438.60852 -438.60852 -0.011355378 -0.0076456452 -0.082580455 0.056159967 -438.60852 0 Loop time of 0.345223 on 1 procs for 287 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 = -438.607383076 -438.608523407 -438.608523407 Force two-norm initial, final = 0.659263 0.000144309 Force max component initial, final = 0.569062 0.000101706 Final line search alpha, max atom move = 1 0.000101706 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24177 | 0.24177 | 0.24177 | 0.0 | 70.03 Neigh | 0.061695 | 0.061695 | 0.061695 | 0.0 | 17.87 Comm | 0.0074043 | 0.0074043 | 0.0074043 | 0.0 | 2.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.08 Other | | 0.03404 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 95 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 : 1590847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590847 -438.67468 -438.67468 -17.274121 352.5461 84.206692 -488.57515 -438.67468 0 1590900 -438.67593 -438.67593 -22.396825 -9.5883757 6.1776184 -63.779716 -438.67593 0 1591000 -438.67602 -438.67602 -1.3964511 0.74036705 6.6656696 -11.59539 -438.67602 0 1591100 -438.67602 -438.67602 -0.30871545 0.75270049 0.19251772 -1.8713646 -438.67602 0 1591200 -438.67602 -438.67602 -0.035129736 0.30166557 -0.29296944 -0.11408534 -438.67602 0 1591300 -438.67602 -438.67602 -0.073049373 -0.011737204 -0.086997605 -0.12041331 -438.67602 0 1591400 -438.67602 -438.67602 -0.014437912 0.0010673253 -0.027902167 -0.016478895 -438.67602 0 1591500 -438.67602 -438.67602 -0.037793592 -0.02518408 -0.03858395 -0.049612745 -438.67602 0 1591600 -438.67602 -438.67602 -0.0012303251 -0.0048656797 0.036834216 -0.035659512 -438.67602 0 1591700 -438.67602 -438.67602 -0.00019753574 -0.00013552935 -0.00038166859 -7.5409276e-05 -438.67602 0 1591752 -438.67602 -438.67602 1.9991351e-05 2.5159619e-05 -5.8837406e-06 4.0698175e-05 -438.67602 0 Loop time of 0.895152 on 1 procs for 905 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 = -438.67468309 -438.676019586 -438.676019586 Force two-norm initial, final = 0.760521 6.11627e-08 Force max component initial, final = 0.601707 5.01369e-08 Final line search alpha, max atom move = 1 5.01369e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7224 | 0.7224 | 0.7224 | 0.0 | 80.70 Neigh | 0.03813 | 0.03813 | 0.03813 | 0.0 | 4.26 Comm | 0.046022 | 0.046022 | 0.046022 | 0.0 | 5.14 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.10 Other | | 0.08752 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1591752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591752 -438.75394 -438.75394 52.506082 477.52594 148.16244 -468.17014 -438.75394 0 1591800 -438.75519 -438.75519 -11.46151 -9.2068919 -12.064074 -13.113564 -438.75519 0 1591900 -438.75526 -438.75526 -6.240611 -7.9273233 -7.408062 -3.3864478 -438.75526 0 1592000 -438.75526 -438.75526 5.7506099 7.8683289 1.8104593 7.5730415 -438.75526 0 1592100 -438.75526 -438.75526 0.14035877 0.27424744 0.18682573 -0.039996881 -438.75526 0 1592200 -438.75526 -438.75526 -0.0090317131 -0.0047810847 -0.014689214 -0.007624841 -438.75526 0 1592206 -438.75526 -438.75526 -0.00011419254 0.00019882883 -0.0011769665 0.00063556002 -438.75526 0 Loop time of 0.505607 on 1 procs for 454 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 = -438.753941798 -438.75525753 -438.75525753 Force two-norm initial, final = 0.852419 3.66093e-06 Force max component initial, final = 0.588072 1.44948e-06 Final line search alpha, max atom move = 1 1.44948e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 76.64 Neigh | 0.077609 | 0.077609 | 0.077609 | 0.0 | 15.35 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 2.24 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.02866 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1592206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592206 -438.84164 -438.84164 51.230679 489.47707 152.3962 -488.18123 -438.84164 0 1592300 -438.84313 -438.84313 1.3994453 7.9916126 -4.5992242 0.8059475 -438.84313 0 1592400 -438.84315 -438.84315 -5.4177021 -1.4140822 -6.5664463 -8.2725777 -438.84315 0 1592500 -438.84315 -438.84315 -0.098336439 -0.16549251 -0.10091364 -0.02860316 -438.84315 0 1592600 -438.84315 -438.84315 -0.0072197163 0.041032837 -0.033244474 -0.029447512 -438.84315 0 1592679 -438.84315 -438.84315 0.0081280576 0.011669162 0.0080936819 0.0046213286 -438.84315 0 Loop time of 0.250251 on 1 procs for 473 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 = -438.841635163 -438.843148155 -438.843148155 Force two-norm initial, final = 0.881542 1.84444e-05 Force max component initial, final = 0.602789 1.43638e-05 Final line search alpha, max atom move = 1 1.43638e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18244 | 0.18244 | 0.18244 | 0.0 | 72.90 Neigh | 0.026101 | 0.026101 | 0.026101 | 0.0 | 10.43 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 4.41 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.19 Other | | 0.03011 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1592679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592679 -438.92618 -438.92618 -24.292766 384.48936 90.872711 -548.24037 -438.92618 0 1592700 -438.92775 -438.92775 -22.138936 -33.173101 14.483711 -47.727418 -438.92775 0 1592800 -438.9281 -438.9281 -16.29467 -12.265282 2.4730039 -39.091731 -438.9281 0 1592900 -438.92811 -438.92811 3.9807713 5.5872663 2.3344854 4.0205623 -438.92811 0 1593000 -438.92811 -438.92811 0.047904777 0.18519798 -0.134541 0.093057348 -438.92811 0 1593100 -438.92811 -438.92811 -0.0028556589 -0.0010690008 -0.019936818 0.012438842 -438.92811 0 1593200 -438.92811 -438.92811 -7.3226901e-05 5.2140348e-05 -0.00013613822 -0.00013568283 -438.92811 0 1593300 -438.92811 -438.92811 -3.6686287e-06 6.8042002e-07 -5.4929757e-06 -6.1933303e-06 -438.92811 0 1593400 -438.92811 -438.92811 -5.8743051e-08 1.0358947e-07 -1.9048985e-07 -8.9328772e-08 -438.92811 0 1593484 -438.92811 -438.92811 -3.0590214e-08 -1.2056945e-08 -1.0709691e-07 2.7383214e-08 -438.92811 0 Loop time of 0.766526 on 1 procs for 805 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.92617998 -438.928107544 -438.928107544 Force two-norm initial, final = 0.846053 1.37755e-10 Force max component initial, final = 0.675161 1.31894e-10 Final line search alpha, max atom move = 1 1.31894e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57844 | 0.57844 | 0.57844 | 0.0 | 75.46 Neigh | 0.066459 | 0.066459 | 0.066459 | 0.0 | 8.67 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 4.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.08736 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1593484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593484 -438.99068 -438.99068 6.1053524 424.61858 74.75021 -481.05273 -438.99068 0 1593500 -438.99208 -438.99208 -112.73271 -121.67925 -7.9120561 -208.60681 -438.99208 0 1593600 -438.99227 -438.99227 -11.032672 -13.354786 -9.8655874 -9.8776416 -438.99227 0 1593700 -438.9923 -438.9923 3.0822631 1.9350861 1.4871646 5.8245387 -438.9923 0 1593800 -438.9923 -438.9923 0.27819768 0.20670729 0.27529212 0.35259363 -438.9923 0 1593900 -438.9923 -438.9923 -0.050713662 -0.13237894 0.098277721 -0.11803976 -438.9923 0 1594000 -438.9923 -438.9923 -0.0022390217 0.0026209866 0.011451646 -0.020789697 -438.9923 0 1594100 -438.9923 -438.9923 -0.0065070883 -0.00092223341 -0.013329832 -0.0052691996 -438.9923 0 1594200 -438.9923 -438.9923 -0.0020847276 -0.0023977961 -0.0030838945 -0.00077249211 -438.9923 0 1594300 -438.9923 -438.9923 -3.5948122e-05 -4.0027761e-05 -3.2412375e-05 -3.5404228e-05 -438.9923 0 1594400 -438.9923 -438.9923 -1.3042756e-08 -1.8960992e-10 -1.4689986e-08 -2.4248672e-08 -438.9923 0 1594500 -438.9923 -438.9923 -9.277342e-10 -1.7392346e-08 -5.3788811e-09 1.9988025e-08 -438.9923 0 1594600 -438.9923 -438.9923 4.3507523e-09 -2.1117615e-09 8.5965927e-09 6.5674256e-09 -438.9923 0 1594636 -438.9923 -438.9923 5.8456133e-09 5.7826742e-09 5.5649429e-09 6.1892226e-09 -438.9923 0 Loop time of 0.792201 on 1 procs for 1152 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 = -438.990682442 -438.992299476 -438.992299476 Force two-norm initial, final = 0.806937 1.28816e-11 Force max component initial, final = 0.592405 7.62506e-12 Final line search alpha, max atom move = 1 7.62506e-12 Iterations, force evaluations = 1152 2303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54911 | 0.54911 | 0.54911 | 0.0 | 69.31 Neigh | 0.085559 | 0.085559 | 0.085559 | 0.0 | 10.80 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 2.95 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.03 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.15 Other | | 0.1328 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1594636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594636 -439.02403 -439.02403 143.45494 563.03325 145.69439 -278.36283 -439.02403 0 1594700 -439.02477 -439.02477 -11.61999 -6.7191278 -22.224836 -5.9160072 -439.02477 0 1594800 -439.0248 -439.0248 1.3106944 1.1242745 1.4480955 1.359713 -439.0248 0 1594900 -439.02481 -439.02481 -1.3430253 0.80873981 -2.654209 -2.1836066 -439.02481 0 1595000 -439.02481 -439.02481 -0.0068655116 0.14713548 0.018893629 -0.18662565 -439.02481 0 1595100 -439.02481 -439.02481 0.11352529 0.10876651 0.13516682 0.096642539 -439.02481 0 1595200 -439.02481 -439.02481 -0.0070662154 -0.022591981 -0.0063464841 0.0077398189 -439.02481 0 1595300 -439.02481 -439.02481 -0.0030596018 0.0038371427 -0.00056992526 -0.012446023 -439.02481 0 1595400 -439.02481 -439.02481 -0.00065544767 -0.0003723861 -0.0013352354 -0.00025872155 -439.02481 0 1595500 -439.02481 -439.02481 2.2048394e-06 7.7533553e-06 -1.7722757e-06 6.3343874e-07 -439.02481 0 1595600 -439.02481 -439.02481 -1.8858482e-08 -1.6166187e-08 -2.1544152e-08 -1.8865107e-08 -439.02481 0 1595668 -439.02481 -439.02481 -7.634423e-09 -9.7580818e-09 -6.4955866e-09 -6.6496006e-09 -439.02481 0 Loop time of 0.895401 on 1 procs for 1032 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 = -439.024029854 -439.024811792 -439.024811792 Force two-norm initial, final = 0.798102 1.69143e-11 Force max component initial, final = 0.693363 1.20114e-11 Final line search alpha, max atom move = 1 1.20114e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66674 | 0.66674 | 0.66674 | 0.0 | 74.46 Neigh | 0.081374 | 0.081374 | 0.081374 | 0.0 | 9.09 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 2.55 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.12 Other | | 0.1232 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1595668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595668 -439.03507 -439.03507 157.21953 399.77122 218.34656 -146.4592 -439.03507 0 1595700 -439.03526 -439.03526 -7.617193 -11.641061 -11.917025 0.70650643 -439.03526 0 1595800 -439.03529 -439.03529 -0.57733509 -0.87900293 -0.55414114 -0.2988612 -439.03529 0 1595900 -439.03529 -439.03529 -0.0089364482 -0.038153053 -0.0073986608 0.018742369 -439.03529 0 1596000 -439.03529 -439.03529 -0.015580517 -0.016258068 -0.0083253841 -0.022158099 -439.03529 0 1596100 -439.03529 -439.03529 -0.0028333813 -0.0040989569 -0.0039000374 -0.00050114949 -439.03529 0 1596200 -439.03529 -439.03529 -0.0045343699 -0.0050356254 -0.0027358756 -0.0058316088 -439.03529 0 1596237 -439.03529 -439.03529 0.00075157496 0.00065709114 0.0015018056 9.582814e-05 -439.03529 0 Loop time of 0.382164 on 1 procs for 569 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 = -439.035071743 -439.035287426 -439.035287426 Force two-norm initial, final = 0.589832 2.42303e-06 Force max component initial, final = 0.492351 1.84967e-06 Final line search alpha, max atom move = 1 1.84967e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29208 | 0.29208 | 0.29208 | 0.0 | 76.43 Neigh | 0.016075 | 0.016075 | 0.016075 | 0.0 | 4.21 Comm | 0.011205 | 0.011205 | 0.011205 | 0.0 | 2.93 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.14 Other | | 0.06216 | | | 16.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 63 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 : 1596237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596237 -439.04679 -439.04679 -57.678898 -194.02308 230.13648 -209.1501 -439.04679 0 1596300 -439.04742 -439.04742 -16.270999 18.890948 -19.835568 -47.868376 -439.04742 0 1596400 -439.04746 -439.04746 -1.308916 -1.4381458 -1.2291136 -1.2594887 -439.04746 0 1596500 -439.04747 -439.04747 -0.71943957 -7.0622274 3.7211484 1.1827603 -439.04747 0 1596600 -439.04747 -439.04747 -0.51904981 1.575844 -1.8921378 -1.2408557 -439.04747 0 1596700 -439.04747 -439.04747 0.021474613 -0.0013324424 0.030535984 0.035220298 -439.04747 0 1596800 -439.04747 -439.04747 0.0090354973 0.018805962 0.052019512 -0.043718982 -439.04747 0 1596900 -439.04747 -439.04747 0.0014634306 -0.0091563646 0.012877288 0.00066936821 -439.04747 0 1597000 -439.04747 -439.04747 1.340644e-07 9.5002579e-06 -8.0931096e-06 -1.0049551e-06 -439.04747 0 1597100 -439.04747 -439.04747 3.5294143e-08 -1.1961014e-07 7.9612894e-08 1.4587968e-07 -439.04747 0 1597122 -439.04747 -439.04747 1.1960971e-07 1.7310956e-07 5.5001622e-07 -3.6429665e-07 -439.04747 0 Loop time of 0.435814 on 1 procs for 885 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 = -439.046788074 -439.047472062 -439.047472062 Force two-norm initial, final = 0.455434 8.46242e-10 Force max component initial, final = 0.283454 6.77164e-10 Final line search alpha, max atom move = 1 6.77164e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3267 | 0.3267 | 0.3267 | 0.0 | 74.96 Neigh | 0.037307 | 0.037307 | 0.037307 | 0.0 | 8.56 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 4.26 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.20 Other | | 0.05218 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 142 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 : 1597122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597122 -439.06831 -439.06831 -249.399 -716.84752 222.84719 -254.19667 -439.06831 0 1597200 -439.06938 -439.06938 -16.678207 -2.7779665 -18.558725 -28.697931 -439.06938 0 1597300 -439.06939 -439.06939 -0.1604121 -0.20247567 0.069192994 -0.34795364 -439.06939 0 1597400 -439.06939 -439.06939 -1.816 -1.6012451 -0.76640648 -3.0803484 -439.06939 0 1597500 -439.06939 -439.06939 -0.011172745 -0.0091517249 -0.07130213 0.046935621 -439.06939 0 1597600 -439.06939 -439.06939 0.0003985808 -0.00054272376 0.00037105146 0.0013674147 -439.06939 0 1597700 -439.06939 -439.06939 -2.6304946e-06 7.791975e-06 -3.0256573e-05 1.4573115e-05 -439.06939 0 1597714 -439.06939 -439.06939 7.6022817e-05 0.00013164874 -6.1918468e-06 0.00010261156 -439.06939 0 Loop time of 0.49034 on 1 procs for 592 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 = -439.068314638 -439.069394546 -439.069394546 Force two-norm initial, final = 0.978729 2.06024e-07 Force max component initial, final = 0.882838 1.6221e-07 Final line search alpha, max atom move = 1 1.6221e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37132 | 0.37132 | 0.37132 | 0.0 | 75.73 Neigh | 0.025003 | 0.025003 | 0.025003 | 0.0 | 5.10 Comm | 0.012487 | 0.012487 | 0.012487 | 0.0 | 2.55 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.11 Other | | 0.08085 | | | 16.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1597714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597714 -439.08349 -439.08349 -190.79562 -768.8363 262.49829 -66.048832 -439.08349 0 1597800 -439.08438 -439.08438 -13.287448 -15.050911 -15.06073 -9.7507039 -439.08438 0 1597900 -439.0844 -439.0844 5.6468913 3.6315938 11.138813 2.1702669 -439.0844 0 1598000 -439.0844 -439.0844 -6.5797222 -9.3358416 -5.373308 -5.030017 -439.0844 0 1598100 -439.0844 -439.0844 0.13799217 0.1179272 0.094574972 0.20147433 -439.0844 0 1598200 -439.0844 -439.0844 -0.00069178533 0.0061967326 -0.0047518037 -0.0035202849 -439.0844 0 1598300 -439.0844 -439.0844 1.0541902e-05 8.115077e-05 8.9956101e-05 -0.00013948116 -439.0844 0 1598324 -439.0844 -439.0844 -2.216571e-06 -1.6868178e-05 2.0637984e-05 -1.0419518e-05 -439.0844 0 Loop time of 0.491228 on 1 procs for 610 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 = -439.083486075 -439.084400958 -439.084400958 Force two-norm initial, final = 1.00584 4.7309e-08 Force max component initial, final = 0.946667 2.53932e-08 Final line search alpha, max atom move = 1 2.53932e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35333 | 0.35333 | 0.35333 | 0.0 | 71.93 Neigh | 0.054427 | 0.054427 | 0.054427 | 0.0 | 11.08 Comm | 0.030527 | 0.030527 | 0.030527 | 0.0 | 6.21 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.12 Other | | 0.05227 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 135 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 : 1598324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598324 -439.07735 -439.07735 53.323058 -479.62387 352.51687 287.07617 -439.07735 0 1598400 -439.07881 -439.07881 -8.757388 -13.8717 -11.376231 -1.0242326 -439.07881 0 1598500 -439.07885 -439.07885 -7.1714765 -8.294964 -5.9319164 -7.2875491 -439.07885 0 1598600 -439.07885 -439.07885 2.0429276 2.7369798 0.89095844 2.5008445 -439.07885 0 1598700 -439.07885 -439.07885 -0.052347636 -0.28183899 0.018395941 0.10640014 -439.07885 0 1598800 -439.07885 -439.07885 -0.087397118 -0.572917 -0.14141216 0.45213781 -439.07885 0 1598900 -439.07885 -439.07885 -0.17972478 0.0070530926 0.089849611 -0.63607704 -439.07885 0 1599000 -439.07885 -439.07885 -0.0011108758 -0.0057215792 0.011107398 -0.0087184461 -439.07885 0 1599100 -439.07885 -439.07885 -0.00063916683 -0.00081511186 -0.0015078041 0.00040541545 -439.07885 0 1599200 -439.07885 -439.07885 -1.2722276e-07 6.0153429e-07 1.5503662e-06 -2.5335687e-06 -439.07885 0 1599205 -439.07885 -439.07885 3.68069e-06 3.9262259e-06 4.5567389e-06 2.559105e-06 -439.07885 0 Loop time of 0.41283 on 1 procs for 881 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 = -439.077350529 -439.078853077 -439.078853077 Force two-norm initial, final = 0.822592 8.05858e-09 Force max component initial, final = 0.590497 5.60722e-09 Final line search alpha, max atom move = 1 5.60722e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31593 | 0.31593 | 0.31593 | 0.0 | 76.53 Neigh | 0.029173 | 0.029173 | 0.029173 | 0.0 | 7.07 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 4.15 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.04 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.17 Other | | 0.04972 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 127 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 : 1599205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599205 -439.0503 -439.0503 285.75749 -98.937911 379.74714 576.46326 -439.0503 0 1599300 -439.05316 -439.05316 -25.401672 -23.682758 -14.331118 -38.191138 -439.05316 0 1599400 -439.05319 -439.05319 -0.86062972 -4.2731628 0.80378139 0.88749224 -439.05319 0 1599500 -439.05319 -439.05319 0.34847689 0.37668001 0.35010017 0.31865048 -439.05319 0 1599600 -439.05319 -439.05319 0.18894308 0.090483079 0.017714148 0.45863202 -439.05319 0 1599700 -439.05319 -439.05319 0.081097687 0.055150897 0.20187704 -0.013734876 -439.05319 0 1599800 -439.05319 -439.05319 0.053644885 0.15721244 -0.030782515 0.034504726 -439.05319 0 1599900 -439.05319 -439.05319 0.0072689249 -0.00069384863 0.0035093981 0.018991225 -439.05319 0 1600000 -439.05319 -439.05319 -6.9392744e-07 -4.6192888e-06 -9.3206133e-07 3.4695679e-06 -439.05319 0 1600100 -439.05319 -439.05319 -1.596278e-07 -1.4949441e-07 -2.7799495e-07 -5.1394028e-08 -439.05319 0 1600200 -439.05319 -439.05319 3.6719483e-09 4.843516e-09 -2.7227802e-09 8.895109e-09 -439.05319 0 1600300 -439.05319 -439.05319 5.3863896e-10 -1.27188e-09 -4.2999417e-09 7.1877386e-09 -439.05319 0 1600305 -439.05319 -439.05319 -6.7789442e-09 -3.0045347e-09 -7.264783e-09 -1.0067515e-08 -439.05319 0 Loop time of 0.624633 on 1 procs for 1100 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.050299802 -439.053194832 -439.053194832 Force two-norm initial, final = 0.880115 1.58028e-11 Force max component initial, final = 0.709782 1.23953e-11 Final line search alpha, max atom move = 1 1.23953e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43945 | 0.43945 | 0.43945 | 0.0 | 70.35 Neigh | 0.077707 | 0.077707 | 0.077707 | 0.0 | 12.44 Comm | 0.022456 | 0.022456 | 0.022456 | 0.0 | 3.60 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.04 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.18 Other | | 0.0837 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1600305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600305 -439.09539 -439.09539 -292.8946 -283.22994 -103.63139 -491.82247 -439.09539 0 1600400 -439.09727 -439.09727 20.243541 39.624291 6.0824772 15.023854 -439.09727 0 1600500 -439.09731 -439.09731 -3.7043886 5.5849363 -6.3607061 -10.337396 -439.09731 0 1600600 -439.09732 -439.09732 0.79415795 1.2432435 0.87976721 0.25946316 -439.09732 0 1600700 -439.09732 -439.09732 0.0041507401 -0.3555344 0.11415715 0.25382947 -439.09732 0 1600800 -439.09732 -439.09732 -0.0094860207 -0.00030198005 0.017243119 -0.045399202 -439.09732 0 1600900 -439.09732 -439.09732 -0.00037874395 0.0035666544 0.0052238606 -0.0099267469 -439.09732 0 1601000 -439.09732 -439.09732 -0.00028502697 0.0017345895 -0.00079316646 -0.0017965039 -439.09732 0 1601100 -439.09732 -439.09732 -7.6580397e-09 9.7648711e-07 -8.7319557e-07 -1.2626566e-07 -439.09732 0 1601197 -439.09732 -439.09732 8.1082938e-09 1.2101791e-08 1.6458624e-08 -4.235533e-09 -439.09732 0 Loop time of 0.447201 on 1 procs for 892 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 = -439.095390869 -439.097317517 -439.097317517 Force two-norm initial, final = 0.726026 2.70499e-11 Force max component initial, final = 0.605704 2.02638e-11 Final line search alpha, max atom move = 1 2.02638e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33853 | 0.33853 | 0.33853 | 0.0 | 75.70 Neigh | 0.029227 | 0.029227 | 0.029227 | 0.0 | 6.54 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 4.31 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.20 Other | | 0.05911 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1601197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601197 -439.0552 -439.0552 469.52481 146.89989 508.87237 752.80218 -439.0552 0 1601200 -439.05548 -439.05548 107.01072 119.89324 134.71633 66.422599 -439.05548 0 1601300 -439.05953 -439.05953 -24.272174 -12.074362 -15.064514 -45.677644 -439.05953 0 1601400 -439.05959 -439.05959 -3.374664 -6.9538089 -22.18214 19.011957 -439.05959 0 1601500 -439.05959 -439.05959 -0.020627327 0.010272309 1.1928455 -1.2649998 -439.05959 0 1601600 -439.0596 -439.0596 0.041319402 -0.023977332 0.73640953 -0.58847399 -439.0596 0 1601680 -439.0596 -439.0596 -0.0007511402 0.0059639229 -0.016146269 0.0079289257 -439.0596 0 Loop time of 0.282523 on 1 procs for 483 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 = -439.055195132 -439.059595614 -439.059595614 Force two-norm initial, final = 1.1597 4.27546e-05 Force max component initial, final = 0.926923 1.98807e-05 Final line search alpha, max atom move = 1 1.98807e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18907 | 0.18907 | 0.18907 | 0.0 | 66.92 Neigh | 0.034941 | 0.034941 | 0.034941 | 0.0 | 12.37 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 4.14 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.16 Other | | 0.04627 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 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 : 1601680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601680 -439.00785 -439.00785 342.35899 83.204528 295.29039 648.58206 -439.00785 0 1601700 -439.01057 -439.01057 -38.898294 -12.131848 -57.693029 -46.870005 -439.01057 0 1601800 -439.01095 -439.01095 -92.732184 -107.98672 -71.526348 -98.683489 -439.01095 0 1601900 -439.01101 -439.01101 1.9125094 2.7405173 1.6358967 1.361114 -439.01101 0 1602000 -439.01101 -439.01101 -0.27743424 -0.029635831 0.71431968 -1.5169866 -439.01101 0 1602100 -439.01101 -439.01101 -0.0067282054 -0.058661769 0.043863768 -0.0053866148 -439.01101 0 1602200 -439.01101 -439.01101 -0.080870155 -0.12055358 0.0094946193 -0.13155151 -439.01101 0 1602300 -439.01101 -439.01101 -0.030532912 0.011475042 -0.018284839 -0.084788939 -439.01101 0 1602400 -439.01101 -439.01101 -0.0025513455 -0.23340368 0.24181678 -0.016067139 -439.01101 0 1602458 -439.01101 -439.01101 -0.00076516618 -0.0016141837 0.001343221 -0.0020245359 -439.01101 0 Loop time of 0.800964 on 1 procs for 778 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 = -439.007853203 -439.011014888 -439.011014888 Force two-norm initial, final = 0.907922 4.80318e-06 Force max component initial, final = 0.798864 2.49354e-06 Final line search alpha, max atom move = 1 2.49354e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53877 | 0.53877 | 0.53877 | 0.0 | 67.27 Neigh | 0.099032 | 0.099032 | 0.099032 | 0.0 | 12.36 Comm | 0.057153 | 0.057153 | 0.057153 | 0.0 | 7.14 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.10 Other | | 0.1051 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 152 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 : 1602458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602458 -438.95414 -438.95414 29.387619 -220.59654 -44.820406 353.5798 -438.95414 0 1602500 -438.95513 -438.95513 71.647791 67.528382 105.40845 42.006541 -438.95513 0 1602600 -438.95519 -438.95519 -14.120953 8.4606662 -28.076438 -22.747087 -438.95519 0 1602700 -438.9552 -438.9552 8.4212946 9.2352226 18.788645 -2.7599839 -438.9552 0 1602800 -438.95521 -438.95521 -0.019952367 0.29462617 0.1208893 -0.47537257 -438.95521 0 1602900 -438.95521 -438.95521 -0.039189088 -0.046320164 -0.030704797 -0.040542302 -438.95521 0 1603000 -438.95521 -438.95521 -0.0085681171 -0.015384121 5.5892531e-05 -0.010376123 -438.95521 0 1603042 -438.95521 -438.95521 -0.02706813 -0.037310748 -0.020505703 -0.023387939 -438.95521 0 Loop time of 0.469766 on 1 procs for 584 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 = -438.95414271 -438.955209676 -438.955209676 Force two-norm initial, final = 0.52913 6.15008e-05 Force max component initial, final = 0.435613 4.59785e-05 Final line search alpha, max atom move = 1 4.59785e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32393 | 0.32393 | 0.32393 | 0.0 | 68.95 Neigh | 0.067841 | 0.067841 | 0.067841 | 0.0 | 14.44 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 2.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.12 Other | | 0.06388 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1603042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603042 -438.89985 -438.89985 -185.41453 -425.66836 -262.63096 132.05573 -438.89985 0 1603100 -438.90004 -438.90004 2.9479672 2.7084781 5.1183549 1.0170685 -438.90004 0 1603200 -438.90004 -438.90004 -0.93633411 -0.93801633 -3.231947 1.360961 -438.90004 0 1603300 -438.90004 -438.90004 -0.084438222 -0.59582938 0.0073146421 0.33520007 -438.90004 0 1603400 -438.90004 -438.90004 -0.021679592 -0.025051668 -0.023745573 -0.016241535 -438.90004 0 1603500 -438.90004 -438.90004 6.8135328e-07 2.5569254e-06 7.5091605e-07 -1.2637816e-06 -438.90004 0 1603529 -438.90004 -438.90004 3.97888e-08 3.7568564e-07 -7.8143419e-07 5.2511495e-07 -438.90004 0 Loop time of 0.304541 on 1 procs for 487 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 = -438.899847437 -438.900044865 -438.900044865 Force two-norm initial, final = 0.63816 1.57032e-09 Force max component initial, final = 0.524445 9.62757e-10 Final line search alpha, max atom move = 1 9.62757e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2138 | 0.2138 | 0.2138 | 0.0 | 70.21 Neigh | 0.019856 | 0.019856 | 0.019856 | 0.0 | 6.52 Comm | 0.0095184 | 0.0095184 | 0.0095184 | 0.0 | 3.13 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.15 Other | | 0.06082 | | | 19.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1603529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603529 -438.85198 -438.85198 -215.36859 -426.6268 -286.30062 66.821664 -438.85198 0 1603600 -438.85208 -438.85208 -0.1883999 -0.22802099 0.068764785 -0.4059435 -438.85208 0 1603700 -438.85208 -438.85208 0.048799041 0.099201453 0.036213753 0.010981918 -438.85208 0 1603800 -438.85208 -438.85208 0.0079526041 0.033819188 -0.015955408 0.0059940326 -438.85208 0 1603900 -438.85208 -438.85208 0.0050060093 0.0052425609 0.005264693 0.0045107739 -438.85208 0 1604000 -438.85208 -438.85208 1.409478e-07 2.473962e-07 6.9300892e-09 1.685171e-07 -438.85208 0 1604005 -438.85208 -438.85208 2.7501276e-08 1.9962156e-07 2.7794812e-07 -3.9506585e-07 -438.85208 0 Loop time of 0.446074 on 1 procs for 476 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 = -438.851980536 -438.852084027 -438.852084027 Force two-norm initial, final = 0.63834 7.3306e-10 Force max component initial, final = 0.525569 4.86516e-10 Final line search alpha, max atom move = 1 4.86516e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32718 | 0.32718 | 0.32718 | 0.0 | 73.35 Neigh | 0.0071261 | 0.0071261 | 0.0071261 | 0.0 | 1.60 Comm | 0.055987 | 0.055987 | 0.055987 | 0.0 | 12.55 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.13 Other | | 0.05512 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1604005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604005 -438.81481 -438.81481 -153.69141 -311.53393 -220.94044 71.400127 -438.81481 0 1604100 -438.81487 -438.81487 0.53047972 1.5316246 0.61522191 -0.55540734 -438.81487 0 1604200 -438.81487 -438.81487 0.064839714 0.035989983 -0.051512423 0.21004158 -438.81487 0 1604300 -438.81487 -438.81487 -0.18536472 -0.14037858 -0.11798674 -0.29772883 -438.81487 0 1604400 -438.81487 -438.81487 0.0018497578 0.0069275707 -9.1557746e-05 -0.0012867394 -438.81487 0 1604500 -438.81487 -438.81487 3.8882423e-05 0.00012844521 7.4362246e-05 -8.6160186e-05 -438.81487 0 1604600 -438.81487 -438.81487 2.002996e-05 2.5958761e-05 2.237243e-05 1.1758688e-05 -438.81487 0 1604700 -438.81487 -438.81487 3.7092115e-07 -7.9949097e-08 7.7381949e-08 1.1153306e-06 -438.81487 0 1604733 -438.81487 -438.81487 4.4986826e-09 -1.7972213e-08 -2.9645089e-09 3.443277e-08 -438.81487 0 Loop time of 0.577166 on 1 procs for 728 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 = -438.814808136 -438.814873364 -438.814873364 Force two-norm initial, final = 0.478683 5.74511e-11 Force max component initial, final = 0.383735 4.24015e-11 Final line search alpha, max atom move = 1 4.24015e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45095 | 0.45095 | 0.45095 | 0.0 | 78.13 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 3.91 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 2.71 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.08716 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1604733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604733 -438.79147 -438.79147 -90.951097 -184.08419 -146.10242 57.333325 -438.79147 0 1604800 -438.79149 -438.79149 -4.7950307 -2.989924 -7.7775458 -3.6176222 -438.79149 0 1604900 -438.7915 -438.7915 -0.047533585 0.020812099 -0.089787991 -0.073624863 -438.7915 0 1605000 -438.7915 -438.7915 -0.0018322118 0.016041692 -0.01778016 -0.0037581672 -438.7915 0 1605100 -438.7915 -438.7915 2.9072586e-05 -0.00062988453 0.0015059095 -0.00078880723 -438.7915 0 1605149 -438.7915 -438.7915 5.0419271e-09 2.4396648e-07 1.8545586e-07 -4.1429656e-07 -438.7915 0 Loop time of 0.41916 on 1 procs for 416 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.791465113 -438.791495453 -438.791495453 Force two-norm initial, final = 0.298082 1.04874e-09 Force max component initial, final = 0.226727 5.10181e-10 Final line search alpha, max atom move = 1 5.10181e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36326 | 0.36326 | 0.36326 | 0.0 | 86.66 Neigh | 0.0068166 | 0.0068166 | 0.0068166 | 0.0 | 1.63 Comm | 0.0078554 | 0.0078554 | 0.0078554 | 0.0 | 1.87 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.09 Other | | 0.04076 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1605149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605149 -438.78418 -438.78418 -26.212903 -54.95245 -49.54389 25.857632 -438.78418 0 1605200 -438.78418 -438.78418 2.4547309 1.954512 3.5531413 1.8565394 -438.78418 0 1605300 -438.78418 -438.78418 -0.36461797 -1.1340469 -0.19203116 0.23222416 -438.78418 0 1605400 -438.78418 -438.78418 -0.12093267 0.032362835 -0.092356666 -0.30280417 -438.78418 0 1605500 -438.78418 -438.78418 -0.030358141 -0.053466697 0.017863302 -0.055471028 -438.78418 0 1605600 -438.78418 -438.78418 -0.073930085 -0.060546087 -0.074609942 -0.086634225 -438.78418 0 1605700 -438.78418 -438.78418 -0.0053813248 -0.0013920146 -0.0030829004 -0.011669059 -438.78418 0 1605800 -438.78418 -438.78418 -7.8129462e-05 -0.0001829885 -0.00012614162 7.4741741e-05 -438.78418 0 1605900 -438.78418 -438.78418 -2.2240808e-05 -2.1025187e-05 -2.3867782e-05 -2.1829456e-05 -438.78418 0 1605919 -438.78418 -438.78418 6.8201629e-08 -1.1816394e-07 3.8175233e-09 3.189513e-07 -438.78418 0 Loop time of 0.553237 on 1 procs for 770 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 = -438.784175129 -438.784181122 -438.784181122 Force two-norm initial, final = 0.0967085 4.29639e-10 Force max component initial, final = 0.0676785 3.92793e-10 Final line search alpha, max atom move = 1 3.92793e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44243 | 0.44243 | 0.44243 | 0.0 | 79.97 Neigh | 0.0028431 | 0.0028431 | 0.0028431 | 0.0 | 0.51 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.26 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.0947 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1605919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605919 -438.79359 -438.79359 40.250129 71.695216 63.13586 -14.08069 -438.79359 0 1606000 -438.79359 -438.79359 0.060895744 -0.035610981 0.2614769 -0.043178684 -438.79359 0 1606065 -438.79359 -438.79359 -0.086309587 -0.067846824 -0.11254292 -0.078539015 -438.79359 0 Loop time of 0.065872 on 1 procs for 146 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.793590179 -438.79359467 -438.79359467 Force two-norm initial, final = 0.119005 0.000194727 Force max component initial, final = 0.0882973 0.000138603 Final line search alpha, max atom move = 1 0.000138603 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054065 | 0.054065 | 0.054065 | 0.0 | 82.08 Neigh | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 1.50 Comm | 0.0024486 | 0.0024486 | 0.0024486 | 0.0 | 3.72 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.22 Other | | 0.008211 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1606065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606065 -438.8188 -438.8188 105.44457 200.20379 156.50781 -40.377889 -438.8188 0 1606100 -438.81882 -438.81882 -1.6039409 -3.0820008 -1.1575368 -0.57228499 -438.81882 0 1606200 -438.81883 -438.81883 0.37998347 0.25465604 0.11919884 0.76609555 -438.81883 0 1606300 -438.81883 -438.81883 -0.064220329 -0.11507007 0.15945543 -0.23704634 -438.81883 0 1606400 -438.81883 -438.81883 0.017975528 0.015893839 0.089374616 -0.051341871 -438.81883 0 1606500 -438.81883 -438.81883 0.0085920176 0.0054810154 0.0093367803 0.010958257 -438.81883 0 1606600 -438.81883 -438.81883 -1.9088835e-05 0.00049590132 -2.3556508e-05 -0.00052961131 -438.81883 0 1606700 -438.81883 -438.81883 -2.9574265e-06 -4.4951181e-06 -3.2278543e-06 -1.1493072e-06 -438.81883 0 1606800 -438.81883 -438.81883 8.4949224e-08 -2.7850377e-07 3.4464374e-07 1.887077e-07 -438.81883 0 1606900 -438.81883 -438.81883 1.5648321e-08 1.1596107e-08 1.3317871e-08 2.2030984e-08 -438.81883 0 1606970 -438.81883 -438.81883 -4.8936193e-09 -1.2925979e-08 -3.139893e-09 1.3850136e-09 -438.81883 0 Loop time of 0.482315 on 1 procs for 905 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 = -438.818798848 -438.818825187 -438.818825187 Force two-norm initial, final = 0.316968 1.65814e-11 Force max component initial, final = 0.24657 1.59189e-11 Final line search alpha, max atom move = 1 1.59189e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39174 | 0.39174 | 0.39174 | 0.0 | 81.22 Neigh | 0.0045183 | 0.0045183 | 0.0045183 | 0.0 | 0.94 Comm | 0.031223 | 0.031223 | 0.031223 | 0.0 | 6.47 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.16 Other | | 0.05387 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1606970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606970 -438.85737 -438.85737 172.13041 326.68291 229.69863 -39.990292 -438.85737 0 1607000 -438.85743 -438.85743 0.91495557 1.1507904 0.7170111 0.87706517 -438.85743 0 1607100 -438.85743 -438.85743 0.02649 -0.067679158 0.020586609 0.12656255 -438.85743 0 1607200 -438.85743 -438.85743 0.17720126 0.21433565 0.33765507 -0.02038694 -438.85743 0 1607300 -438.85743 -438.85743 0.023191644 0.037369889 -0.0076920984 0.039897142 -438.85743 0 1607400 -438.85743 -438.85743 -0.0049067343 -0.0067604819 -0.00081127542 -0.0071484455 -438.85743 0 1607500 -438.85743 -438.85743 -2.682768e-05 9.1015808e-05 -0.00044614573 0.00027464688 -438.85743 0 1607600 -438.85743 -438.85743 1.456521e-06 1.1054519e-06 2.3499734e-06 9.1413769e-07 -438.85743 0 1607700 -438.85743 -438.85743 -7.7096581e-09 -1.7758614e-08 -7.6649887e-09 2.2946288e-09 -438.85743 0 1607800 -438.85743 -438.85743 -1.4274322e-09 -7.8417378e-10 -2.2132872e-09 -1.2848356e-09 -438.85743 0 1607900 -438.85743 -438.85743 -1.0786123e-09 3.9704526e-09 -8.8374693e-09 1.6311797e-09 -438.85743 0 1607913 -438.85743 -438.85743 5.4695759e-09 8.644368e-09 5.5836801e-09 2.1806796e-09 -438.85743 0 Loop time of 0.448048 on 1 procs for 943 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 = -438.857373687 -438.857429745 -438.857429745 Force two-norm initial, final = 0.49437 1.30512e-11 Force max component initial, final = 0.402366 1.06462e-11 Final line search alpha, max atom move = 1 1.06462e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37293 | 0.37293 | 0.37293 | 0.0 | 83.23 Neigh | 0.003082 | 0.003082 | 0.003082 | 0.0 | 0.69 Comm | 0.016143 | 0.016143 | 0.016143 | 0.0 | 3.60 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.04 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.19 Other | | 0.05485 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1607913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607913 -438.90627 -438.90627 232.88946 436.55178 292.38453 -30.267938 -438.90627 0 1608000 -438.90636 -438.90636 -0.13188522 -0.18641584 -0.12572811 -0.083511702 -438.90636 0 1608100 -438.90636 -438.90636 -0.064618405 0.060074827 0.24466307 -0.49859311 -438.90636 0 1608200 -438.90636 -438.90636 0.026115582 0.082507374 0.11418002 -0.11834064 -438.90636 0 1608300 -438.90636 -438.90636 -0.00023071612 -0.0081255436 0.0027792534 0.0046541419 -438.90636 0 1608400 -438.90636 -438.90636 -0.0025510619 -0.0023098615 -0.0026390249 -0.0027042992 -438.90636 0 1608500 -438.90636 -438.90636 -7.5435118e-06 -5.9995688e-06 -9.145653e-06 -7.4853137e-06 -438.90636 0 1608600 -438.90636 -438.90636 -7.433717e-09 -1.6713045e-07 -3.3936664e-08 1.7876597e-07 -438.90636 0 1608700 -438.90636 -438.90636 -4.371371e-09 -4.9502428e-09 -5.8991485e-09 -2.2647215e-09 -438.90636 0 1608800 -438.90636 -438.90636 -8.8606088e-10 -1.5753255e-09 1.4178656e-10 -1.2246437e-09 -438.90636 0 1608900 -438.90636 -438.90636 1.96146e-09 2.5671248e-09 1.5964559e-09 1.7207993e-09 -438.90636 0 1608928 -438.90636 -438.90636 -2.355971e-09 -2.8348863e-09 -2.6828405e-09 -1.5501862e-09 -438.90636 0 Loop time of 0.469356 on 1 procs for 1015 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 = -438.906267074 -438.90635978 -438.90635978 Force two-norm initial, final = 0.64833 5.32095e-12 Force max component initial, final = 0.537743 3.49161e-12 Final line search alpha, max atom move = 1 3.49161e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38966 | 0.38966 | 0.38966 | 0.0 | 83.02 Neigh | 0.0044465 | 0.0044465 | 0.0044465 | 0.0 | 0.95 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 3.60 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.04 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.19 Other | | 0.05727 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1608928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608928 -438.96143 -438.96143 177.49182 399.44709 244.28521 -111.25683 -438.96143 0 1609000 -438.96162 -438.96162 0.9147222 1.2167307 1.174459 0.35297686 -438.96162 0 1609100 -438.96162 -438.96162 0.085650285 0.35408548 1.6924992 -1.7896338 -438.96162 0 1609200 -438.96162 -438.96162 0.061421509 -0.44347969 0.36963009 0.25811412 -438.96162 0 1609300 -438.96162 -438.96162 -0.0010932082 0.0028769806 0.00046910342 -0.0066257087 -438.96162 0 1609400 -438.96162 -438.96162 0.00032570033 0.00099744134 0.00081118015 -0.00083152051 -438.96162 0 1609500 -438.96162 -438.96162 0.00099168564 0.0012807657 0.00081554705 0.00087874418 -438.96162 0 1609600 -438.96162 -438.96162 2.3253284e-05 0.00016850857 8.3793099e-05 -0.00018254181 -438.96162 0 1609700 -438.96162 -438.96162 3.4326757e-08 4.6136794e-08 2.0481324e-08 3.6362153e-08 -438.96162 0 1609800 -438.96162 -438.96162 -2.8743329e-10 -4.7818801e-10 -4.2676709e-11 -3.4143515e-10 -438.96162 0 1609803 -438.96162 -438.96162 3.7850425e-09 1.2623846e-08 -1.1327206e-08 1.0058488e-08 -438.96162 0 Loop time of 0.551011 on 1 procs for 875 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.961429686 -438.9616228 -438.9616228 Force two-norm initial, final = 0.594029 2.437e-11 Force max component initial, final = 0.492106 1.55498e-11 Final line search alpha, max atom move = 1 1.55498e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45541 | 0.45541 | 0.45541 | 0.0 | 82.65 Neigh | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.08 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 5.81 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.14 Other | | 0.05117 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 43 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 : 1609803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609803 -439.01496 -439.01496 -63.451076 144.31848 4.8516211 -339.52333 -439.01496 0 1609900 -439.01597 -439.01597 2.3638516 -2.8787141 4.5222043 5.4480647 -439.01597 0 1610000 -439.01598 -439.01598 0.94635301 1.1065482 0.37192153 1.3605893 -439.01598 0 1610100 -439.01598 -439.01598 -0.078275211 -0.10402364 -0.14546483 0.014662839 -439.01598 0 1610200 -439.01598 -439.01598 -0.12085121 -0.33648089 0.13557986 -0.16165259 -439.01598 0 1610300 -439.01598 -439.01598 -0.076903377 -0.090831828 -0.10318208 -0.036696219 -439.01598 0 1610400 -439.01598 -439.01598 -0.00016009052 -0.00092847453 0.00063705755 -0.00018885457 -439.01598 0 1610500 -439.01598 -439.01598 -0.00015307005 -8.5810943e-05 -0.0001673803 -0.00020601889 -439.01598 0 1610600 -439.01598 -439.01598 -8.4057511e-08 -8.4900777e-08 -8.7222063e-08 -8.0049693e-08 -439.01598 0 1610700 -439.01598 -439.01598 -3.6167617e-10 -1.0311795e-09 -9.5982456e-10 9.0597557e-10 -439.01598 0 1610790 -439.01598 -439.01598 2.3779967e-09 9.1427862e-11 3.2767914e-09 3.7657708e-09 -439.01598 0 Loop time of 0.643613 on 1 procs for 987 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 = -439.014961885 -439.015982786 -439.015982786 Force two-norm initial, final = 0.468709 6.51233e-12 Force max component initial, final = 0.418326 4.6406e-12 Final line search alpha, max atom move = 1 4.6406e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44199 | 0.44199 | 0.44199 | 0.0 | 68.67 Neigh | 0.058188 | 0.058188 | 0.058188 | 0.0 | 9.04 Comm | 0.035899 | 0.035899 | 0.035899 | 0.0 | 5.58 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.15 Other | | 0.1064 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1610790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610790 -439.05881 -439.05881 -337.26635 -131.57419 -305.16973 -575.05514 -439.05881 0 1610800 -439.06004 -439.06004 -90.251411 -61.285506 -26.006649 -183.46208 -439.06004 0 1610900 -439.06138 -439.06138 0.45582895 -15.988585 -3.2367973 20.592869 -439.06138 0 1611000 -439.06143 -439.06143 -3.0152306 -10.028553 0.44706674 0.53579502 -439.06143 0 1611100 -439.06144 -439.06144 -3.329095 -1.587482 -9.3389271 0.93912405 -439.06144 0 1611200 -439.06144 -439.06144 -0.0055384488 -0.10258146 0.016054931 0.069911183 -439.06144 0 1611300 -439.06144 -439.06144 0.0016805779 -0.015263434 0.0019152922 0.018389876 -439.06144 0 1611400 -439.06144 -439.06144 -0.023707553 -0.023419314 -0.03244923 -0.015254115 -439.06144 0 1611500 -439.06144 -439.06144 0.00023598013 -0.0065032943 0.0076193225 -0.00040808781 -439.06144 0 1611524 -439.06144 -439.06144 3.9124373e-05 -7.3616712e-05 7.4950949e-06 0.00018349474 -439.06144 0 Loop time of 0.617915 on 1 procs for 734 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.058808691 -439.061438347 -439.061438347 Force two-norm initial, final = 0.838464 7.26841e-07 Force max component initial, final = 0.708489 2.26063e-07 Final line search alpha, max atom move = 1 2.26063e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41096 | 0.41096 | 0.41096 | 0.0 | 66.51 Neigh | 0.10026 | 0.10026 | 0.10026 | 0.0 | 16.23 Comm | 0.035837 | 0.035837 | 0.035837 | 0.0 | 5.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.11 Other | | 0.07003 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1611524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611524 -439.09153 -439.09153 -420.61756 -132.64724 -494.77221 -634.43322 -439.09153 0 1611600 -439.09478 -439.09478 -3.3753593 -8.2836659 -7.4163655 5.5739535 -439.09478 0 1611688 -439.09489 -439.09489 -3.1238617 -4.4859547 1.3447517 -6.230382 -439.09489 0 Loop time of 0.111141 on 1 procs for 164 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.091528942 -439.094889244 -439.094889244 Force two-norm initial, final = 1.0246 0.00972737 Force max component initial, final = 0.781462 0.00767323 Final line search alpha, max atom move = 0.00012207 9.36673e-07 Iterations, force evaluations = 164 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06398 | 0.06398 | 0.06398 | 0.0 | 57.57 Neigh | 0.031072 | 0.031072 | 0.031072 | 0.0 | 27.96 Comm | 0.005722 | 0.005722 | 0.005722 | 0.0 | 5.15 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.14 Other | | 0.0102 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1611688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611688 -439.11126 -439.11126 -282.98921 151.63342 -503.51539 -497.08567 -439.11126 0 1611700 -439.11311 -439.11311 92.057548 117.15004 210.11772 -51.09512 -439.11311 0 1611800 -439.11362 -439.11362 -28.814108 -7.1922953 -16.477037 -62.772992 -439.11362 0 1611900 -439.11365 -439.11365 5.6901026 7.1264292 7.2277482 2.7161304 -439.11365 0 1612000 -439.11365 -439.11365 -1.9433671 0.48736922 -3.4188805 -2.8985901 -439.11365 0 1612100 -439.11365 -439.11365 -0.9964093 -1.8123747 0.20704835 -1.3839016 -439.11365 0 1612200 -439.11365 -439.11365 0.0041640718 0.0049722306 -0.038102357 0.045622341 -439.11365 0 1612300 -439.11365 -439.11365 0.00028838912 0.0016940985 -0.0016161381 0.0007872069 -439.11365 0 1612341 -439.11365 -439.11365 -0.00035338016 0.00015655098 -0.00044879632 -0.00076789514 -439.11365 0 Loop time of 0.345246 on 1 procs for 653 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 = -439.111259973 -439.11364913 -439.11364913 Force two-norm initial, final = 0.90538 1.38267e-06 Force max component initial, final = 0.620018 9.45527e-07 Final line search alpha, max atom move = 1 9.45527e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25054 | 0.25054 | 0.25054 | 0.0 | 72.57 Neigh | 0.039791 | 0.039791 | 0.039791 | 0.0 | 11.53 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 4.33 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.18 Other | | 0.03926 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1612341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612341 -439.11187 -439.11187 -24.060275 561.53244 -412.76851 -220.94476 -439.11187 0 1612400 -439.1129 -439.1129 3.2236969 2.7791613 2.5960802 4.2958491 -439.1129 0 1612500 -439.11293 -439.11293 -0.38677164 0.056873551 -0.43042506 -0.78676341 -439.11293 0 1612600 -439.11293 -439.11293 2.138973 1.9499687 1.3963352 3.0706151 -439.11293 0 1612700 -439.11293 -439.11293 0.19481332 0.11374657 0.17062336 0.30007005 -439.11293 0 1612800 -439.11293 -439.11293 0.013849898 0.020041291 0.020742416 0.00076598585 -439.11293 0 1612900 -439.11293 -439.11293 0.013671552 -0.011985261 0.02308193 0.029917986 -439.11293 0 1613000 -439.11293 -439.11293 0.0023703868 0.0044341823 -0.0042482677 0.006925246 -439.11293 0 1613100 -439.11293 -439.11293 8.1927607e-07 4.7621074e-06 -4.44983e-06 2.1455508e-06 -439.11293 0 1613104 -439.11293 -439.11293 -1.0655017e-06 -3.6786313e-07 -1.0446896e-06 -1.7839523e-06 -439.11293 0 Loop time of 0.486751 on 1 procs for 763 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 = -439.111872495 -439.112932362 -439.112932362 Force two-norm initial, final = 0.904103 1.94928e-08 Force max component initial, final = 0.691309 5.40045e-09 Final line search alpha, max atom move = 1 5.40045e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36216 | 0.36216 | 0.36216 | 0.0 | 74.40 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 7.66 Comm | 0.014618 | 0.014618 | 0.014618 | 0.0 | 3.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.14 Other | | 0.07185 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1613104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613104 -439.09197 -439.09197 189.33483 816.43812 -325.29867 76.865055 -439.09197 0 1613200 -439.09297 -439.09297 -5.3261901 -3.6220501 1.5962297 -13.95275 -439.09297 0 1613300 -439.09298 -439.09298 -5.4452374 -14.868043 -6.9580357 5.4903661 -439.09298 0 1613400 -439.09298 -439.09298 -0.23760974 -0.12490668 0.073489854 -0.66141239 -439.09298 0 1613500 -439.09299 -439.09299 0.14339961 0.21838031 0.13588536 0.075933152 -439.09299 0 1613600 -439.09299 -439.09299 0.016719865 -0.015389709 0.024947068 0.040602234 -439.09299 0 1613700 -439.09299 -439.09299 0.011515199 0.015339587 0.0079787162 0.011227295 -439.09299 0 1613800 -439.09299 -439.09299 0.017781602 0.031293136 0.012717127 0.0093345438 -439.09299 0 1613815 -439.09299 -439.09299 -0.045151134 -0.038761556 -0.044218072 -0.052473773 -439.09299 0 Loop time of 0.337489 on 1 procs for 711 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 = -439.091971833 -439.092988152 -439.092988152 Force two-norm initial, final = 1.08815 9.7174e-05 Force max component initial, final = 1.00509 6.4613e-05 Final line search alpha, max atom move = 1 6.4613e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25268 | 0.25268 | 0.25268 | 0.0 | 74.87 Neigh | 0.031507 | 0.031507 | 0.031507 | 0.0 | 9.34 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 4.15 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.18 Other | | 0.03855 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1613815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613815 -439.06438 -439.06438 246.97984 750.64783 -288.84929 279.14098 -439.06438 0 1613900 -439.0659 -439.0659 -0.5859336 1.3166283 -1.4291755 -1.6452536 -439.0659 0 1614000 -439.06591 -439.06591 -3.6452848 -4.6965846 -0.25752988 -5.98174 -439.06591 0 1614100 -439.06591 -439.06591 -0.70159539 0.66716068 -1.6038441 -1.1681027 -439.06591 0 1614200 -439.06591 -439.06591 0.027184146 0.067121759 0.075315929 -0.060885248 -439.06591 0 1614300 -439.06591 -439.06591 0.021199037 0.011251851 0.0091410535 0.043204206 -439.06591 0 1614366 -439.06591 -439.06591 0.0063093675 0.015417855 -0.0059777647 0.0094880121 -439.06591 0 Loop time of 0.239369 on 1 procs for 551 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 = -439.064383888 -439.065911496 -439.065911496 Force two-norm initial, final = 1.0535 2.59319e-05 Force max component initial, final = 0.924213 1.89711e-05 Final line search alpha, max atom move = 1 1.89711e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18225 | 0.18225 | 0.18225 | 0.0 | 76.14 Neigh | 0.020045 | 0.020045 | 0.020045 | 0.0 | 8.37 Comm | 0.0098 | 0.0098 | 0.0098 | 0.0 | 4.09 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.17 Other | | 0.02679 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 90 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 : 1614366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614366 -439.04329 -439.04329 94.570551 265.05513 -260.55576 279.21229 -439.04329 0 1614400 -439.04413 -439.04413 -29.600355 -20.96579 -10.379243 -57.456032 -439.04413 0 1614500 -439.04429 -439.04429 1.2889548 7.3357782 -8.3243603 4.8554464 -439.04429 0 1614600 -439.0443 -439.0443 0.27167785 0.28347367 0.10797271 0.42358717 -439.0443 0 1614700 -439.0443 -439.0443 -0.74072178 -0.74260012 -0.75741256 -0.72215266 -439.0443 0 1614800 -439.0443 -439.0443 0.00069836471 -0.00065206275 0.0062490156 -0.0035018587 -439.0443 0 1614900 -439.0443 -439.0443 -1.2406924e-05 -3.3992388e-05 -0.00041194262 0.00040871424 -439.0443 0 1615000 -439.0443 -439.0443 9.3375512e-08 7.1865164e-07 -2.7035417e-07 -1.6817094e-07 -439.0443 0 1615100 -439.0443 -439.0443 3.1334731e-10 4.9994594e-09 1.5015978e-08 -1.9075395e-08 -439.0443 0 1615176 -439.0443 -439.0443 1.7000461e-10 -2.218534e-09 -2.5349404e-09 5.2634882e-09 -439.0443 0 Loop time of 0.381993 on 1 procs for 810 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 = -439.043288649 -439.044296296 -439.044296296 Force two-norm initial, final = 0.581127 8.74959e-12 Force max component initial, final = 0.343844 6.48155e-12 Final line search alpha, max atom move = 1 6.48155e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2954 | 0.2954 | 0.2954 | 0.0 | 77.33 Neigh | 0.025641 | 0.025641 | 0.025641 | 0.0 | 6.71 Comm | 0.015305 | 0.015305 | 0.015305 | 0.0 | 4.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.05 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.18 Other | | 0.04478 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 97 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 : 1615176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615176 -439.01769 -439.01769 -94.51586 -335.11917 -182.42317 233.99476 -439.01769 0 1615200 -439.01813 -439.01813 6.9450612 8.3520267 -4.4799423 16.963099 -439.01813 0 1615300 -439.01816 -439.01816 -0.61581193 -0.34375648 -0.3407393 -1.16294 -439.01816 0 1615400 -439.01817 -439.01817 0.25456049 0.50425631 -0.03570254 0.29512769 -439.01817 0 1615500 -439.01817 -439.01817 0.026968347 0.042950586 -0.013323089 0.051277544 -439.01817 0 1615592 -439.01817 -439.01817 0.017902072 0.054330959 0.020995749 -0.021620493 -439.01817 0 Loop time of 0.308409 on 1 procs for 416 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 = -439.01769318 -439.018168367 -439.018168367 Force two-norm initial, final = 0.556056 0.000126177 Force max component initial, final = 0.412732 6.693e-05 Final line search alpha, max atom move = 1 6.693e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22868 | 0.22868 | 0.22868 | 0.0 | 74.15 Neigh | 0.019615 | 0.019615 | 0.019615 | 0.0 | 6.36 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 7.53 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.14 Other | | 0.03638 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1615592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615592 -438.96518 -438.96518 -78.680485 -540.8766 -80.604966 385.44011 -438.96518 0 1615600 -438.96608 -438.96608 -280.39529 -617.33863 -177.44843 -46.398822 -438.96608 0 1615700 -438.96645 -438.96645 -2.5296344 23.256574 -15.380338 -15.465139 -438.96645 0 1615800 -438.96647 -438.96647 3.6207031 0.40005531 7.7468208 2.7152333 -438.96647 0 1615900 -438.96648 -438.96648 1.1977803 1.756619 1.0723093 0.76441258 -438.96648 0 1616000 -438.96648 -438.96648 -0.28529803 0.46694702 -0.85218692 -0.47065419 -438.96648 0 1616100 -438.96648 -438.96648 0.039906786 0.028356139 0.039374606 0.051989613 -438.96648 0 1616180 -438.96648 -438.96648 0.00044234373 0.0011720294 0.00092202612 -0.00076702433 -438.96648 0 Loop time of 0.436548 on 1 procs for 588 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.965178634 -438.96647608 -438.96647608 Force two-norm initial, final = 0.833848 2.86766e-06 Force max component initial, final = 0.666106 1.44414e-06 Final line search alpha, max atom move = 1 1.44414e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31268 | 0.31268 | 0.31268 | 0.0 | 71.63 Neigh | 0.068578 | 0.068578 | 0.068578 | 0.0 | 15.71 Comm | 0.012534 | 0.012534 | 0.012534 | 0.0 | 2.87 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.0039675 | 0.0039675 | 0.0039675 | 0.0 | 0.91 Other | | 0.03866 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1616180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616180 -438.88326 -438.88326 -3.2641547 -517.77025 -52.564067 560.54186 -438.88326 0 1616200 -438.88501 -438.88501 -46.674338 -60.485208 -12.716274 -66.821533 -438.88501 0 1616300 -438.8853 -438.8853 8.3236302 6.147531 -7.1241318 25.947492 -438.8853 0 1616400 -438.88533 -438.88533 0.3409111 -0.16163901 0.38502306 0.79934926 -438.88533 0 1616500 -438.88533 -438.88533 -0.35199237 -0.7627096 0.20588808 -0.4991556 -438.88533 0 1616600 -438.88534 -438.88534 0.00044738742 -0.012128709 -0.016652488 0.030123359 -438.88534 0 1616677 -438.88534 -438.88534 0.0051108207 0.0038560136 0.0057603187 0.0057161299 -438.88534 0 Loop time of 0.259097 on 1 procs for 497 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 = -438.883257091 -438.885335053 -438.885335053 Force two-norm initial, final = 0.956593 1.10743e-05 Force max component initial, final = 0.690289 7.09268e-06 Final line search alpha, max atom move = 1 7.09268e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18444 | 0.18444 | 0.18444 | 0.0 | 71.19 Neigh | 0.032949 | 0.032949 | 0.032949 | 0.0 | 12.72 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 4.29 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.18 Other | | 0.03002 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1616677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616677 -438.7885 -438.7885 -39.424502 -582.31639 -106.7188 570.76168 -438.7885 0 1616700 -438.79031 -438.79031 -9.6651516 0.38023744 -3.1845107 -26.191182 -438.79031 0 1616800 -438.79051 -438.79051 1.3696137 -3.2118918 3.1429915 4.1777414 -438.79051 0 1616900 -438.79052 -438.79052 0.31902369 0.28786085 0.049501169 0.61970906 -438.79052 0 1617000 -438.79052 -438.79052 -0.010146575 -0.15405222 -0.11236675 0.23597924 -438.79052 0 1617100 -438.79052 -438.79052 0.018041857 0.017458002 0.011019117 0.025648451 -438.79052 0 1617200 -438.79052 -438.79052 0.00067687338 0.00065427523 0.0042971218 -0.0029207769 -438.79052 0 1617300 -438.79052 -438.79052 0.00062080857 0.0010231646 -0.00040238881 0.0012416499 -438.79052 0 1617400 -438.79052 -438.79052 0.00011672436 -1.106609e-05 0.00013175053 0.00022948866 -438.79052 0 1617500 -438.79052 -438.79052 -4.4554843e-09 1.9499192e-08 -1.1219518e-08 -2.1646127e-08 -438.79052 0 1617588 -438.79052 -438.79052 1.6419958e-09 3.2863883e-09 1.8212062e-09 -1.8160695e-10 -438.79052 0 Loop time of 0.643758 on 1 procs for 911 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 = -438.788500327 -438.790523172 -438.790523172 Force two-norm initial, final = 1.02552 5.04946e-12 Force max component initial, final = 0.717108 4.04945e-12 Final line search alpha, max atom move = 1 4.04945e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48672 | 0.48672 | 0.48672 | 0.0 | 75.61 Neigh | 0.057133 | 0.057133 | 0.057133 | 0.0 | 8.87 Comm | 0.019768 | 0.019768 | 0.019768 | 0.0 | 3.07 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.14 Other | | 0.07906 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1617588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617588 -438.69812 -438.69812 -46.310005 -573.83146 -128.33923 563.24068 -438.69812 0 1617600 -438.69955 -438.69955 25.333369 -2.2752467 -12.404118 90.679473 -438.69955 0 1617700 -438.69991 -438.69991 -5.0169329 -19.929711 -3.4536006 8.3325135 -438.69991 0 1617800 -438.69993 -438.69993 -2.2723102 -3.0264347 -2.3261494 -1.4643466 -438.69993 0 1617900 -438.69993 -438.69993 -0.40209224 1.3027231 -3.248489 0.73948923 -438.69993 0 1618000 -438.69993 -438.69993 -0.63691466 -1.3005073 -0.42772074 -0.18251596 -438.69993 0 1618100 -438.69993 -438.69993 -0.046888341 -0.031005523 -0.065324246 -0.044335255 -438.69993 0 1618200 -438.69993 -438.69993 0.025157428 0.034289865 0.019863237 0.021319182 -438.69993 0 1618300 -438.69993 -438.69993 -0.0013359458 -0.0011587902 -0.0010986762 -0.0017503709 -438.69993 0 1618381 -438.69993 -438.69993 3.458802e-08 -1.7032904e-08 7.3734366e-08 4.7062597e-08 -438.69993 0 Loop time of 0.384415 on 1 procs for 793 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 = -438.69812373 -438.699933351 -438.699933351 Force two-norm initial, final = 1.01425 9.64366e-10 Force max component initial, final = 0.706658 2.47942e-10 Final line search alpha, max atom move = 1 2.47942e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28967 | 0.28967 | 0.28967 | 0.0 | 75.35 Neigh | 0.034763 | 0.034763 | 0.034763 | 0.0 | 9.04 Comm | 0.015832 | 0.015832 | 0.015832 | 0.0 | 4.12 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.19 Other | | 0.04328 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1618381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618381 -438.62016 -438.62016 20.696103 -445.27565 -81.960604 589.32456 -438.62016 0 1618400 -438.6217 -438.6217 9.1030846 -0.27337292 32.624339 -5.0417118 -438.6217 0 1618500 -438.62195 -438.62195 2.6829716 -2.0424754 -6.2325581 16.323948 -438.62195 0 1618600 -438.62197 -438.62197 0.88215288 0.84359514 1.2242784 0.57858506 -438.62197 0 1618700 -438.62197 -438.62197 -0.18188688 -0.35741182 -0.24368128 0.055432464 -438.62197 0 1618800 -438.62197 -438.62197 -0.047944946 -0.030795472 -0.065966033 -0.047073333 -438.62197 0 1618900 -438.62197 -438.62197 -1.0074754e-05 3.8175051e-05 4.7673427e-05 -0.00011607274 -438.62197 0 1618949 -438.62197 -438.62197 5.1469073e-06 1.2849207e-05 -3.1293402e-05 3.3884917e-05 -438.62197 0 Loop time of 0.281474 on 1 procs for 568 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 = -438.620155589 -438.621967928 -438.621967928 Force two-norm initial, final = 0.929269 7.10297e-08 Force max component initial, final = 0.725738 4.17135e-08 Final line search alpha, max atom move = 1 4.17135e-08 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20746 | 0.20746 | 0.20746 | 0.0 | 73.70 Neigh | 0.03106 | 0.03106 | 0.03106 | 0.0 | 11.03 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 4.12 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.17 Other | | 0.03076 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 138 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 : 1618949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618949 -438.55563 -438.55563 86.934513 -302.90983 -29.171807 592.88518 -438.55563 0 1619000 -438.5573 -438.5573 -24.2404 -21.13247 -31.30936 -20.279368 -438.5573 0 1619100 -438.55737 -438.55737 10.077016 8.6210737 6.0586687 15.551307 -438.55737 0 1619200 -438.55737 -438.55737 0.55820605 0.44710618 1.0214116 0.20610035 -438.55737 0 1619300 -438.55737 -438.55737 0.18811908 0.18446551 0.18603729 0.19385444 -438.55737 0 1619400 -438.55737 -438.55737 0.023561859 0.035250047 0.023333503 0.012102027 -438.55737 0 1619500 -438.55737 -438.55737 0.054981989 0.085479129 0.011005056 0.068461781 -438.55737 0 1619600 -438.55737 -438.55737 0.014422004 0.022412031 0.0024598246 0.018394158 -438.55737 0 1619700 -438.55737 -438.55737 0.0048228681 -0.0084044244 0.019405228 0.0034678011 -438.55737 0 1619800 -438.55737 -438.55737 5.0881462e-06 -0.0002724582 -0.00063820403 0.00092592667 -438.55737 0 1619880 -438.55737 -438.55737 -5.2612796e-05 0.00057383709 -0.0010545518 0.00032287633 -438.55737 0 Loop time of 0.565471 on 1 procs for 931 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 = -438.555630747 -438.557372602 -438.557372602 Force two-norm initial, final = 0.836992 1.55949e-06 Force max component initial, final = 0.730152 1.29873e-06 Final line search alpha, max atom move = 1 1.29873e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44605 | 0.44605 | 0.44605 | 0.0 | 78.88 Neigh | 0.050781 | 0.050781 | 0.050781 | 0.0 | 8.98 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 3.00 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.14 Other | | 0.05073 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 101 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 : 1619880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619880 -438.50513 -438.50513 106.97706 -204.72606 -7.0795441 532.73677 -438.50513 0 1619900 -438.50636 -438.50636 -25.305362 -31.74035 -21.144408 -23.031327 -438.50636 0 1620000 -438.50649 -438.50649 -25.4819 -24.552678 -39.73015 -12.162871 -438.50649 0 1620100 -438.50651 -438.50651 -2.2373036 -3.0413672 -1.8505443 -1.8199994 -438.50651 0 1620200 -438.50651 -438.50651 1.0484531 -0.088998647 -0.0060741227 3.2404322 -438.50651 0 1620300 -438.50651 -438.50651 0.028756463 0.31478068 0.029191703 -0.257703 -438.50651 0 1620400 -438.50651 -438.50651 0.004227659 0.0041703334 0.0057896696 0.0027229742 -438.50651 0 1620500 -438.50651 -438.50651 -3.3785239e-05 1.8008047e-05 -0.00015892287 3.955911e-05 -438.50651 0 1620600 -438.50651 -438.50651 4.0864982e-09 1.5451066e-07 2.0888295e-07 -3.5113411e-07 -438.50651 0 1620700 -438.50651 -438.50651 2.432008e-08 2.3826394e-08 3.9594025e-08 9.5398204e-09 -438.50651 0 1620758 -438.50651 -438.50651 -3.7807659e-09 -3.0789133e-09 -4.8111549e-09 -3.4522294e-09 -438.50651 0 Loop time of 0.423317 on 1 procs for 878 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 = -438.505133216 -438.506510393 -438.506510393 Force two-norm initial, final = 0.718528 8.45391e-12 Force max component initial, final = 0.656131 5.92582e-12 Final line search alpha, max atom move = 1 5.92582e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32493 | 0.32493 | 0.32493 | 0.0 | 76.76 Neigh | 0.031891 | 0.031891 | 0.031891 | 0.0 | 7.53 Comm | 0.017083 | 0.017083 | 0.017083 | 0.0 | 4.04 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.04 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.19 Other | | 0.04844 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1620758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620758 -438.46905 -438.46905 94.961866 -135.07748 -3.3611753 423.32425 -438.46905 0 1620800 -438.46987 -438.46987 -11.615927 -11.092055 -14.50083 -9.2548969 -438.46987 0 1620900 -438.46992 -438.46992 2.220424 0.55868367 2.8195841 3.2830041 -438.46992 0 1621000 -438.46993 -438.46993 -1.4419857 -1.9474348 -1.1547321 -1.2237903 -438.46993 0 1621100 -438.46993 -438.46993 0.059273449 0.092027147 -0.025373752 0.11116695 -438.46993 0 1621127 -438.46993 -438.46993 -0.001436258 -0.0013484387 -0.0070122436 0.0040519084 -438.46993 0 Loop time of 0.206788 on 1 procs for 369 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 = -438.469054515 -438.469926257 -438.469926257 Force two-norm initial, final = 0.560233 3.33696e-05 Force max component initial, final = 0.521422 8.63768e-06 Final line search alpha, max atom move = 1 8.63768e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14642 | 0.14642 | 0.14642 | 0.0 | 70.81 Neigh | 0.02832 | 0.02832 | 0.02832 | 0.0 | 13.69 Comm | 0.0089705 | 0.0089705 | 0.0089705 | 0.0 | 4.34 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.18 Other | | 0.02264 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1621127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621127 -438.44671 -438.44671 62.556268 -85.816817 -6.4184192 279.90404 -438.44671 0 1621200 -438.4471 -438.4471 5.6996675 14.199393 -5.3399006 8.2395099 -438.4471 0 1621300 -438.44711 -438.44711 0.25570506 -0.21842791 0.37480898 0.61073413 -438.44711 0 1621400 -438.44711 -438.44711 -0.12893107 -0.075169754 -0.19534421 -0.11627926 -438.44711 0 1621500 -438.44711 -438.44711 -0.016978887 -0.10758065 -0.10726337 0.16390736 -438.44711 0 1621600 -438.44711 -438.44711 0.0030932276 0.014383779 0.0060531536 -0.01115725 -438.44711 0 1621700 -438.44711 -438.44711 2.3479786e-05 3.8285058e-05 0.00028926565 -0.00025711135 -438.44711 0 1621800 -438.44711 -438.44711 1.7493961e-07 -3.2903088e-07 6.4837845e-07 2.0547125e-07 -438.44711 0 1621900 -438.44711 -438.44711 1.6596344e-07 2.1173856e-07 1.5980775e-07 1.26344e-07 -438.44711 0 1621950 -438.44711 -438.44711 2.6486418e-09 -5.7783293e-09 2.9116376e-09 1.0812617e-08 -438.44711 0 Loop time of 0.483528 on 1 procs for 823 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.4467132 -438.447113726 -438.447113726 Force two-norm initial, final = 0.369823 1.58673e-11 Force max component initial, final = 0.344792 1.33181e-11 Final line search alpha, max atom move = 1 1.33181e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35787 | 0.35787 | 0.35787 | 0.0 | 74.01 Neigh | 0.025717 | 0.025717 | 0.025717 | 0.0 | 5.32 Comm | 0.030907 | 0.030907 | 0.030907 | 0.0 | 6.39 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.16 Other | | 0.06812 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1621950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621950 -438.43652 -438.43652 24.368698 -45.997824 -7.6533427 126.75726 -438.43652 0 1622000 -438.43662 -438.43662 0.40697688 -3.5189187 0.068147998 4.6717014 -438.43662 0 1622100 -438.43662 -438.43662 0.72632006 0.64871958 0.682956 0.84728459 -438.43662 0 1622200 -438.43662 -438.43662 3.28467 4.050494 2.2922132 3.5113027 -438.43662 0 1622300 -438.43662 -438.43662 0.056725734 0.055206003 0.07537026 0.039600938 -438.43662 0 1622400 -438.43662 -438.43662 0.0071180816 0.0071206368 0.0070362522 0.0071973558 -438.43662 0 1622500 -438.43662 -438.43662 9.1233096e-06 9.0803574e-06 7.0629229e-06 1.1226649e-05 -438.43662 0 1622600 -438.43662 -438.43662 3.7296541e-08 -7.9241747e-09 -2.3793764e-07 3.5775144e-07 -438.43662 0 1622700 -438.43662 -438.43662 2.419527e-09 4.661273e-08 -7.5754101e-09 -3.1778739e-08 -438.43662 0 1622800 -438.43662 -438.43662 -7.7867096e-10 -6.0367391e-10 -1.4310095e-09 -3.0132949e-10 -438.43662 0 1622899 -438.43662 -438.43662 6.4425204e-09 2.7216159e-09 5.3520007e-09 1.1253945e-08 -438.43662 0 Loop time of 0.421086 on 1 procs for 949 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 = -438.436518767 -438.436622196 -438.436622196 Force two-norm initial, final = 0.17146 1.58576e-11 Force max component initial, final = 0.15615 1.38629e-11 Final line search alpha, max atom move = 1 1.38629e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33426 | 0.33426 | 0.33426 | 0.0 | 79.38 Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 4.00 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 3.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.04 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.20 Other | | 0.0523 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1622899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622899 -438.43742 -438.43742 -1.4606514 4.0010557 0.80894657 -9.1919564 -438.43742 0 1622900 -438.43742 -438.43742 14.587467 9.1194178 10.522094 24.120889 -438.43742 0 1623000 -438.43744 -438.43744 -5.8560056 -5.1257868 -6.0156316 -6.4265984 -438.43744 0 1623100 -438.43744 -438.43744 -0.1842659 0.014980068 -0.15180993 -0.41596785 -438.43744 0 1623200 -438.43744 -438.43744 -0.25532401 -0.30730769 -0.33754612 -0.12111823 -438.43744 0 1623300 -438.43744 -438.43744 0.12825265 0.15322696 0.1137576 0.11777338 -438.43744 0 1623400 -438.43744 -438.43744 0.020953787 0.015823576 0.036202332 0.010835454 -438.43744 0 1623500 -438.43744 -438.43744 0.016275692 0.015930084 0.02415798 0.0087390122 -438.43744 0 1623600 -438.43744 -438.43744 0.045198862 0.08955259 -0.010755969 0.056799964 -438.43744 0 1623700 -438.43744 -438.43744 0.0043739426 0.0069611183 0.00097285073 0.0051878588 -438.43744 0 1623800 -438.43744 -438.43744 6.6118513e-05 -0.00011663031 -0.00027149554 0.00058648139 -438.43744 0 1623900 -438.43744 -438.43744 9.4732545e-06 7.3792701e-06 7.993651e-06 1.3046842e-05 -438.43744 0 1624000 -438.43744 -438.43744 9.2118855e-08 -1.9159153e-07 2.2305628e-07 2.4489181e-07 -438.43744 0 1624100 -438.43744 -438.43744 -1.6864914e-09 -4.2068736e-09 -2.4427152e-09 1.5901146e-09 -438.43744 0 1624136 -438.43744 -438.43744 -5.9626468e-09 -2.2660324e-09 4.9963357e-09 -2.0618244e-08 -438.43744 0 Loop time of 0.540859 on 1 procs for 1237 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 = -438.437416295 -438.437436778 -438.437436778 Force two-norm initial, final = 0.0220746 2.69879e-11 Force max component initial, final = 0.0113236 2.53998e-11 Final line search alpha, max atom move = 1 2.53998e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44492 | 0.44492 | 0.44492 | 0.0 | 82.26 Neigh | 0.0049534 | 0.0049534 | 0.0049534 | 0.0 | 0.92 Comm | 0.020608 | 0.020608 | 0.020608 | 0.0 | 3.81 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.04 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.20 Other | | 0.06909 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1624136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624136 -438.44953 -438.44953 -26.816339 53.590983 9.1544393 -143.19444 -438.44953 0 1624200 -438.44965 -438.44965 -1.1648106 -3.8206904 0.47235537 -0.14609667 -438.44965 0 1624300 -438.44965 -438.44965 -3.5813377 -4.1501369 -2.7608451 -3.8330311 -438.44965 0 1624400 -438.44965 -438.44965 0.16891119 0.4521581 0.14317135 -0.088595885 -438.44965 0 1624500 -438.44965 -438.44965 -0.39780097 -0.65602422 0.11130192 -0.64868059 -438.44965 0 1624600 -438.44965 -438.44965 -0.17430238 -0.0011113312 -0.18264633 -0.33914949 -438.44965 0 1624700 -438.44965 -438.44965 -0.068439412 -0.036615106 -0.15410431 -0.014598819 -438.44965 0 1624800 -438.44965 -438.44965 -0.03046426 -0.042931693 0.0018138612 -0.050274947 -438.44965 0 1624900 -438.44965 -438.44965 -0.0030376145 -0.0018684758 -0.0026405003 -0.0046038674 -438.44965 0 1624941 -438.44965 -438.44965 7.2698486e-05 9.6259907e-05 7.6073226e-05 4.5762325e-05 -438.44965 0 Loop time of 0.360099 on 1 procs for 805 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 = -438.449525504 -438.449653371 -438.449653371 Force two-norm initial, final = 0.193937 1.66499e-07 Force max component initial, final = 0.176402 1.18574e-07 Final line search alpha, max atom move = 1 1.18574e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28915 | 0.28915 | 0.28915 | 0.0 | 80.30 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 3.18 Comm | 0.014201 | 0.014201 | 0.014201 | 0.0 | 3.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.05 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.19 Other | | 0.04445 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1624941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624941 -438.47397 -438.47397 -62.195885 93.350633 8.5907972 -288.52909 -438.47397 0 1625000 -438.47439 -438.47439 17.588291 1.2959506 12.022801 39.446122 -438.47439 0 1625100 -438.47441 -438.47441 2.8854264 4.3901908 1.0896708 3.1764175 -438.47441 0 1625200 -438.47441 -438.47441 -1.1898008 -1.3269184 -2.0213021 -0.22118196 -438.47441 0 1625300 -438.47441 -438.47441 0.035632862 0.057993539 0.029656756 0.019248291 -438.47441 0 1625400 -438.47441 -438.47441 -0.050279223 -0.037825054 -0.080666206 -0.032346409 -438.47441 0 1625500 -438.47441 -438.47441 -0.00039172597 -0.0012051379 0.00074741058 -0.0007174506 -438.47441 0 1625600 -438.47441 -438.47441 -1.3215631e-06 3.2645056e-06 -4.8227801e-06 -2.4064148e-06 -438.47441 0 1625700 -438.47441 -438.47441 -1.9742859e-08 3.2650439e-08 1.4466712e-07 -2.3654613e-07 -438.47441 0 1625780 -438.47441 -438.47441 2.0580723e-08 6.275305e-09 2.6847528e-08 2.8619337e-08 -438.47441 0 Loop time of 0.385015 on 1 procs for 839 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 = -438.473965664 -438.474409425 -438.474409425 Force two-norm initial, final = 0.382729 4.99234e-11 Force max component initial, final = 0.355432 3.52587e-11 Final line search alpha, max atom move = 1 3.52587e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30144 | 0.30144 | 0.30144 | 0.0 | 78.29 Neigh | 0.021913 | 0.021913 | 0.021913 | 0.0 | 5.69 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.18 Other | | 0.0455 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1625780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625780 -438.51219 -438.51219 -87.89761 144.55007 8.1597852 -416.40268 -438.51219 0 1625800 -438.51296 -438.51296 -232.50206 -254.01485 -253.61042 -189.88092 -438.51296 0 1625900 -438.51308 -438.51308 3.5304912 4.7927008 6.9729438 -1.1741711 -438.51308 0 1626000 -438.51309 -438.51309 0.16119821 -0.072161172 0.40737172 0.14838408 -438.51309 0 1626100 -438.51309 -438.51309 -0.1349004 -0.061526008 -0.30461148 -0.03856372 -438.51309 0 1626200 -438.51309 -438.51309 0.012356133 -0.0047770856 0.014761144 0.027084341 -438.51309 0 1626300 -438.51309 -438.51309 0.0021911716 -0.0026071809 0.0040143722 0.0051663233 -438.51309 0 1626400 -438.51309 -438.51309 0.0010041102 -0.0017165074 0.0034759923 0.0012528457 -438.51309 0 1626500 -438.51309 -438.51309 0.0015536156 0.0014536775 0.001602671 0.0016044984 -438.51309 0 1626600 -438.51309 -438.51309 -4.1341574e-09 -1.3419382e-09 -1.4845456e-09 -9.5759885e-09 -438.51309 0 1626648 -438.51309 -438.51309 2.1816827e-08 1.0771015e-08 1.1918028e-08 4.2761437e-08 -438.51309 0 Loop time of 0.408604 on 1 procs for 868 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 = -438.512194284 -438.513093135 -438.513093135 Force two-norm initial, final = 0.555243 5.64224e-11 Force max component initial, final = 0.512929 5.26812e-11 Final line search alpha, max atom move = 1 5.26812e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31871 | 0.31871 | 0.31871 | 0.0 | 78.00 Neigh | 0.024613 | 0.024613 | 0.024613 | 0.0 | 6.02 Comm | 0.016143 | 0.016143 | 0.016143 | 0.0 | 3.95 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.19 Other | | 0.04818 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1626648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626648 -438.56468 -438.56468 -92.514863 215.69482 14.654452 -507.89386 -438.56468 0 1626700 -438.56596 -438.56596 14.121213 10.044358 23.65688 8.6624029 -438.56596 0 1626800 -438.56603 -438.56603 -2.2177687 -1.1045108 -2.2341619 -3.3146334 -438.56603 0 1626900 -438.56603 -438.56603 -0.048415818 -0.13214682 0.25026557 -0.2633662 -438.56603 0 1627000 -438.56603 -438.56603 -0.0034158114 -0.034887126 0.11025218 -0.085612484 -438.56603 0 1627087 -438.56603 -438.56603 0.0046940105 0.0035595042 0.021270677 -0.01074815 -438.56603 0 Loop time of 0.225934 on 1 procs for 439 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 = -438.564675151 -438.566034986 -438.566034986 Force two-norm initial, final = 0.694035 3.32373e-05 Force max component initial, final = 0.625581 2.61982e-05 Final line search alpha, max atom move = 1 2.61982e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16875 | 0.16875 | 0.16875 | 0.0 | 74.69 Neigh | 0.021665 | 0.021665 | 0.021665 | 0.0 | 9.59 Comm | 0.0093195 | 0.0093195 | 0.0093195 | 0.0 | 4.12 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.17 Other | | 0.02576 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1627087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627087 -438.63099 -438.63099 -61.178537 323.0367 39.483996 -546.0563 -438.63099 0 1627100 -438.63227 -438.63227 22.013764 20.637926 17.445777 27.957588 -438.63227 0 1627200 -438.63261 -438.63261 -26.67756 -33.895792 -14.127852 -32.009036 -438.63261 0 1627300 -438.63263 -438.63263 -0.68233618 -0.72165707 -0.86650107 -0.45885041 -438.63263 0 1627400 -438.63263 -438.63263 -0.079297718 0.086600628 -0.097035475 -0.22745831 -438.63263 0 1627461 -438.63263 -438.63263 -0.025420504 -0.020694731 -0.01619128 -0.0393755 -438.63263 0 Loop time of 0.20931 on 1 procs for 374 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 = -438.630990959 -438.632630093 -438.632630093 Force two-norm initial, final = 0.796744 0.000108623 Force max component initial, final = 0.672526 4.85081e-05 Final line search alpha, max atom move = 1 4.85081e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14493 | 0.14493 | 0.14493 | 0.0 | 69.24 Neigh | 0.031989 | 0.031989 | 0.031989 | 0.0 | 15.28 Comm | 0.0092654 | 0.0092654 | 0.0092654 | 0.0 | 4.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.16 Other | | 0.02272 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 140 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 : 1627461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627461 -438.71099 -438.71099 13.765521 473.53595 93.231981 -525.47137 -438.71099 0 1627500 -438.71247 -438.71247 -31.391736 -13.00901 -50.475431 -30.690768 -438.71247 0 1627600 -438.7126 -438.7126 -1.6829814 -3.5716511 -4.0396487 2.5623555 -438.7126 0 1627700 -438.71262 -438.71262 -3.0384226 -1.680447 -9.0740656 1.6392447 -438.71262 0 1627800 -438.71262 -438.71262 -0.21794898 -0.25798842 -0.24978514 -0.14607337 -438.71262 0 1627900 -438.71262 -438.71262 -0.0035316257 0.011459482 -0.0049133856 -0.017140973 -438.71262 0 1628000 -438.71262 -438.71262 0.0062762497 0.0071425836 -0.0028973636 0.014583529 -438.71262 0 1628089 -438.71262 -438.71262 -0.0016352344 -0.0012443667 -0.0056637979 0.0020024615 -438.71262 0 Loop time of 0.300428 on 1 procs for 628 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 = -438.710986847 -438.712624578 -438.712624578 Force two-norm initial, final = 0.889662 7.68127e-06 Force max component initial, final = 0.647125 6.97535e-06 Final line search alpha, max atom move = 1 6.97535e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21381 | 0.21381 | 0.21381 | 0.0 | 71.17 Neigh | 0.040628 | 0.040628 | 0.040628 | 0.0 | 13.52 Comm | 0.013159 | 0.013159 | 0.013159 | 0.0 | 4.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.17 Other | | 0.03223 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 166 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 : 1628089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628089 -438.80296 -438.80296 56.015742 562.02854 122.18819 -516.16951 -438.80296 0 1628100 -438.8043 -438.8043 -61.336946 -104.51848 -6.3008427 -73.19152 -438.8043 0 1628200 -438.80463 -438.80463 -6.5646436 3.415846 -9.3632277 -13.746549 -438.80463 0 1628300 -438.80465 -438.80465 -3.4206778 -8.5815153 0.72388307 -2.4044013 -438.80465 0 1628400 -438.80466 -438.80466 -0.93703382 -2.0500629 0.14642457 -0.90746316 -438.80466 0 1628500 -438.80466 -438.80466 0.0041867317 -0.24691372 0.049563749 0.20991016 -438.80466 0 1628600 -438.80466 -438.80466 -0.055106567 -0.065728462 -0.075534369 -0.024056871 -438.80466 0 1628700 -438.80466 -438.80466 -0.023682527 0.0054267852 -0.0056527128 -0.070821653 -438.80466 0 1628797 -438.80466 -438.80466 -0.019047428 -0.024179831 -0.033115136 0.00015268214 -438.80466 0 Loop time of 0.37316 on 1 procs for 708 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 = -438.802962825 -438.804657196 -438.804657196 Force two-norm initial, final = 0.961379 5.07797e-05 Force max component initial, final = 0.692123 4.07843e-05 Final line search alpha, max atom move = 1 4.07843e-05 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26419 | 0.26419 | 0.26419 | 0.0 | 70.80 Neigh | 0.048528 | 0.048528 | 0.048528 | 0.0 | 13.00 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 4.49 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.18 Other | | 0.04288 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 210 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 : 1628797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628797 -438.89687 -438.89687 14.803376 519.12878 82.144558 -556.86321 -438.89687 0 1628800 -438.89731 -438.89731 -114.55219 -172.87281 -34.578809 -136.20494 -438.89731 0 1628900 -438.89886 -438.89886 8.2150659 8.5291353 16.814299 -0.69823641 -438.89886 0 1629000 -438.8989 -438.8989 -2.5093763 -5.8977207 4.5353097 -6.1657179 -438.8989 0 1629100 -438.8989 -438.8989 0.90699367 3.0039004 -1.0784154 0.79549602 -438.8989 0 1629200 -438.8989 -438.8989 0.017469501 0.0071110792 0.04371197 0.0015854524 -438.8989 0 1629300 -438.8989 -438.8989 0.00048774531 7.5211113e-05 0.00032577478 0.00106225 -438.8989 0 1629400 -438.8989 -438.8989 8.1116366e-05 0.0001144996 -1.7917219e-06 0.00013064122 -438.8989 0 1629417 -438.8989 -438.8989 -1.4738385e-06 1.5339073e-05 -5.5991251e-06 -1.4161464e-05 -438.8989 0 Loop time of 0.297889 on 1 procs for 620 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 = -438.896870338 -438.898897549 -438.898897549 Force two-norm initial, final = 0.955102 3.00856e-08 Force max component initial, final = 0.685763 1.88786e-08 Final line search alpha, max atom move = 1 1.88786e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21555 | 0.21555 | 0.21555 | 0.0 | 72.36 Neigh | 0.03395 | 0.03395 | 0.03395 | 0.0 | 11.40 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 4.47 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.05 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.17 Other | | 0.03442 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1629417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629417 -438.97481 -438.97481 -2.8829126 488.62049 41.520689 -538.78992 -438.97481 0 1629500 -438.97674 -438.97674 -15.013128 -2.8520024 16.676083 -58.863464 -438.97674 0 1629600 -438.9768 -438.9768 -3.2411296 -0.13223821 -4.8609528 -4.7301977 -438.9768 0 1629700 -438.9768 -438.9768 0.32542206 0.70176771 0.22314808 0.051350384 -438.9768 0 1629800 -438.9768 -438.9768 -0.016272247 -0.029858108 -0.016973268 -0.0019853638 -438.9768 0 1629900 -438.9768 -438.9768 0.0031552467 0.0018428071 0.003796315 0.003826618 -438.9768 0 1629954 -438.9768 -438.9768 7.1188345e-09 -2.7282665e-07 -4.9182607e-07 7.8600922e-07 -438.9768 0 Loop time of 0.262367 on 1 procs for 537 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 = -438.974805014 -438.976796717 -438.976796717 Force two-norm initial, final = 0.909386 1.20232e-08 Force max component initial, final = 0.663503 2.84605e-09 Final line search alpha, max atom move = 1 2.84605e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18798 | 0.18798 | 0.18798 | 0.0 | 71.65 Neigh | 0.032567 | 0.032567 | 0.032567 | 0.0 | 12.41 Comm | 0.011582 | 0.011582 | 0.011582 | 0.0 | 4.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.18 Other | | 0.02968 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1629954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629954 -439.0233 -439.0233 72.962003 522.90242 89.566964 -393.58338 -439.0233 0 1630000 -439.02448 -439.02448 4.2561273 5.9032203 12.815017 -5.9498551 -439.02448 0 1630100 -439.02455 -439.02455 -0.7140575 9.2338313 -9.5724942 -1.8035095 -439.02455 0 1630200 -439.02456 -439.02456 -7.0975256 -5.4686767 -7.2216704 -8.6022298 -439.02456 0 1630300 -439.02456 -439.02456 0.66271832 0.92420256 0.66613443 0.39781797 -439.02456 0 1630400 -439.02456 -439.02456 -0.047992703 -0.060092762 -0.12068085 0.0367955 -439.02456 0 1630450 -439.02456 -439.02456 -0.036260732 -0.0093717161 -0.077348628 -0.022061853 -439.02456 0 Loop time of 0.280659 on 1 procs for 496 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 = -439.02330119 -439.024559132 -439.024559132 Force two-norm initial, final = 0.820763 0.000110124 Force max component initial, final = 0.643934 9.5266e-05 Final line search alpha, max atom move = 1 9.5266e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20229 | 0.20229 | 0.20229 | 0.0 | 72.08 Neigh | 0.035842 | 0.035842 | 0.035842 | 0.0 | 12.77 Comm | 0.011757 | 0.011757 | 0.011757 | 0.0 | 4.19 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.16 Other | | 0.03025 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1630450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630450 -439.0493 -439.0493 59.357547 275.97063 196.91259 -294.81058 -439.0493 0 1630500 -439.04998 -439.04998 0.86210684 0.4278882 3.9622455 -1.8038132 -439.04998 0 1630600 -439.05002 -439.05002 -1.4297565 -1.0344697 -2.0589987 -1.195801 -439.05002 0 1630700 -439.05003 -439.05003 2.4372197 1.6794593 0.25480463 5.3773953 -439.05003 0 1630800 -439.05003 -439.05003 -0.014157729 -0.056484725 -0.06480718 0.078818718 -439.05003 0 1630900 -439.05003 -439.05003 0.010922764 0.0077486782 -0.0072527597 0.032272372 -439.05003 0 1631000 -439.05003 -439.05003 0.036143597 0.031955708 0.039810913 0.036664171 -439.05003 0 1631100 -439.05003 -439.05003 0.0065499848 0.010277234 -0.016322522 0.025695243 -439.05003 0 1631200 -439.05003 -439.05003 0.00070782917 0.0010131957 0.00067433849 0.00043595337 -439.05003 0 1631242 -439.05003 -439.05003 0.00013104157 0.00013630472 0.00011703278 0.0001397872 -439.05003 0 Loop time of 0.375273 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 = -439.049298281 -439.050029684 -439.050029684 Force two-norm initial, final = 0.558015 2.9619e-07 Force max component initial, final = 0.363061 1.72207e-07 Final line search alpha, max atom move = 1 1.72207e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28731 | 0.28731 | 0.28731 | 0.0 | 76.56 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 7.08 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 4.05 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.18 Other | | 0.0454 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1631242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631242 -439.07333 -439.07333 -143.0798 -341.68291 268.75068 -356.30716 -439.07333 0 1631300 -439.07475 -439.07475 -5.8318638 -6.1931947 -9.0049957 -2.297401 -439.07475 0 1631400 -439.07484 -439.07484 5.2060532 8.5410074 6.3635322 0.71361993 -439.07484 0 1631500 -439.07484 -439.07484 -0.88844188 -0.18174386 -2.2591056 -0.2244762 -439.07484 0 1631600 -439.07484 -439.07484 0.097995199 0.31623305 0.45046643 -0.47271388 -439.07484 0 1631700 -439.07484 -439.07484 -0.0065541003 -0.015957048 -0.0073799921 0.0036747395 -439.07484 0 1631770 -439.07484 -439.07484 0.0036396143 0.0042432307 0.0037393166 0.0029362955 -439.07484 0 Loop time of 0.262307 on 1 procs for 528 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 = -439.073327218 -439.074844941 -439.074844941 Force two-norm initial, final = 0.699562 9.42522e-06 Force max component initial, final = 0.438796 5.22665e-06 Final line search alpha, max atom move = 1 5.22665e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18398 | 0.18398 | 0.18398 | 0.0 | 70.14 Neigh | 0.0309 | 0.0309 | 0.0309 | 0.0 | 11.78 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 4.23 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.17 Other | | 0.03582 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1631770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631770 -439.10287 -439.10287 -293.88719 -817.74468 290.94756 -354.86444 -439.10287 0 1631800 -439.10447 -439.10447 -0.62437845 -13.067807 17.250723 -6.056051 -439.10447 0 1631900 -439.10465 -439.10465 -3.2122316 -3.9001583 -4.2226012 -1.5139353 -439.10465 0 1632000 -439.10467 -439.10467 11.259403 10.078796 11.414818 12.284595 -439.10467 0 1632100 -439.10467 -439.10467 2.2378997 1.2124901 4.4172181 1.0839909 -439.10467 0 1632200 -439.10467 -439.10467 0.07934863 0.079025269 0.072137099 0.086883523 -439.10467 0 1632226 -439.10467 -439.10467 5.219123e-05 -0.0010601624 -0.001378028 0.0025947641 -439.10467 0 Loop time of 0.231698 on 1 procs for 456 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 = -439.102868623 -439.104668192 -439.104668192 Force two-norm initial, final = 1.15931 8.43332e-06 Force max component initial, final = 1.0069 3.19459e-06 Final line search alpha, max atom move = 1 3.19459e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16698 | 0.16698 | 0.16698 | 0.0 | 72.07 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 10.68 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 6.55 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.04 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.18 Other | | 0.02428 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1632226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632226 -439.12252 -439.12252 -198.56111 -812.64826 325.97026 -109.00534 -439.12252 0 1632300 -439.12363 -439.12363 -4.0380459 14.17694 -13.306983 -12.984094 -439.12363 0 1632400 -439.12365 -439.12365 0.028786904 -0.59699972 1.4091938 -0.72583341 -439.12365 0 1632500 -439.12365 -439.12365 0.21718366 -0.16099782 0.52695401 0.28559477 -439.12365 0 1632600 -439.12365 -439.12365 -0.32357413 -0.045545676 -0.58344999 -0.34172672 -439.12365 0 1632700 -439.12365 -439.12365 -0.068650631 -0.062066593 -0.18464711 0.040761813 -439.12365 0 1632800 -439.12365 -439.12365 -0.093954048 -0.13136713 -0.097683552 -0.052811464 -439.12365 0 1632894 -439.12365 -439.12365 -0.075098701 -0.12144634 -0.079771083 -0.024078677 -439.12365 0 Loop time of 0.314664 on 1 procs for 668 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 = -439.122515416 -439.123654486 -439.123654486 Force two-norm initial, final = 1.08901 0.000196219 Force max component initial, final = 1.0004 0.000149617 Final line search alpha, max atom move = 1 0.000149617 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23702 | 0.23702 | 0.23702 | 0.0 | 75.32 Neigh | 0.027711 | 0.027711 | 0.027711 | 0.0 | 8.81 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 4.07 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.18 Other | | 0.03646 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1632894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632894 -439.11891 -439.11891 63.07939 -497.50283 416.81186 269.92914 -439.11891 0 1632900 -439.11959 -439.11959 160.25388 399.35773 -193.77928 275.18321 -439.11959 0 1633000 -439.12035 -439.12035 0.40807669 0.13955361 2.5121424 -1.427466 -439.12035 0 1633100 -439.12036 -439.12036 -7.6384086 -10.764464 -5.5134097 -6.6373517 -439.12036 0 1633200 -439.12037 -439.12037 -2.0498017 -1.7609075 -2.633751 -1.7547465 -439.12037 0 1633300 -439.12037 -439.12037 -0.22177238 -0.18335794 -0.22566839 -0.25629082 -439.12037 0 1633374 -439.12037 -439.12037 -0.010879853 -0.030676947 -0.023689495 0.021726882 -439.12037 0 Loop time of 0.240231 on 1 procs for 480 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 = -439.118912324 -439.120374122 -439.120374122 Force two-norm initial, final = 0.873607 5.88806e-05 Force max component initial, final = 0.612372 3.77913e-05 Final line search alpha, max atom move = 1 3.77913e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17117 | 0.17117 | 0.17117 | 0.0 | 71.25 Neigh | 0.031398 | 0.031398 | 0.031398 | 0.0 | 13.07 Comm | 0.01045 | 0.01045 | 0.01045 | 0.0 | 4.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.17 Other | | 0.02672 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 132 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 : 1633374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633374 -439.09345 -439.09345 341.00189 -98.084996 519.35423 601.73645 -439.09345 0 1633400 -439.09655 -439.09655 -46.036666 -63.418499 -20.114334 -54.577166 -439.09655 0 1633500 -439.09681 -439.09681 1.2700643 2.0605524 1.1619952 0.58764521 -439.09681 0 1633600 -439.09682 -439.09682 -1.3527397 15.118506 -8.2201589 -10.956566 -439.09682 0 1633700 -439.09682 -439.09682 -0.013725592 -0.21616884 -0.29266358 0.46765565 -439.09682 0 1633800 -439.09682 -439.09682 -0.086733649 0.22698655 -0.20201037 -0.28517713 -439.09682 0 1633900 -439.09682 -439.09682 -0.022505724 -0.032622134 -0.0054331879 -0.029461851 -439.09682 0 1633965 -439.09682 -439.09682 0.02230777 0.045732362 -0.014723335 0.035914282 -439.09682 0 Loop time of 0.306624 on 1 procs for 591 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 = -439.093450718 -439.096823223 -439.096823223 Force two-norm initial, final = 1.00803 8.09529e-05 Force max component initial, final = 0.740728 5.63391e-05 Final line search alpha, max atom move = 1 5.63391e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22481 | 0.22481 | 0.22481 | 0.0 | 73.32 Neigh | 0.03231 | 0.03231 | 0.03231 | 0.0 | 10.54 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 4.29 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.05 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.18 Other | | 0.03564 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1633965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633965 -439.14346 -439.14346 -431.51535 -300.89507 -378.38644 -615.26454 -439.14346 0 1634000 -439.14624 -439.14624 -8.7040511 0.4225338 -18.152996 -8.3816913 -439.14624 0 1634100 -439.14646 -439.14646 -11.712309 -2.9516224 -18.543866 -13.64144 -439.14646 0 1634200 -439.14647 -439.14647 0.86297199 1.1414256 0.7055996 0.74189076 -439.14647 0 1634300 -439.14648 -439.14648 0.17363218 -0.3301606 0.24648201 0.60457513 -439.14648 0 1634400 -439.14648 -439.14648 0.0049820505 0.055068363 0.00078864187 -0.040910854 -439.14648 0 1634500 -439.14648 -439.14648 0.00030219485 0.0019264346 -0.00077209007 -0.00024775993 -439.14648 0 1634600 -439.14648 -439.14648 -0.00015370463 0.00026660293 -0.00051916566 -0.00020855116 -439.14648 0 1634700 -439.14648 -439.14648 8.6960212e-06 8.442729e-06 8.4763591e-06 9.1689755e-06 -439.14648 0 1634800 -439.14648 -439.14648 -6.1217742e-09 -1.1462052e-08 -1.9512071e-09 -4.9520635e-09 -439.14648 0 1634900 -439.14648 -439.14648 3.6134351e-09 2.7934622e-09 3.7910012e-09 4.255842e-09 -439.14648 0 1634951 -439.14648 -439.14648 -2.1465875e-09 -3.8200089e-09 -2.3760376e-09 -2.437159e-10 -439.14648 0 Loop time of 0.477539 on 1 procs for 986 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 = -439.143460387 -439.146475919 -439.146475919 Force two-norm initial, final = 0.982588 5.69399e-12 Force max component initial, final = 0.757577 4.702e-12 Final line search alpha, max atom move = 1 4.702e-12 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35144 | 0.35144 | 0.35144 | 0.0 | 73.59 Neigh | 0.045591 | 0.045591 | 0.045591 | 0.0 | 9.55 Comm | 0.020762 | 0.020762 | 0.020762 | 0.0 | 4.35 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.04 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.19 Other | | 0.05862 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 147 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 : 1634951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634951 -439.10468 -439.10468 538.89496 170.48546 654.51028 791.68913 -439.10468 0 1635000 -439.10936 -439.10936 -80.389268 34.580537 -83.58371 -192.16463 -439.10936 0 1635100 -439.1096 -439.1096 -1.8247377 0.71073177 -0.54065548 -5.6442895 -439.1096 0 1635200 -439.10962 -439.10962 9.5207025 6.7632586 4.502327 17.296522 -439.10962 0 1635300 -439.10963 -439.10963 -0.43430696 -1.2202725 0.1324104 -0.21505875 -439.10963 0 1635374 -439.10963 -439.10963 0.059504041 0.11503959 -0.024213951 0.087686482 -439.10963 0 Loop time of 0.264939 on 1 procs for 423 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 = -439.104677832 -439.109629829 -439.109629829 Force two-norm initial, final = 1.309 0.00018198 Force max component initial, final = 0.97453 0.000141703 Final line search alpha, max atom move = 1 0.000141703 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16448 | 0.16448 | 0.16448 | 0.0 | 62.08 Neigh | 0.057828 | 0.057828 | 0.057828 | 0.0 | 21.83 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 4.93 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.16 Other | | 0.02908 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 212 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 : 1635374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635374 -439.05892 -439.05892 504.94375 180.40346 561.62692 772.80087 -439.05892 0 1635400 -439.06299 -439.06299 -25.518272 -13.04229 -17.910747 -45.601779 -439.06299 0 1635500 -439.06341 -439.06341 6.4669439 -5.318995 8.274737 16.44509 -439.06341 0 1635600 -439.06344 -439.06344 -1.9045263 0.21286145 -5.9228967 -0.0035437356 -439.06344 0 1635700 -439.06344 -439.06344 -0.079498296 -0.31064967 -0.28977378 0.36192856 -439.06344 0 1635800 -439.06344 -439.06344 -0.0041186731 0.016493483 -0.041217052 0.01236755 -439.06344 0 1635900 -439.06344 -439.06344 0.003674235 -0.0079795337 0.0087383827 0.010263856 -439.06344 0 1635962 -439.06344 -439.06344 0.00053109627 0.00031154102 0.00061784328 0.0006639045 -439.06344 0 Loop time of 0.278869 on 1 procs for 588 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 = -439.058921376 -439.063444129 -439.063444129 Force two-norm initial, final = 1.22327 1.28095e-06 Force max component initial, final = 0.951623 8.17592e-07 Final line search alpha, max atom move = 1 8.17592e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19976 | 0.19976 | 0.19976 | 0.0 | 71.63 Neigh | 0.03413 | 0.03413 | 0.03413 | 0.0 | 12.24 Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 4.43 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.05 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.18 Other | | 0.03196 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1635962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635962 -439.00975 -439.00975 229.90064 -75.245123 256.4533 508.49375 -439.00975 0 1636000 -439.01166 -439.01166 -52.079731 -31.764004 -95.072756 -29.402433 -439.01166 0 1636100 -439.0118 -439.0118 1.2719903 -0.1779797 3.1494706 0.8444801 -439.0118 0 1636200 -439.01182 -439.01182 -3.6381443 -3.1900606 -3.6164817 -4.1078905 -439.01182 0 1636300 -439.01182 -439.01182 -0.018242128 -0.80661232 0.31482527 0.43706067 -439.01182 0 1636400 -439.01182 -439.01182 0.077027468 -0.32502527 0.11157365 0.44453403 -439.01182 0 1636500 -439.01182 -439.01182 0.0017502879 0.0021101371 0.0015817106 0.001559016 -439.01182 0 1636600 -439.01182 -439.01182 -1.9444774e-07 1.7194798e-06 -1.3565212e-06 -9.463018e-07 -439.01182 0 1636700 -439.01182 -439.01182 -3.0768527e-08 -4.4745163e-08 -2.5956689e-08 -2.160373e-08 -439.01182 0 1636725 -439.01182 -439.01182 2.6311209e-08 4.4502898e-08 1.3094688e-08 2.1336039e-08 -439.01182 0 Loop time of 0.360389 on 1 procs for 763 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 = -439.009747052 -439.011820229 -439.011820229 Force two-norm initial, final = 0.726815 6.34634e-11 Force max component initial, final = 0.626371 5.48409e-11 Final line search alpha, max atom move = 1 5.48409e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26466 | 0.26466 | 0.26466 | 0.0 | 73.44 Neigh | 0.036239 | 0.036239 | 0.036239 | 0.0 | 10.06 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 4.32 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.18 Other | | 0.04313 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 145 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 : 1636725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636725 -438.96013 -438.96013 -82.130849 -349.16956 -95.623096 198.40011 -438.96013 0 1636800 -438.96057 -438.96057 -10.034943 -1.2551092 -24.616103 -4.2336184 -438.96057 0 1636900 -438.96059 -438.96059 -0.86512964 -2.1831923 -0.73107946 0.31888282 -438.96059 0 1637000 -438.9606 -438.9606 -0.39435363 -0.81006131 -2.5938213 2.2208217 -438.9606 0 1637100 -438.9606 -438.9606 0.033967165 -0.13338645 0.092582004 0.14270594 -438.9606 0 1637165 -438.9606 -438.9606 -0.029920264 -0.02745044 -0.0061586852 -0.056151668 -438.9606 0 Loop time of 0.215904 on 1 procs for 440 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 = -438.960131427 -438.960596403 -438.960596403 Force two-norm initial, final = 0.513471 0.000130247 Force max component initial, final = 0.430185 6.91612e-05 Final line search alpha, max atom move = 1 6.91612e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15385 | 0.15385 | 0.15385 | 0.0 | 71.26 Neigh | 0.026984 | 0.026984 | 0.026984 | 0.0 | 12.50 Comm | 0.0097022 | 0.0097022 | 0.0097022 | 0.0 | 4.49 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.35 Other | | 0.02455 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1637165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637165 -438.91569 -438.91569 -216.8608 -433.2352 -259.68409 42.336889 -438.91569 0 1637200 -438.91578 -438.91578 5.0956713 0.90506279 8.2375951 6.1443562 -438.91578 0 1637300 -438.91578 -438.91578 -0.069534849 -0.46067705 -0.50264252 0.75471503 -438.91578 0 1637400 -438.91578 -438.91578 0.00018031325 0.0060778416 0.00047963359 -0.0060165355 -438.91578 0 1637454 -438.91578 -438.91578 -0.021736154 0.0033509782 -0.020182577 -0.048376862 -438.91578 0 Loop time of 0.115454 on 1 procs for 289 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 = -438.915686265 -438.915783361 -438.915783361 Force two-norm initial, final = 0.624553 7.71888e-05 Force max component initial, final = 0.533735 5.95789e-05 Final line search alpha, max atom move = 1 5.95789e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090903 | 0.090903 | 0.090903 | 0.0 | 78.74 Neigh | 0.0048871 | 0.0048871 | 0.0048871 | 0.0 | 4.23 Comm | 0.0049829 | 0.0049829 | 0.0049829 | 0.0 | 4.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.05 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.19 Other | | 0.01441 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1637454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637454 -438.88129 -438.88129 -179.19454 -337.4367 -231.54336 31.396437 -438.88129 0 1637500 -438.88135 -438.88135 0.018738038 0.80408024 -0.30103316 -0.44683297 -438.88135 0 1637600 -438.88135 -438.88135 -0.079774975 -0.08593878 -0.041809498 -0.11157665 -438.88135 0 1637700 -438.88135 -438.88135 -0.12445177 -0.21664314 -0.098767936 -0.057944233 -438.88135 0 1637800 -438.88135 -438.88135 -0.08729408 -0.12369838 -0.10971395 -0.028469915 -438.88135 0 1637900 -438.88135 -438.88135 -0.0016583592 -0.010789473 -0.0031089262 0.0089233211 -438.88135 0 1638000 -438.88135 -438.88135 -0.00011998069 -0.0001683162 8.2859432e-05 -0.0002744853 -438.88135 0 1638100 -438.88135 -438.88135 -6.8823202e-05 0.00018305309 -5.1471805e-05 -0.00033805089 -438.88135 0 1638150 -438.88135 -438.88135 -5.8116422e-06 1.3393701e-05 -1.1500959e-05 -1.9327669e-05 -438.88135 0 Loop time of 0.300749 on 1 procs for 696 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 = -438.88128795 -438.881349942 -438.881349942 Force two-norm initial, final = 0.505692 3.70589e-08 Force max component initial, final = 0.415659 2.38015e-08 Final line search alpha, max atom move = 1 2.38015e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24316 | 0.24316 | 0.24316 | 0.0 | 80.85 Neigh | 0.0026848 | 0.0026848 | 0.0026848 | 0.0 | 0.89 Comm | 0.012296 | 0.012296 | 0.012296 | 0.0 | 4.09 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.22 Other | | 0.04182 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1638150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638150 -438.85995 -438.85995 -100.97546 -196.30929 -148.1929 41.575812 -438.85995 0 1638200 -438.85998 -438.85998 2.1188646 2.2653593 3.8306056 0.26062875 -438.85998 0 1638300 -438.85998 -438.85998 0.13072614 0.16812817 0.16886146 0.05518879 -438.85998 0 1638400 -438.85998 -438.85998 0.00033050405 -0.0041388769 0.0045727347 0.00055765433 -438.85998 0 1638500 -438.85998 -438.85998 2.2055897e-06 1.5203148e-06 2.4636387e-06 2.6328155e-06 -438.85998 0 1638600 -438.85998 -438.85998 -2.2478359e-08 -2.0843896e-08 -2.7261281e-08 -1.9329898e-08 -438.85998 0 1638608 -438.85998 -438.85998 -4.18593e-08 -2.5640021e-08 -3.7771838e-08 -6.2166042e-08 -438.85998 0 Loop time of 0.203622 on 1 procs for 458 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 = -438.859953579 -438.859980317 -438.859980317 Force two-norm initial, final = 0.307329 9.5543e-11 Force max component initial, final = 0.241791 7.65554e-11 Final line search alpha, max atom move = 1 7.65554e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16343 | 0.16343 | 0.16343 | 0.0 | 80.26 Neigh | 0.0034745 | 0.0034745 | 0.0034745 | 0.0 | 1.71 Comm | 0.0082901 | 0.0082901 | 0.0082901 | 0.0 | 4.07 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.20 Other | | 0.02794 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1638608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638608 -438.85345 -438.85345 -22.600197 -54.571383 -44.520203 31.290994 -438.85345 0 1638700 -438.85345 -438.85345 0.12742024 0.45925166 -0.028226196 -0.048764737 -438.85345 0 1638800 -438.85345 -438.85345 0.081056437 0.081748868 0.090427575 0.070992868 -438.85345 0 1638900 -438.85345 -438.85345 0.045828195 -0.023447583 0.050262598 0.11066957 -438.85345 0 1638959 -438.85345 -438.85345 -0.021687558 -0.015367697 -0.017317262 -0.032377716 -438.85345 0 Loop time of 0.155381 on 1 procs for 351 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 = -438.853448906 -438.853453973 -438.853453973 Force two-norm initial, final = 0.0950193 8.50142e-05 Force max component initial, final = 0.0672105 3.98743e-05 Final line search alpha, max atom move = 1 3.98743e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12266 | 0.12266 | 0.12266 | 0.0 | 78.94 Neigh | 0.0050435 | 0.0050435 | 0.0050435 | 0.0 | 3.25 Comm | 0.006439 | 0.006439 | 0.006439 | 0.0 | 4.14 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.23 Other | | 0.02081 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1638959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638959 -438.86228 -438.86228 47.674852 77.183103 61.93026 3.9111942 -438.86228 0 1639000 -438.86228 -438.86228 0.03361657 -0.0076731399 0.048463523 0.060059326 -438.86228 0 1639100 -438.86228 -438.86228 0.052602168 0.037570386 0.0022471928 0.11798892 -438.86228 0 1639200 -438.86228 -438.86228 0.036332782 0.037929059 0.005402551 0.065666736 -438.86228 0 1639300 -438.86228 -438.86228 0.027962274 0.041657308 0.021534686 0.020694828 -438.86228 0 1639400 -438.86228 -438.86228 -0.0040589787 -0.041075714 0.002622979 0.026275799 -438.86228 0 1639500 -438.86228 -438.86228 -0.00066810535 -0.0049211137 0.0050552428 -0.0021384451 -438.86228 0 1639600 -438.86228 -438.86228 -0.0049610581 -4.2353506e-05 -0.0075453921 -0.0072954287 -438.86228 0 1639700 -438.86228 -438.86228 0.00062628126 0.00063505969 0.00052397145 0.00071981264 -438.86228 0 1639705 -438.86228 -438.86228 -1.4241702e-06 -3.5155734e-05 7.0349995e-06 2.3848224e-05 -438.86228 0 Loop time of 0.319036 on 1 procs for 746 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 = -438.86227944 -438.862282114 -438.862282114 Force two-norm initial, final = 0.121971 3.54115e-07 Force max component initial, final = 0.095058 9.74478e-08 Final line search alpha, max atom move = 1 9.74478e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26017 | 0.26017 | 0.26017 | 0.0 | 81.55 Neigh | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.26 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 3.98 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.05 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.21 Other | | 0.0445 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1639705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639705 -438.88569 -438.88569 128.13201 219.4858 163.08659 1.8236451 -438.88569 0 1639800 -438.88571 -438.88571 -0.36817367 -0.44589808 -0.25832308 -0.40029985 -438.88571 0 1639900 -438.88571 -438.88571 0.0046882318 -0.00020897118 -0.0070417275 0.021315394 -438.88571 0 1640000 -438.88571 -438.88571 -0.00015485714 -0.00033353691 -0.00017722091 4.61864e-05 -438.88571 0 1640041 -438.88571 -438.88571 0.00011405269 4.7173724e-05 0.00014876391 0.00014622044 -438.88571 0 Loop time of 0.138618 on 1 procs for 336 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 = -438.885687319 -438.885711933 -438.885711933 Force two-norm initial, final = 0.336867 2.63782e-07 Force max component initial, final = 0.270324 1.83225e-07 Final line search alpha, max atom move = 1 1.83225e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10887 | 0.10887 | 0.10887 | 0.0 | 78.54 Neigh | 0.0061688 | 0.0061688 | 0.0061688 | 0.0 | 4.45 Comm | 0.0057404 | 0.0057404 | 0.0057404 | 0.0 | 4.14 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.19 Other | | 0.01752 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1640041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640041 -438.92166 -438.92166 205.52455 357.84039 243.04775 15.685506 -438.92166 0 1640100 -438.92172 -438.92172 -0.4749105 0.43117547 -1.139551 -0.71635595 -438.92172 0 1640200 -438.92172 -438.92172 0.15781912 0.062717519 0.25279091 0.15794893 -438.92172 0 1640300 -438.92172 -438.92172 0.30573696 0.55763561 -0.078200734 0.43777601 -438.92172 0 1640400 -438.92172 -438.92172 -1.0923633 -0.90362246 -1.5906205 -0.78284696 -438.92172 0 1640500 -438.92172 -438.92172 -0.02001028 0.015803522 -0.023598774 -0.052235587 -438.92172 0 1640600 -438.92172 -438.92172 -0.022947352 0.033109528 -0.041054942 -0.060896643 -438.92172 0 1640700 -438.92172 -438.92172 -0.056537107 -0.071559474 -0.058760952 -0.039290895 -438.92172 0 1640800 -438.92172 -438.92172 -0.00091450554 0.00048589891 -0.00015967833 -0.0030697372 -438.92172 0 1640900 -438.92172 -438.92172 3.5700108e-07 -1.9674282e-06 -1.0286339e-06 4.0670653e-06 -438.92172 0 1640919 -438.92172 -438.92172 1.0536977e-06 5.0719299e-06 6.2262942e-06 -8.1371309e-06 -438.92172 0 Loop time of 0.368038 on 1 procs for 878 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 = -438.921657442 -438.921722508 -438.921722508 Force two-norm initial, final = 0.533343 1.67791e-08 Force max component initial, final = 0.440759 1.00254e-08 Final line search alpha, max atom move = 1 1.00254e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29608 | 0.29608 | 0.29608 | 0.0 | 80.45 Neigh | 0.0078759 | 0.0078759 | 0.0078759 | 0.0 | 2.14 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 4.03 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.05 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.21 Other | | 0.04829 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1640919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640919 -438.96743 -438.96743 223.10798 429.7528 247.79816 -8.2270245 -438.96743 0 1641000 -438.96752 -438.96752 0.087287306 0.084681057 0.041184127 0.13599673 -438.96752 0 1641100 -438.96752 -438.96752 0.069760981 0.1144691 0.050929186 0.043884656 -438.96752 0 1641200 -438.96752 -438.96752 0.094430343 0.16703538 -0.077208458 0.1934641 -438.96752 0 1641300 -438.96752 -438.96752 0.0056245333 0.0069258922 -0.0034085043 0.013356212 -438.96752 0 1641400 -438.96752 -438.96752 0.0015072108 -0.00074444141 -0.0053633252 0.010629399 -438.96752 0 1641500 -438.96752 -438.96752 0.0011584063 0.0036436728 0.0025493436 -0.0027177973 -438.96752 0 1641560 -438.96752 -438.96752 0.00028026816 -0.001824649 0.0022384359 0.00042701753 -438.96752 0 Loop time of 0.264983 on 1 procs for 641 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 = -438.967432446 -438.967520333 -438.967520333 Force two-norm initial, final = 0.611301 4.88937e-06 Force max component initial, final = 0.5294 2.7577e-06 Final line search alpha, max atom move = 1 2.7577e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21571 | 0.21571 | 0.21571 | 0.0 | 81.41 Neigh | 0.0032618 | 0.0032618 | 0.0032618 | 0.0 | 1.23 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 3.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.20 Other | | 0.03489 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1641560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641560 -439.01798 -439.01798 55.814489 296.61973 54.000186 -183.17645 -439.01798 0 1641600 -439.01843 -439.01843 2.1900252 5.6005145 -2.0818216 3.0513827 -439.01843 0 1641700 -439.01845 -439.01845 3.4559354 0.69229878 4.1788755 5.496632 -439.01845 0 1641800 -439.01845 -439.01845 -0.93933657 -0.56786487 -0.85344222 -1.3967026 -439.01845 0 1641900 -439.01845 -439.01845 0.064738573 0.02773124 0.083942295 0.082542184 -439.01845 0 1641940 -439.01845 -439.01845 0.0031107611 -0.0012910906 0.0014071415 0.0092162324 -439.01845 0 Loop time of 0.185463 on 1 procs for 380 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 = -439.017980398 -439.01845382 -439.01845382 Force two-norm initial, final = 0.441047 2.27653e-05 Force max component initial, final = 0.365445 1.13571e-05 Final line search alpha, max atom move = 1 1.13571e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13813 | 0.13813 | 0.13813 | 0.0 | 74.48 Neigh | 0.016289 | 0.016289 | 0.016289 | 0.0 | 8.78 Comm | 0.0079808 | 0.0079808 | 0.0079808 | 0.0 | 4.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.05 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.20 Other | | 0.02261 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1641940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641940 -439.06573 -439.06573 -271.25181 -23.408767 -304.20084 -486.14583 -439.06573 0 1642000 -439.06765 -439.06765 9.0351099 15.313007 31.877786 -20.085463 -439.06765 0 1642100 -439.06772 -439.06772 19.114817 34.385284 -9.3630531 32.322219 -439.06772 0 1642200 -439.06772 -439.06772 0.63942513 3.2043415 -5.1794942 3.8934282 -439.06772 0 1642300 -439.06773 -439.06773 0.077544568 0.0377654 -0.1649559 0.3598242 -439.06773 0 1642400 -439.06773 -439.06773 0.11297048 0.050065223 0.2563373 0.032508912 -439.06773 0 1642500 -439.06773 -439.06773 0.17329264 0.090626326 0.14707405 0.28217756 -439.06773 0 1642600 -439.06773 -439.06773 0.033960753 0.052334927 0.044680566 0.0048667649 -439.06773 0 1642700 -439.06773 -439.06773 -1.135912e-05 0.00024035703 -0.00016805498 -0.00010637941 -439.06773 0 1642800 -439.06773 -439.06773 -3.5222812e-07 -9.9454806e-07 1.3199233e-07 -1.9412863e-07 -439.06773 0 1642900 -439.06773 -439.06773 3.6753565e-09 6.2748566e-09 -1.9716581e-10 4.9483787e-09 -439.06773 0 1642946 -439.06773 -439.06773 -3.7330433e-09 -5.7232278e-09 -2.29452e-09 -3.181382e-09 -439.06773 0 Loop time of 0.466938 on 1 procs for 1006 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 = -439.065733056 -439.067727232 -439.067727232 Force two-norm initial, final = 0.725679 8.86327e-12 Force max component initial, final = 0.598963 7.04884e-12 Final line search alpha, max atom move = 1 7.04884e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34672 | 0.34672 | 0.34672 | 0.0 | 74.25 Neigh | 0.041829 | 0.041829 | 0.041829 | 0.0 | 8.96 Comm | 0.020488 | 0.020488 | 0.020488 | 0.0 | 4.39 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.19 Other | | 0.05683 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 168 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 : 1642946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642946 -439.10585 -439.10585 -496.64833 -227.09418 -577.85935 -684.99144 -439.10585 0 1643000 -439.10943 -439.10943 -37.795199 -24.034987 -48.676729 -40.673881 -439.10943 0 1643100 -439.10959 -439.10959 -0.72461559 0.54903419 -1.6311009 -1.0917801 -439.10959 0 1643200 -439.1096 -439.1096 0.062737597 0.055317682 0.50217455 -0.36927945 -439.1096 0 1643300 -439.1096 -439.1096 -0.80409582 -1.1943196 0.66817611 -1.886144 -439.1096 0 1643400 -439.1096 -439.1096 -0.01482223 -0.01143484 -0.014545978 -0.018485872 -439.1096 0 1643500 -439.1096 -439.1096 1.3399337e-05 -1.1810892e-05 0.00044073833 -0.00038872943 -439.1096 0 1643600 -439.1096 -439.1096 0.00065664705 0.00071880244 0.00055772092 0.00069341778 -439.1096 0 1643683 -439.1096 -439.1096 -1.2925568e-07 -9.4730978e-08 -1.6171027e-07 -1.3132579e-07 -439.1096 0 Loop time of 0.313203 on 1 procs for 737 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 = -439.105849489 -439.109600281 -439.109600281 Force two-norm initial, final = 1.16041 4.85126e-09 Force max component initial, final = 0.843802 1.33217e-09 Final line search alpha, max atom move = 1 1.33217e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23322 | 0.23322 | 0.23322 | 0.0 | 74.46 Neigh | 0.027548 | 0.027548 | 0.027548 | 0.0 | 8.80 Comm | 0.013728 | 0.013728 | 0.013728 | 0.0 | 4.38 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.05 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.19 Other | | 0.03798 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1643683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643683 -439.13706 -439.13706 -481.88882 -138.23953 -643.05742 -664.3695 -439.13706 0 1643700 -439.14007 -439.14007 83.610621 -48.238823 13.217633 285.85305 -439.14007 0 1643800 -439.14074 -439.14074 -8.0555066 -8.3078898 3.8145506 -19.673181 -439.14074 0 1643900 -439.14077 -439.14077 -0.22386479 0.24336572 1.0342113 -1.9491714 -439.14077 0 1644000 -439.14077 -439.14077 -0.54526346 -0.33402552 -0.56515886 -0.73660601 -439.14077 0 1644100 -439.14077 -439.14077 0.017483608 0.039779519 -0.030856516 0.04352782 -439.14077 0 1644200 -439.14077 -439.14077 0.042807167 0.056483962 0.035655729 0.036281808 -439.14077 0 1644300 -439.14077 -439.14077 0.022872956 0.046961869 0.03131131 -0.0096543113 -439.14077 0 1644400 -439.14077 -439.14077 -0.21466842 -0.27140334 -0.15513692 -0.21746498 -439.14077 0 1644500 -439.14077 -439.14077 0.001605071 0.00078990295 0.0031500867 0.00087522318 -439.14077 0 1644600 -439.14077 -439.14077 6.1063863e-07 -5.8516674e-07 -2.9280056e-07 2.7098832e-06 -439.14077 0 1644700 -439.14077 -439.14077 -1.9269731e-08 -7.6450028e-09 -1.986404e-08 -3.030015e-08 -439.14077 0 1644800 -439.14077 -439.14077 -1.2603257e-08 -3.051087e-09 -1.8687623e-08 -1.6071062e-08 -439.14077 0 1644818 -439.14077 -439.14077 -3.8320959e-09 -6.3483528e-09 -3.1521559e-09 -1.9957789e-09 -439.14077 0 Loop time of 0.623766 on 1 procs for 1135 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 = -439.137061792 -439.140768443 -439.140768443 Force two-norm initial, final = 1.17186 1.02824e-11 Force max component initial, final = 0.818134 7.81295e-12 Final line search alpha, max atom move = 1 7.81295e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46177 | 0.46177 | 0.46177 | 0.0 | 74.03 Neigh | 0.031796 | 0.031796 | 0.031796 | 0.0 | 5.10 Comm | 0.044916 | 0.044916 | 0.044916 | 0.0 | 7.20 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.04 Modify | 0.0065279 | 0.0065279 | 0.0065279 | 0.0 | 1.05 Other | | 0.0785 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1644818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644818 -439.15442 -439.15442 -282.68044 184.20027 -562.80506 -469.43653 -439.15442 0 1644900 -439.15652 -439.15652 -6.2391094 -16.691593 -10.821798 8.7960627 -439.15652 0 1645000 -439.15655 -439.15655 -0.87971363 0.57919526 0.11236782 -3.330704 -439.15655 0 1645100 -439.15656 -439.15656 -2.0725465 2.1814359 -4.1510158 -4.2480596 -439.15656 0 1645200 -439.15656 -439.15656 0.0066808396 -0.082928883 -0.054186852 0.15715825 -439.15656 0 1645300 -439.15656 -439.15656 0.0344738 0.036548786 0.066989815 -0.00011720089 -439.15656 0 1645400 -439.15656 -439.15656 0.001812453 0.011267097 -0.005681404 -0.00014833369 -439.15656 0 1645500 -439.15656 -439.15656 0.0012444639 0.0039809974 0.0012955028 -0.0015431086 -439.15656 0 1645600 -439.15656 -439.15656 -1.6259456e-09 5.4343044e-07 4.5999123e-07 -1.0082995e-06 -439.15656 0 1645700 -439.15656 -439.15656 -4.7851562e-08 -4.1628107e-08 -8.5580442e-08 -1.6346138e-08 -439.15656 0 1645741 -439.15656 -439.15656 -8.5383604e-09 -1.3605875e-08 -1.3122359e-08 1.1131537e-09 -439.15656 0 Loop time of 0.516071 on 1 procs for 923 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 = -439.154417009 -439.156556971 -439.156556971 Force two-norm initial, final = 0.94366 2.34081e-11 Force max component initial, final = 0.692844 1.67378e-11 Final line search alpha, max atom move = 1 1.67378e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40003 | 0.40003 | 0.40003 | 0.0 | 77.51 Neigh | 0.02633 | 0.02633 | 0.02633 | 0.0 | 5.10 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.40 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.16 Other | | 0.0712 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 116 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 : 1645741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645741 -439.15048 -439.15048 -23.788114 590.4431 -468.67611 -193.13134 -439.15048 0 1645800 -439.15145 -439.15145 -5.2240467 -7.6872159 -4.1510261 -3.8338982 -439.15145 0 1645900 -439.15147 -439.15147 0.24137255 3.1176453 -1.6596809 -0.73384667 -439.15147 0 1646000 -439.15147 -439.15147 4.3819514 3.1865363 6.8564896 3.1028284 -439.15147 0 1646100 -439.15147 -439.15147 0.12437277 0.33600182 0.21886182 -0.18174535 -439.15147 0 1646200 -439.15147 -439.15147 -0.11732895 -0.18245127 -0.046797852 -0.12273773 -439.15147 0 1646300 -439.15147 -439.15147 -0.0092304995 -0.0075689998 0.0047674769 -0.024889976 -439.15147 0 1646400 -439.15147 -439.15147 -0.0024141686 -0.0016048937 0.00035229756 -0.0059899097 -439.15147 0 1646435 -439.15147 -439.15147 0.00068097458 0.0021465757 0.0005052168 -0.00060886874 -439.15147 0 Loop time of 0.331166 on 1 procs for 694 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 = -439.150476763 -439.151472907 -439.151472907 Force two-norm initial, final = 0.961213 2.8682e-06 Force max component initial, final = 0.72673 2.63989e-06 Final line search alpha, max atom move = 1 2.63989e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25449 | 0.25449 | 0.25449 | 0.0 | 76.85 Neigh | 0.022738 | 0.022738 | 0.022738 | 0.0 | 6.87 Comm | 0.013395 | 0.013395 | 0.013395 | 0.0 | 4.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.20 Other | | 0.03978 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1646435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646435 -439.12393 -439.12393 228.62097 888.27641 -374.91019 172.4967 -439.12393 0 1646500 -439.12547 -439.12547 -5.68515 -9.7150652 34.263481 -41.603866 -439.12547 0 1646600 -439.1255 -439.1255 8.174643 -6.2417255 24.94813 5.8175248 -439.1255 0 1646700 -439.1255 -439.1255 -1.5199866 -1.7711082 -1.5714045 -1.2174472 -439.1255 0 1646800 -439.12551 -439.12551 -0.75463005 -1.417087 -0.13183433 -0.71496878 -439.12551 0 1646900 -439.12551 -439.12551 0.00098272233 0.0026383139 0.00050778118 -0.00019792813 -439.12551 0 1647000 -439.12551 -439.12551 6.6795063e-07 1.5754619e-06 -6.0119658e-07 1.0295866e-06 -439.12551 0 1647100 -439.12551 -439.12551 1.2561371e-09 -6.5476765e-09 9.3902271e-09 9.2586079e-10 -439.12551 0 1647200 -439.12551 -439.12551 9.6620916e-10 3.6905487e-10 1.3987337e-09 1.1308389e-09 -439.12551 0 1647300 -439.12551 -439.12551 8.2175403e-10 2.2723296e-09 6.11155e-10 -4.1822255e-10 -439.12551 0 1647400 -439.12551 -439.12551 -1.0016046e-09 5.1728175e-10 -2.1297296e-09 -1.3923661e-09 -439.12551 0 1647414 -439.12551 -439.12551 1.8219315e-09 1.2393932e-09 2.1904873e-09 2.0359139e-09 -439.12551 0 Loop time of 0.463344 on 1 procs for 979 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 = -439.123925415 -439.125508231 -439.125508231 Force two-norm initial, final = 1.2102 4.36975e-12 Force max component initial, final = 1.09328 2.69845e-12 Final line search alpha, max atom move = 1 2.69845e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3608 | 0.3608 | 0.3608 | 0.0 | 77.87 Neigh | 0.02641 | 0.02641 | 0.02641 | 0.0 | 5.70 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 4.03 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.04 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.18 Other | | 0.05642 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1647414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647414 -439.08609 -439.08609 341.87836 869.44418 -292.37463 448.56554 -439.08609 0 1647500 -439.08881 -439.08881 -1.4536717 3.4790815 -43.614669 35.774572 -439.08881 0 1647600 -439.08885 -439.08885 -0.73409088 -0.66573548 -0.31431207 -1.2222251 -439.08885 0 1647700 -439.08886 -439.08886 1.7424101 3.6074114 -0.060653527 1.6804723 -439.08886 0 1647800 -439.08886 -439.08886 -0.064936854 0.029710923 0.088534798 -0.31305628 -439.08886 0 1647900 -439.08886 -439.08886 0.05394895 0.060823244 -0.058431324 0.15945493 -439.08886 0 1648000 -439.08886 -439.08886 -0.054272304 -0.073527324 -0.05178905 -0.037500539 -439.08886 0 1648100 -439.08886 -439.08886 -0.0010719137 0.01194024 0.0052702786 -0.02042626 -439.08886 0 1648200 -439.08886 -439.08886 -3.1194529e-06 -1.1047149e-05 -2.0552479e-05 2.2241269e-05 -439.08886 0 1648300 -439.08886 -439.08886 -1.93764e-07 -9.1479054e-08 -2.8324088e-07 -2.0657207e-07 -439.08886 0 1648388 -439.08886 -439.08886 5.2675815e-08 6.6919885e-08 3.690935e-08 5.419821e-08 -439.08886 0 Loop time of 0.477725 on 1 procs for 974 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 = -439.086091249 -439.088857456 -439.088857456 Force two-norm initial, final = 1.26758 1.16333e-10 Force max component initial, final = 1.07026 8.23235e-11 Final line search alpha, max atom move = 1 8.23235e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37082 | 0.37082 | 0.37082 | 0.0 | 77.62 Neigh | 0.028906 | 0.028906 | 0.028906 | 0.0 | 6.05 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 4.01 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.04 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.19 Other | | 0.05775 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1648388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648388 -439.05158 -439.05158 218.42183 404.28853 -215.54113 466.51808 -439.05158 0 1648400 -439.05332 -439.05332 -37.420064 -35.206513 -26.159484 -50.894195 -439.05332 0 1648500 -439.05376 -439.05376 -14.206832 -17.255502 -3.3090779 -22.055915 -439.05376 0 1648600 -439.05378 -439.05378 -1.9974766 -1.8209565 -1.7216166 -2.4498567 -439.05378 0 1648700 -439.05378 -439.05378 0.35377582 -0.13268828 0.92440707 0.26960866 -439.05378 0 1648789 -439.05378 -439.05378 -0.0012242505 0.0007560499 -0.003311758 -0.0011170434 -439.05378 0 Loop time of 0.203603 on 1 procs for 401 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 = -439.051578974 -439.053777746 -439.053777746 Force two-norm initial, final = 0.821312 5.87225e-06 Force max component initial, final = 0.574422 4.08015e-06 Final line search alpha, max atom move = 1 4.08015e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14597 | 0.14597 | 0.14597 | 0.0 | 71.69 Neigh | 0.027073 | 0.027073 | 0.027073 | 0.0 | 13.30 Comm | 0.0087609 | 0.0087609 | 0.0087609 | 0.0 | 4.30 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.16 Other | | 0.02142 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 113 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 : 1648789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648789 -439.01131 -439.01131 15.621689 -226.51344 -122.87974 396.25825 -439.01131 0 1648800 -439.01229 -439.01229 24.593413 20.18971 34.216429 19.3741 -439.01229 0 1648900 -439.01249 -439.01249 13.944135 10.26931 22.026171 9.536925 -439.01249 0 1649000 -439.0125 -439.0125 -0.77500209 -1.972115 -0.018455066 -0.33443617 -439.0125 0 1649100 -439.0125 -439.0125 0.12622821 0.074711496 -0.051817917 0.35579105 -439.0125 0 1649200 -439.0125 -439.0125 0.0020561546 0.021595846 -0.011079839 -0.0043475428 -439.0125 0 1649300 -439.0125 -439.0125 -0.00013780111 -7.9747161e-05 0.00010256274 -0.00043621892 -439.0125 0 1649400 -439.0125 -439.0125 1.8271931e-06 1.6241249e-06 -8.0359457e-07 4.661049e-06 -439.0125 0 1649500 -439.0125 -439.0125 -3.2735056e-06 -3.016812e-06 -3.5449105e-06 -3.2587943e-06 -439.0125 0 1649600 -439.0125 -439.0125 -1.8886261e-07 -1.3078784e-07 -2.3641428e-07 -1.9938571e-07 -439.0125 0 1649684 -439.0125 -439.0125 -1.8465411e-08 2.6779394e-11 -1.8141042e-08 -3.7281972e-08 -439.0125 0 Loop time of 0.430765 on 1 procs for 895 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 = -439.011314321 -439.012498352 -439.012498352 Force two-norm initial, final = 0.595809 7.91845e-11 Force max component initial, final = 0.487996 4.58999e-11 Final line search alpha, max atom move = 1 4.58999e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33744 | 0.33744 | 0.33744 | 0.0 | 78.33 Neigh | 0.023596 | 0.023596 | 0.023596 | 0.0 | 5.48 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 3.97 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.04 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.19 Other | | 0.05164 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 90 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 : 1649684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649684 -438.94408 -438.94408 -40.582476 -555.11908 -39.717136 473.08878 -438.94408 0 1649700 -438.94547 -438.94547 66.550927 39.982673 21.583527 138.08658 -438.94547 0 1649800 -438.94575 -438.94575 -2.5338422 -2.4867854 0.25465635 -5.3693975 -438.94575 0 1649900 -438.94576 -438.94576 -1.4132034 -1.4812932 -1.6238582 -1.1344589 -438.94576 0 1650000 -438.94576 -438.94576 0.10542878 0.26803695 0.031599911 0.016649474 -438.94576 0 1650100 -438.94576 -438.94576 -0.049360749 -0.064469788 -0.029213018 -0.054399442 -438.94576 0 1650200 -438.94576 -438.94576 0.0039738714 -0.0024275837 0.0055331807 0.0088160172 -438.94576 0 1650300 -438.94576 -438.94576 0.0010468597 0.0013155909 0.003928512 -0.0021035237 -438.94576 0 1650400 -438.94576 -438.94576 5.2239929e-05 0.00052206884 -0.00017001878 -0.00019533028 -438.94576 0 1650500 -438.94576 -438.94576 -1.2950488e-08 1.6389578e-06 3.4259135e-06 -5.1037227e-06 -438.94576 0 1650530 -438.94576 -438.94576 -7.1371378e-06 -7.4904913e-06 -7.4033699e-06 -6.5175521e-06 -438.94576 0 Loop time of 0.38952 on 1 procs for 846 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 = -438.944079184 -438.945762106 -438.945762106 Force two-norm initial, final = 0.911658 1.52775e-08 Force max component initial, final = 0.683642 9.23015e-09 Final line search alpha, max atom move = 1 9.23015e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29278 | 0.29278 | 0.29278 | 0.0 | 75.16 Neigh | 0.034409 | 0.034409 | 0.034409 | 0.0 | 8.83 Comm | 0.016089 | 0.016089 | 0.016089 | 0.0 | 4.13 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.04 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.18 Other | | 0.04539 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1650530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650530 -438.85039 -438.85039 -22.998505 -624.76633 -33.209503 588.98032 -438.85039 0 1650600 -438.85261 -438.85261 -11.152678 -7.3359714 -26.867445 0.74538269 -438.85261 0 1650700 -438.85266 -438.85266 13.640572 7.276329 10.770714 22.874674 -438.85266 0 1650800 -438.85267 -438.85267 0.00045466391 1.1791918 -0.41850405 -0.75932379 -438.85267 0 1650900 -438.85267 -438.85267 -0.49333945 -0.66067135 -0.41906306 -0.40028395 -438.85267 0 1651000 -438.85267 -438.85267 0.0039515886 0.0041905208 0.0010783579 0.0065858871 -438.85267 0 1651100 -438.85267 -438.85267 -0.0010157203 -0.0010008779 2.8237817e-05 -0.0020745208 -438.85267 0 1651198 -438.85267 -438.85267 2.0173627e-06 1.8725436e-06 1.0713153e-06 3.1082292e-06 -438.85267 0 Loop time of 0.30873 on 1 procs for 668 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 = -438.850387808 -438.852674869 -438.852674869 Force two-norm initial, final = 1.07211 8.6077e-09 Force max component initial, final = 0.769391 3.82591e-09 Final line search alpha, max atom move = 1 3.82591e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22941 | 0.22941 | 0.22941 | 0.0 | 74.31 Neigh | 0.030195 | 0.030195 | 0.030195 | 0.0 | 9.78 Comm | 0.013089 | 0.013089 | 0.013089 | 0.0 | 4.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.19 Other | | 0.03534 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1651198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651198 -438.7496 -438.7496 -61.143515 -688.12748 -83.287478 587.98441 -438.7496 0 1651200 -438.75015 -438.75015 -116.42205 -225.52599 -40.712904 -83.027273 -438.75015 0 1651300 -438.7517 -438.7517 4.3506719 3.6783044 2.6242905 6.7494207 -438.7517 0 1651400 -438.75175 -438.75175 -5.286764 2.98305 -11.129318 -7.7140239 -438.75175 0 1651500 -438.75175 -438.75175 0.22433247 0.27775266 0.31138614 0.08385861 -438.75175 0 1651600 -438.75175 -438.75175 0.13321223 0.20887703 0.14030866 0.050451003 -438.75175 0 1651700 -438.75175 -438.75175 0.025754346 -0.0050824305 0.0020375172 0.080307951 -438.75175 0 1651800 -438.75175 -438.75175 0.023889219 0.018192565 0.051814512 0.0016605819 -438.75175 0 1651900 -438.75175 -438.75175 0.034014018 0.051768992 0.020219044 0.030054018 -438.75175 0 1652000 -438.75175 -438.75175 -5.1484703e-06 -5.3066003e-06 -5.4307784e-06 -4.7080322e-06 -438.75175 0 1652100 -438.75175 -438.75175 -3.7670333e-10 8.9912102e-09 -3.583636e-09 -6.5376842e-09 -438.75175 0 1652200 -438.75175 -438.75175 -1.3612007e-08 -2.4507625e-08 -2.1987901e-08 5.6595045e-09 -438.75175 0 1652214 -438.75175 -438.75175 -9.4149096e-10 -2.6337773e-09 -3.3664181e-09 3.1757225e-09 -438.75175 0 Loop time of 0.598792 on 1 procs for 1016 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 = -438.749604718 -438.751745943 -438.751745943 Force two-norm initial, final = 1.13124 7.01566e-12 Force max component initial, final = 0.847416 4.14489e-12 Final line search alpha, max atom move = 1 4.14489e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45022 | 0.45022 | 0.45022 | 0.0 | 75.19 Neigh | 0.043174 | 0.043174 | 0.043174 | 0.0 | 7.21 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 3.39 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.15 Other | | 0.08407 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1652214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652214 -438.65747 -438.65747 -21.438336 -600.78758 -78.393706 614.86628 -438.65747 0 1652300 -438.65953 -438.65953 1.7478981 -0.68673909 1.0760533 4.8543801 -438.65953 0 1652400 -438.65956 -438.65956 3.6532518 3.8545614 3.458067 3.6471269 -438.65956 0 1652500 -438.65957 -438.65957 -0.16218644 -0.4471646 1.3179243 -1.357319 -438.65957 0 1652600 -438.65957 -438.65957 -0.032549047 -0.041896078 -0.037981987 -0.017769077 -438.65957 0 1652629 -438.65957 -438.65957 0.0064068881 -0.001003804 0.0054210148 0.014803453 -438.65957 0 Loop time of 0.220541 on 1 procs for 415 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 = -438.65746662 -438.659566211 -438.659566211 Force two-norm initial, final = 1.07611 2.24541e-05 Force max component initial, final = 0.757186 1.82218e-05 Final line search alpha, max atom move = 1 1.82218e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16113 | 0.16113 | 0.16113 | 0.0 | 73.06 Neigh | 0.025466 | 0.025466 | 0.025466 | 0.0 | 11.55 Comm | 0.009222 | 0.009222 | 0.009222 | 0.0 | 4.18 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.18 Other | | 0.02425 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1652629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652629 -438.58014 -438.58014 68.779526 -419.08482 -31.042798 656.4662 -438.58014 0 1652700 -438.58225 -438.58225 17.716784 15.676119 16.173455 21.300778 -438.58225 0 1652800 -438.58231 -438.58231 -1.0163649 -2.7672622 -2.6369731 2.3551407 -438.58231 0 1652900 -438.58232 -438.58232 -0.36876549 -0.12695303 -0.3338907 -0.64545273 -438.58232 0 1653000 -438.58232 -438.58232 0.015388987 -0.0094154101 0.10340739 -0.047825022 -438.58232 0 1653100 -438.58232 -438.58232 0.015597161 0.011056079 -0.0077207314 0.043456136 -438.58232 0 1653200 -438.58232 -438.58232 0.0065291667 0.0036624998 -0.0024379514 0.018362952 -438.58232 0 1653300 -438.58232 -438.58232 0.001585549 0.0014705582 0.00092239035 0.0023636984 -438.58232 0 1653400 -438.58232 -438.58232 -1.4177023e-08 -1.0231375e-07 -3.4936422e-08 9.4719101e-08 -438.58232 0 1653500 -438.58232 -438.58232 -6.5436947e-08 -4.2635303e-08 -9.5183652e-08 -5.8491887e-08 -438.58232 0 1653533 -438.58232 -438.58232 -1.417493e-08 -2.0083067e-08 -1.0240039e-08 -1.2201685e-08 -438.58232 0 Loop time of 0.568133 on 1 procs for 904 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 = -438.580143116 -438.582320606 -438.582320606 Force two-norm initial, final = 0.976823 3.17288e-11 Force max component initial, final = 0.808427 2.47444e-11 Final line search alpha, max atom move = 1 2.47444e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45917 | 0.45917 | 0.45917 | 0.0 | 80.82 Neigh | 0.037371 | 0.037371 | 0.037371 | 0.0 | 6.58 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.22 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.14 Other | | 0.0523 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1653533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653533 -438.51758 -438.51758 122.59043 -275.09235 -1.2478261 644.11146 -438.51758 0 1653600 -438.5195 -438.5195 10.449144 31.595441 1.0793302 -1.327339 -438.5195 0 1653700 -438.51957 -438.51957 3.6328107 8.4686526 -6.5469329 8.9767124 -438.51957 0 1653800 -438.51958 -438.51958 -0.72036424 -0.26839992 -0.19504215 -1.6976506 -438.51958 0 1653900 -438.51958 -438.51958 -0.83492137 -0.45425566 -0.7064599 -1.3440486 -438.51958 0 1653988 -438.51958 -438.51958 0.029560737 -0.013599297 0.042660827 0.05962068 -438.51958 0 Loop time of 0.257923 on 1 procs for 455 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 = -438.517583666 -438.519582996 -438.519582996 Force two-norm initial, final = 0.881096 9.84964e-05 Force max component initial, final = 0.793268 7.34097e-05 Final line search alpha, max atom move = 1 7.34097e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18181 | 0.18181 | 0.18181 | 0.0 | 70.49 Neigh | 0.03666 | 0.03666 | 0.03666 | 0.0 | 14.21 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 4.37 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.17 Other | | 0.02769 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1653988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653988 -438.46952 -438.46952 136.92471 -174.23621 10.074564 574.93577 -438.46952 0 1654000 -438.47072 -438.47072 -20.574926 -14.519075 -4.7328311 -42.472873 -438.47072 0 1654100 -438.47106 -438.47106 2.3233235 -12.210678 -3.0514997 22.232148 -438.47106 0 1654200 -438.47108 -438.47108 -1.1467391 0.012967964 -0.57480546 -2.8783797 -438.47108 0 1654300 -438.47108 -438.47108 -0.083817797 -0.22892688 0.06723114 -0.089757652 -438.47108 0 1654400 -438.47108 -438.47108 0.013213284 -0.07525357 0.0020858207 0.1128076 -438.47108 0 1654500 -438.47108 -438.47108 -0.021611425 -0.023494809 -0.015750143 -0.025589324 -438.47108 0 1654600 -438.47108 -438.47108 -0.02403496 -0.012591334 -0.02310289 -0.036410655 -438.47108 0 1654662 -438.47108 -438.47108 -0.0087452211 -0.010993708 -0.0041244906 -0.011117464 -438.47108 0 Loop time of 0.448849 on 1 procs for 674 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 = -438.469516361 -438.471083394 -438.471083394 Force two-norm initial, final = 0.757531 2.60054e-05 Force max component initial, final = 0.708143 1.3691e-05 Final line search alpha, max atom move = 1 1.3691e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34595 | 0.34595 | 0.34595 | 0.0 | 77.08 Neigh | 0.034078 | 0.034078 | 0.034078 | 0.0 | 7.59 Comm | 0.029851 | 0.029851 | 0.029851 | 0.0 | 6.65 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.13 Other | | 0.03824 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1654662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654662 -438.43583 -438.43583 116.63435 -111.39484 10.018108 451.27978 -438.43583 0 1654700 -438.43674 -438.43674 5.7504926 -45.872614 36.925934 26.198158 -438.43674 0 1654800 -438.4368 -438.4368 0.036259941 4.1189764 -5.1548895 1.1446929 -438.4368 0 1654900 -438.4368 -438.4368 4.0210156 5.759866 -3.5475611 9.8507419 -438.4368 0 1655000 -438.4368 -438.4368 0.08467551 0.1370255 0.066146466 0.050854568 -438.4368 0 1655100 -438.4368 -438.4368 0.049551649 0.014647136 0.071851223 0.062156588 -438.4368 0 1655137 -438.4368 -438.4368 -0.056827332 -0.075619157 -0.064307587 -0.030555252 -438.4368 0 Loop time of 0.220191 on 1 procs for 475 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 = -438.435830799 -438.436804725 -438.436804725 Force two-norm initial, final = 0.586996 0.000185038 Force max component initial, final = 0.555895 9.31697e-05 Final line search alpha, max atom move = 1 9.31697e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16484 | 0.16484 | 0.16484 | 0.0 | 74.86 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 9.91 Comm | 0.0089712 | 0.0089712 | 0.0089712 | 0.0 | 4.07 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.05 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.17 Other | | 0.02408 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 93 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 : 1655137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655137 -438.41537 -438.41537 76.853614 -69.370502 4.1029506 295.82839 -438.41537 0 1655200 -438.41579 -438.41579 0.65392213 -0.44280533 -0.36581676 2.7703885 -438.41579 0 1655300 -438.4158 -438.4158 0.22980846 0.41699002 0.31518452 -0.042749173 -438.4158 0 1655400 -438.41581 -438.41581 -0.04959104 0.20546348 -0.92178291 0.56754631 -438.41581 0 1655500 -438.41581 -438.41581 -0.00068164535 0.0021443832 -0.0019934951 -0.0021958242 -438.41581 0 1655600 -438.41581 -438.41581 -9.1650907e-06 -0.00052973299 0.00083863272 -0.000336395 -438.41581 0 1655700 -438.41581 -438.41581 3.4576641e-07 2.3883561e-06 4.8965879e-07 -1.8407156e-06 -438.41581 0 1655721 -438.41581 -438.41581 -1.8104505e-06 9.7728957e-06 -9.666306e-06 -5.5379411e-06 -438.41581 0 Loop time of 0.275101 on 1 procs for 584 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 = -438.415371699 -438.415805943 -438.415805943 Force two-norm initial, final = 0.384215 1.88506e-08 Force max component initial, final = 0.364438 1.20411e-08 Final line search alpha, max atom move = 1 1.20411e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2093 | 0.2093 | 0.2093 | 0.0 | 76.08 Neigh | 0.021674 | 0.021674 | 0.021674 | 0.0 | 7.88 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 4.08 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.05 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.18 Other | | 0.03228 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1655721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655721 -438.40626 -438.40626 33.030676 -35.349628 -1.0417673 135.48342 -438.40626 0 1655800 -438.40638 -438.40638 3.1717525 4.1834522 2.196446 3.1353593 -438.40638 0 1655900 -438.40638 -438.40638 2.7896471 2.5358305 2.4851293 3.3479814 -438.40638 0 1656000 -438.40638 -438.40638 -0.096749881 -0.040969197 -0.092067063 -0.15721338 -438.40638 0 1656100 -438.40638 -438.40638 -0.20479184 -0.23283885 -0.16021905 -0.22131763 -438.40638 0 1656152 -438.40638 -438.40638 0.00056918494 0.00014045556 0.0011842413 0.00038285799 -438.40638 0 Loop time of 0.190583 on 1 procs for 431 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 = -438.406263097 -438.406379553 -438.406379553 Force two-norm initial, final = 0.178233 1.95474e-06 Force max component initial, final = 0.166914 1.45901e-06 Final line search alpha, max atom move = 1 1.45901e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14706 | 0.14706 | 0.14706 | 0.0 | 77.16 Neigh | 0.012829 | 0.012829 | 0.012829 | 0.0 | 6.73 Comm | 0.00774 | 0.00774 | 0.00774 | 0.0 | 4.06 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.04 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.18 Other | | 0.02255 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1656152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656152 -438.40725 -438.40725 -2.8700696 3.6115386 0.19168903 -12.413436 -438.40725 0 1656200 -438.40727 -438.40727 -4.2032385 -5.1701734 -3.9902854 -3.4492568 -438.40727 0 1656300 -438.40727 -438.40727 -0.38947133 -0.089372501 -0.36077218 -0.71826931 -438.40727 0 1656400 -438.40727 -438.40727 -0.57156177 -0.90667433 0.10654816 -0.91455914 -438.40727 0 1656500 -438.40727 -438.40727 -0.30678463 -0.31669111 0.0013818852 -0.60504466 -438.40727 0 1656600 -438.40727 -438.40727 0.1167194 0.19041727 0.19429789 -0.034556946 -438.40727 0 1656700 -438.40727 -438.40727 0.057022761 0.1381799 0.053157984 -0.0202696 -438.40727 0 1656800 -438.40727 -438.40727 0.086191018 -0.056818052 0.10230895 0.21308216 -438.40727 0 1656900 -438.40727 -438.40727 -0.0022509335 -0.016430981 0.014857758 -0.0051795773 -438.40727 0 1657000 -438.40727 -438.40727 -0.0010766496 0.021163338 0.0037045171 -0.028097804 -438.40727 0 1657100 -438.40727 -438.40727 3.4495407e-05 -0.00035485201 -0.00017211903 0.00063045726 -438.40727 0 1657200 -438.40727 -438.40727 9.5546888e-06 0.00028050842 -0.00012389278 -0.00012795157 -438.40727 0 1657292 -438.40727 -438.40727 -3.5105871e-08 1.938745e-08 -5.3108129e-08 -7.1596932e-08 -438.40727 0 Loop time of 0.50011 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -438.407247075 -438.407272724 -438.407272724 Force two-norm initial, final = 0.0262324 8.85205e-10 Force max component initial, final = 0.0152936 2.76774e-10 Final line search alpha, max atom move = 0.5 1.38387e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40792 | 0.40792 | 0.40792 | 0.0 | 81.57 Neigh | 0.0082939 | 0.0082939 | 0.0082939 | 0.0 | 1.66 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.94 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.05 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.20 Other | | 0.06301 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1657292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657292 -438.41848 -438.41848 -37.565977 43.002313 1.7272668 -157.42751 -438.41848 0 1657300 -438.41852 -438.41852 -41.171149 -74.94441 -82.953329 34.38429 -438.41852 0 1657400 -438.41862 -438.41862 0.068010632 -0.41331782 -0.029945166 0.64729488 -438.41862 0 1657500 -438.41863 -438.41863 0.031535642 0.55954978 -0.49960457 0.034661711 -438.41863 0 1657600 -438.41863 -438.41863 -0.15524628 -0.11262638 -0.19434065 -0.1587718 -438.41863 0 1657700 -438.41863 -438.41863 -0.051732444 -0.11113734 -0.06127229 0.017212303 -438.41863 0 1657800 -438.41863 -438.41863 -0.0088858899 -0.021226151 -0.016195216 0.010763697 -438.41863 0 1657900 -438.41863 -438.41863 -0.0013539137 0.01124681 0.020760216 -0.036068767 -438.41863 0 1658000 -438.41863 -438.41863 -0.0071896758 0.027528045 0.028208596 -0.077305668 -438.41863 0 1658100 -438.41863 -438.41863 0.00031463905 -0.0061971895 0.0028283646 0.004312742 -438.41863 0 1658200 -438.41863 -438.41863 5.8873575e-06 8.0388012e-06 -1.8753045e-06 1.1498576e-05 -438.41863 0 1658300 -438.41863 -438.41863 3.4710308e-07 3.029027e-07 2.1194749e-07 5.2645907e-07 -438.41863 0 1658358 -438.41863 -438.41863 3.0551842e-08 4.2819583e-08 2.9389217e-08 1.9446724e-08 -438.41863 0 Loop time of 0.649205 on 1 procs for 1066 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 = -438.418476396 -438.418625931 -438.418625931 Force two-norm initial, final = 0.207053 6.93565e-11 Force max component initial, final = 0.193954 5.27504e-11 Final line search alpha, max atom move = 1 5.27504e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54967 | 0.54967 | 0.54967 | 0.0 | 84.67 Neigh | 0.019014 | 0.019014 | 0.019014 | 0.0 | 2.93 Comm | 0.019236 | 0.019236 | 0.019236 | 0.0 | 2.96 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.14 Other | | 0.06013 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1658358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658358 -438.44136 -438.44136 -77.906722 77.77459 -2.4914493 -309.00331 -438.44136 0 1658400 -438.44182 -438.44182 -22.288821 -15.010535 -17.98977 -33.866158 -438.44182 0 1658500 -438.44185 -438.44185 1.8428098 6.183136 -2.2161012 1.5613947 -438.44185 0 1658600 -438.44185 -438.44185 1.6704077 2.3851778 1.6592609 0.96678436 -438.44185 0 1658700 -438.44186 -438.44186 -0.019261436 -0.032076309 -0.050505186 0.024797186 -438.44186 0 1658800 -438.44186 -438.44186 -0.0036025569 -0.0026233861 -0.013201297 0.005017012 -438.44186 0 1658900 -438.44186 -438.44186 -1.3747747e-06 -0.00018018914 -6.9973955e-05 0.00024603877 -438.44186 0 1659000 -438.44186 -438.44186 -1.1335527e-06 -4.3780641e-06 -2.07887e-06 3.0562761e-06 -438.44186 0 1659100 -438.44186 -438.44186 -2.5094636e-08 2.4519058e-08 -5.3939736e-08 -4.5863231e-08 -438.44186 0 1659200 -438.44186 -438.44186 -1.2182113e-08 -1.763479e-08 -4.8925558e-09 -1.4018995e-08 -438.44186 0 1659300 -438.44186 -438.44186 -3.5833353e-10 3.1384788e-09 -6.28023e-09 2.0667506e-09 -438.44186 0 1659363 -438.44186 -438.44186 1.1141813e-10 6.1825314e-10 -2.598564e-09 2.3145653e-09 -438.44186 0 Loop time of 0.610435 on 1 procs for 1005 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.441360538 -438.441855205 -438.441855205 Force two-norm initial, final = 0.402467 4.55418e-12 Force max component initial, final = 0.380687 3.20122e-12 Final line search alpha, max atom move = 1 3.20122e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50277 | 0.50277 | 0.50277 | 0.0 | 82.36 Neigh | 0.025876 | 0.025876 | 0.025876 | 0.0 | 4.24 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 3.25 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.17 Other | | 0.0607 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1659363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659363 -438.4776 -438.4776 -110.33333 122.29337 -5.7352294 -447.55813 -438.4776 0 1659400 -438.47852 -438.47852 -55.832817 -54.763114 -40.362489 -72.37285 -438.47852 0 1659500 -438.4786 -438.4786 0.18296798 -1.2437108 2.3076118 -0.51499701 -438.4786 0 1659600 -438.47862 -438.47862 1.4220415 2.321543 0.83711009 1.1074714 -438.47862 0 1659700 -438.47862 -438.47862 0.18981133 0.04919701 -0.49913756 1.0193745 -438.47862 0 1659800 -438.47862 -438.47862 -0.069681179 -0.04186479 -0.095902489 -0.071276258 -438.47862 0 1659900 -438.47862 -438.47862 -0.030205919 -0.050128145 0.054363986 -0.094853598 -438.47862 0 1660000 -438.47862 -438.47862 -0.023955947 0.038498766 -0.081235132 -0.029131476 -438.47862 0 1660100 -438.47862 -438.47862 -0.089945664 -0.15490259 -0.038729355 -0.076205046 -438.47862 0 1660200 -438.47862 -438.47862 0.011267644 0.023046072 0.0070020163 0.003754845 -438.47862 0 1660300 -438.47862 -438.47862 0.00018710565 0.00073416807 0.00065187981 -0.00082473092 -438.47862 0 1660316 -438.47862 -438.47862 0.00051300896 -1.4805502e-05 0.0011574427 0.00039638966 -438.47862 0 Loop time of 0.505292 on 1 procs for 953 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.477599302 -438.478621945 -438.478621945 Force two-norm initial, final = 0.585248 2.4869e-06 Force max component initial, final = 0.55135 1.42577e-06 Final line search alpha, max atom move = 1 1.42577e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37985 | 0.37985 | 0.37985 | 0.0 | 75.17 Neigh | 0.039656 | 0.039656 | 0.039656 | 0.0 | 7.85 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.77 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.17 Other | | 0.0657 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 152 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 : 1660316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660316 -438.52811 -438.52811 -120.6895 189.738 -2.5311855 -549.27531 -438.52811 0 1660400 -438.52964 -438.52964 8.5228311 -7.6177096 -13.461689 46.647891 -438.52964 0 1660500 -438.52966 -438.52966 3.5119391 7.6130616 -0.42738005 3.3501356 -438.52966 0 1660600 -438.52966 -438.52966 -0.24652775 -0.36333033 -0.17338942 -0.2028635 -438.52966 0 1660700 -438.52966 -438.52966 0.24180465 0.27777669 0.15653068 0.29110658 -438.52966 0 1660800 -438.52966 -438.52966 0.085930916 0.22832122 0.095601792 -0.066130261 -438.52966 0 1660900 -438.52966 -438.52966 0.01675018 -0.015600006 0.074636527 -0.0087859794 -438.52966 0 1660936 -438.52966 -438.52966 0.042078966 0.027769106 0.054551151 0.04391664 -438.52966 0 Loop time of 0.369032 on 1 procs for 620 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 = -438.528105217 -438.52966434 -438.52966434 Force two-norm initial, final = 0.731767 9.33245e-05 Force max component initial, final = 0.676596 6.71917e-05 Final line search alpha, max atom move = 1 6.71917e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28704 | 0.28704 | 0.28704 | 0.0 | 77.78 Neigh | 0.03064 | 0.03064 | 0.03064 | 0.0 | 8.30 Comm | 0.013409 | 0.013409 | 0.013409 | 0.0 | 3.63 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.17 Other | | 0.03718 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1660936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660936 -438.59306 -438.59306 -92.88183 301.93938 12.343283 -592.92815 -438.59306 0 1661000 -438.59487 -438.59487 -20.979809 -3.9380252 -3.967487 -55.033915 -438.59487 0 1661100 -438.59495 -438.59495 1.4488003 -0.5336946 6.1947339 -1.3146385 -438.59495 0 1661200 -438.59495 -438.59495 -0.13123963 -0.33840281 -0.20591994 0.15060384 -438.59495 0 1661300 -438.59495 -438.59495 0.0021515944 0.0095469861 0.0014352124 -0.0045274152 -438.59495 0 1661400 -438.59495 -438.59495 0.02191286 0.057729724 0.013029906 -0.0050210483 -438.59495 0 1661500 -438.59495 -438.59495 0.038326259 0.071353001 0.078062598 -0.034436823 -438.59495 0 1661600 -438.59495 -438.59495 0.011795688 0.0062127273 0.018621581 0.010552755 -438.59495 0 1661700 -438.59495 -438.59495 -0.0017928306 -0.0014395687 -0.0019470437 -0.0019918792 -438.59495 0 1661800 -438.59495 -438.59495 -2.8386269e-05 -8.4109386e-05 -7.8523481e-05 7.747406e-05 -438.59495 0 1661900 -438.59495 -438.59495 -1.2658837e-06 -2.4667643e-06 -2.9368525e-06 1.6059659e-06 -438.59495 0 1661904 -438.59495 -438.59495 -1.1344826e-06 -2.5069215e-06 -2.5914999e-06 1.6949736e-06 -438.59495 0 Loop time of 0.590294 on 1 procs for 968 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 = -438.593059791 -438.594952499 -438.594952499 Force two-norm initial, final = 0.835451 4.91824e-09 Force max component initial, final = 0.730291 3.19179e-09 Final line search alpha, max atom move = 1 3.19179e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45677 | 0.45677 | 0.45677 | 0.0 | 77.38 Neigh | 0.040903 | 0.040903 | 0.040903 | 0.0 | 6.93 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 3.35 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.14 Other | | 0.07179 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 156 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 : 1661904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661904 -438.67293 -438.67293 -26.880383 457.55373 44.973141 -583.16802 -438.67293 0 1662000 -438.67488 -438.67488 -9.3225608 -3.063871 -25.669273 0.76546192 -438.67488 0 1662100 -438.6749 -438.6749 -1.3950937 -5.5787656 0.66152559 0.73195891 -438.6749 0 1662200 -438.6749 -438.6749 -0.64075801 -0.52671252 -1.4418844 0.046322908 -438.6749 0 1662300 -438.6749 -438.6749 -7.3632091e-05 -0.0011382584 -0.023016487 0.023933849 -438.6749 0 1662400 -438.6749 -438.6749 0.0076132406 0.0042857861 0.006239642 0.012314294 -438.6749 0 1662500 -438.6749 -438.6749 6.8313945e-05 0.00086806121 0.00017580353 -0.00083892291 -438.6749 0 1662600 -438.6749 -438.6749 7.7015259e-07 -5.675888e-06 -1.2700474e-06 9.2563932e-06 -438.6749 0 1662651 -438.6749 -438.6749 8.0918991e-08 -8.233338e-08 -1.7988046e-08 3.430784e-07 -438.6749 0 Loop time of 0.348221 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 = -438.672933055 -438.674903972 -438.674903972 Force two-norm initial, final = 0.92779 5.2676e-10 Force max component initial, final = 0.718201 4.22666e-10 Final line search alpha, max atom move = 1 4.22666e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26155 | 0.26155 | 0.26155 | 0.0 | 75.11 Neigh | 0.030034 | 0.030034 | 0.030034 | 0.0 | 8.62 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 4.31 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.18 Other | | 0.04086 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 120 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 : 1662651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662651 -438.76754 -438.76754 46.533624 612.25077 79.760369 -552.41026 -438.76754 0 1662700 -438.76937 -438.76937 -36.578193 -25.21464 -25.479954 -59.039984 -438.76937 0 1662800 -438.76947 -438.76947 -1.7306962 -2.1053704 -0.66703336 -2.4196847 -438.76947 0 1662900 -438.76947 -438.76947 -0.054274887 1.3908954 -0.67775286 -0.87596725 -438.76947 0 1663000 -438.76947 -438.76947 0.27661467 0.3005039 0.20156643 0.32777369 -438.76947 0 1663100 -438.76947 -438.76947 0.049309403 -0.032585583 0.22834683 -0.047833036 -438.76947 0 1663200 -438.76947 -438.76947 -0.050371743 -0.052978734 -0.058605739 -0.039530757 -438.76947 0 1663300 -438.76947 -438.76947 0.021158383 0.023644374 0.031016759 0.0088140161 -438.76947 0 1663400 -438.76947 -438.76947 -0.00057137207 -0.00037397702 -0.0013681653 2.8026157e-05 -438.76947 0 1663500 -438.76947 -438.76947 1.4031211e-06 3.0125422e-06 -7.719043e-06 8.9158642e-06 -438.76947 0 1663600 -438.76947 -438.76947 -6.9818434e-09 -2.877915e-08 3.2580121e-08 -2.4746502e-08 -438.76947 0 1663690 -438.76947 -438.76947 -2.9024569e-09 -5.9036027e-09 -2.9690273e-09 1.6525929e-10 -438.76947 0 Loop time of 0.559564 on 1 procs for 1039 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.767536765 -438.769469999 -438.769469999 Force two-norm initial, final = 1.03054 8.8578e-12 Force max component initial, final = 0.753971 7.26562e-12 Final line search alpha, max atom move = 1 7.26562e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4561 | 0.4561 | 0.4561 | 0.0 | 81.51 Neigh | 0.02821 | 0.02821 | 0.02821 | 0.0 | 5.04 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.41 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.15 Other | | 0.05515 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1663690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663690 -438.86861 -438.86861 49.073168 644.46747 65.200566 -562.44854 -438.86861 0 1663700 -438.87029 -438.87029 -11.813225 -15.390068 -20.795701 0.74609229 -438.87029 0 1663800 -438.87074 -438.87074 -18.96365 -20.064773 -2.1853262 -34.640851 -438.87074 0 1663900 -438.87075 -438.87075 1.1072374 0.40522877 1.2311676 1.6853159 -438.87075 0 1664000 -438.87075 -438.87075 0.38025076 0.11812226 0.38200084 0.64062919 -438.87075 0 1664100 -438.87075 -438.87075 0.0067455915 0.2173628 0.49860443 -0.69573046 -438.87075 0 1664200 -438.87075 -438.87075 0.032246077 0.053442988 0.01589731 0.027397935 -438.87075 0 1664300 -438.87075 -438.87075 0.069570972 0.08597341 0.099817373 0.022922132 -438.87075 0 1664400 -438.87075 -438.87075 0.0012799633 0.010059911 -0.0048977447 -0.0013222764 -438.87075 0 1664500 -438.87075 -438.87075 4.3536153e-06 4.8094485e-06 5.6667477e-06 2.5846498e-06 -438.87075 0 1664578 -438.87075 -438.87075 1.7448024e-08 1.447566e-08 -7.7771147e-09 4.5645527e-08 -438.87075 0 Loop time of 0.493042 on 1 procs for 888 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 = -438.868609227 -438.870747047 -438.870747047 Force two-norm initial, final = 1.06706 6.54476e-11 Force max component initial, final = 0.793638 5.62401e-11 Final line search alpha, max atom move = 1 5.62401e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36753 | 0.36753 | 0.36753 | 0.0 | 74.54 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 5.02 Comm | 0.016795 | 0.016795 | 0.016795 | 0.0 | 3.41 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.04 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.16 Other | | 0.08301 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1664578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664578 -438.9585 -438.9585 6.3971988 575.97151 16.074523 -572.85444 -438.9585 0 1664600 -438.96057 -438.96057 -141.23693 -22.779956 -130.62159 -270.30925 -438.96057 0 1664700 -438.96075 -438.96075 -5.0651512 -2.8398252 -5.709225 -6.6464033 -438.96075 0 1664800 -438.96078 -438.96078 4.0906174 2.6875911 4.0205813 5.5636797 -438.96078 0 1664900 -438.96078 -438.96078 0.23260154 0.82759056 0.46530521 -0.59509116 -438.96078 0 1665000 -438.96078 -438.96078 0.25714836 0.34682436 0.22768375 0.19693698 -438.96078 0 1665100 -438.96078 -438.96078 0.087804948 0.072561961 0.1234903 0.067362582 -438.96078 0 1665200 -438.96078 -438.96078 0.02757024 -0.064574189 0.11175119 0.035533716 -438.96078 0 1665300 -438.96078 -438.96078 -0.042939189 -0.04232933 -0.039352131 -0.047136106 -438.96078 0 1665400 -438.96078 -438.96078 -9.3855684e-05 -0.0003016495 4.542424e-05 -2.5341787e-05 -438.96078 0 1665500 -438.96078 -438.96078 -1.0807651e-06 1.8916686e-05 -2.0618021e-05 -1.5409606e-06 -438.96078 0 1665600 -438.96078 -438.96078 -3.2667316e-07 -3.6694215e-07 -3.9854266e-07 -2.1453468e-07 -438.96078 0 1665700 -438.96078 -438.96078 1.2373331e-08 -1.0433976e-08 2.8580883e-08 1.8973087e-08 -438.96078 0 1665800 -438.96078 -438.96078 9.5066458e-11 2.6589357e-09 1.1632593e-09 -3.5369956e-09 -438.96078 0 1665846 -438.96078 -438.96078 -1.7117886e-09 -3.3989483e-09 1.0006459e-09 -2.7370633e-09 -438.96078 0 Loop time of 0.614501 on 1 procs for 1268 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 = -438.958499051 -438.960781037 -438.960781037 Force two-norm initial, final = 1.01267 5.61283e-12 Force max component initial, final = 0.709294 4.18277e-12 Final line search alpha, max atom move = 1 4.18277e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46636 | 0.46636 | 0.46636 | 0.0 | 75.89 Neigh | 0.052082 | 0.052082 | 0.052082 | 0.0 | 8.48 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 3.96 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.04 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.17 Other | | 0.07044 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 184 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 : 1665846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665846 -439.02145 -439.02145 24.963254 511.53248 43.851275 -480.49399 -439.02145 0 1665900 -439.02311 -439.02311 2.7243284 4.3148142 7.5081868 -3.6500156 -439.02311 0 1666000 -439.02319 -439.02319 -0.4263673 10.57015 -20.126233 8.2769811 -439.02319 0 1666100 -439.02319 -439.02319 -0.092231832 -0.55224665 -0.056694547 0.3322457 -439.02319 0 1666200 -439.0232 -439.0232 -0.13443511 0.24665644 0.028697172 -0.67865893 -439.0232 0 1666300 -439.0232 -439.0232 -0.030820419 0.015055283 -0.023402489 -0.084114051 -439.0232 0 1666400 -439.0232 -439.0232 -0.040022415 0.059604271 -0.04728997 -0.13238155 -439.0232 0 1666500 -439.0232 -439.0232 -0.12501865 -0.2072796 -0.05740084 -0.1103755 -439.0232 0 1666600 -439.0232 -439.0232 -0.0002869079 -0.00075647901 0.00065323142 -0.00075747611 -439.0232 0 1666700 -439.0232 -439.0232 6.3946742e-06 4.9497153e-06 -2.3154097e-05 3.7388404e-05 -439.0232 0 1666800 -439.0232 -439.0232 3.4620328e-06 6.497444e-06 1.4099883e-06 2.4786659e-06 -439.0232 0 1666900 -439.0232 -439.0232 2.8210255e-08 9.2587632e-08 -1.06306e-07 9.8349133e-08 -439.0232 0 1667000 -439.0232 -439.0232 8.0883369e-09 1.1837847e-08 1.4195994e-08 -1.7688306e-09 -439.0232 0 1667024 -439.0232 -439.0232 4.3869771e-09 4.1224299e-09 6.0750391e-09 2.9634625e-09 -439.0232 0 Loop time of 0.549191 on 1 procs for 1178 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 = -439.021451001 -439.023195823 -439.023195823 Force two-norm initial, final = 0.87589 1.15089e-11 Force max component initial, final = 0.629937 7.48229e-12 Final line search alpha, max atom move = 1 7.48229e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42939 | 0.42939 | 0.42939 | 0.0 | 78.19 Neigh | 0.031083 | 0.031083 | 0.031083 | 0.0 | 5.66 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 3.98 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.04 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.19 Other | | 0.06562 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1667024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667024 -439.0623 -439.0623 -48.57469 155.44489 139.71188 -440.88084 -439.0623 0 1667100 -439.06392 -439.06392 19.808099 -6.5247939 23.580317 42.368775 -439.06392 0 1667200 -439.06396 -439.06396 -12.45197 -10.337176 -12.165342 -14.85339 -439.06396 0 1667300 -439.06396 -439.06396 -3.2149553 4.0146308 -4.3019123 -9.3575844 -439.06396 0 1667400 -439.06397 -439.06397 0.19234997 0.0047242548 0.77577742 -0.20345175 -439.06397 0 1667500 -439.06397 -439.06397 0.022489184 0.033588268 0.017306279 0.016573003 -439.06397 0 1667600 -439.06397 -439.06397 -0.011084227 -0.010296119 -0.024134608 0.0011780468 -439.06397 0 1667700 -439.06397 -439.06397 -0.003503069 0.013328602 -0.009698927 -0.014138883 -439.06397 0 1667800 -439.06397 -439.06397 6.0802396e-06 -1.4390789e-05 0.00020216603 -0.00016953452 -439.06397 0 1667875 -439.06397 -439.06397 -3.5166648e-08 -7.1717187e-07 9.1641843e-07 -3.047465e-07 -439.06397 0 Loop time of 0.388997 on 1 procs for 851 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 = -439.062304113 -439.063965881 -439.063965881 Force two-norm initial, final = 0.613007 1.66496e-09 Force max component initial, final = 0.542934 1.12832e-09 Final line search alpha, max atom move = 1 1.12832e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29694 | 0.29694 | 0.29694 | 0.0 | 76.33 Neigh | 0.031007 | 0.031007 | 0.031007 | 0.0 | 7.97 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 4.02 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.19 Other | | 0.04454 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 133 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 : 1667875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667875 -439.10003 -439.10003 -271.36629 -506.58211 227.00577 -534.52254 -439.10003 0 1667900 -439.10255 -439.10255 -100.29465 -123.72502 -40.698424 -136.4605 -439.10255 0 1668000 -439.10299 -439.10299 -19.49582 -14.589262 -14.990297 -28.9079 -439.10299 0 1668100 -439.103 -439.103 0.27945072 2.0888619 0.12229543 -1.3728051 -439.103 0 1668200 -439.10301 -439.10301 0.949134 1.307371 1.1874843 0.35254674 -439.10301 0 1668300 -439.10301 -439.10301 0.00081472495 -0.00097767054 -0.004369406 0.0077912514 -439.10301 0 1668400 -439.10301 -439.10301 0.010541118 0.0059222903 0.023826232 0.0018748305 -439.10301 0 1668500 -439.10301 -439.10301 0.004339816 0.0048860817 0.0040505878 0.0040827784 -439.10301 0 1668589 -439.10301 -439.10301 -0.0002957339 -0.0022436564 0.00126348 9.29747e-05 -439.10301 0 Loop time of 0.415463 on 1 procs for 714 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 = -439.100033716 -439.103006671 -439.103006671 Force two-norm initial, final = 0.962195 3.37618e-06 Force max component initial, final = 0.658202 2.76341e-06 Final line search alpha, max atom move = 1 2.76341e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32436 | 0.32436 | 0.32436 | 0.0 | 78.07 Neigh | 0.02728 | 0.02728 | 0.02728 | 0.0 | 6.57 Comm | 0.025666 | 0.025666 | 0.025666 | 0.0 | 6.18 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.14 Other | | 0.03745 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1668589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668589 -439.13983 -439.13983 -384.74474 -942.44782 299.78656 -511.57294 -439.13983 0 1668600 -439.1418 -439.1418 -114.8825 -74.755343 -80.770949 -189.12121 -439.1418 0 1668700 -439.14294 -439.14294 -34.802711 -38.972662 -49.110535 -16.324938 -439.14294 0 1668800 -439.14295 -439.14295 0.98426149 0.97441321 0.1803683 1.7980029 -439.14295 0 1668900 -439.14296 -439.14296 0.81536545 0.95320424 0.59203113 0.90086098 -439.14296 0 1669000 -439.14296 -439.14296 0.020815632 0.01945604 0.026356132 0.016634723 -439.14296 0 1669100 -439.14296 -439.14296 0.01239971 0.032959974 -0.0091411845 0.01338034 -439.14296 0 1669200 -439.14296 -439.14296 0.0032361281 0.0071715039 0.00074258806 0.0017942923 -439.14296 0 1669300 -439.14296 -439.14296 -4.9770379e-06 -2.4472597e-07 -2.6496683e-06 -1.203672e-05 -439.14296 0 1669400 -439.14296 -439.14296 -8.5479687e-10 -1.0949935e-08 1.3531775e-08 -5.1462311e-09 -439.14296 0 1669454 -439.14296 -439.14296 -9.1586461e-10 -1.6655011e-08 8.3849329e-09 5.5224846e-09 -439.14296 0 Loop time of 0.386165 on 1 procs for 865 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 = -439.139831532 -439.142955618 -439.142955618 Force two-norm initial, final = 1.37973 2.41519e-11 Force max component initial, final = 1.16024 2.05159e-11 Final line search alpha, max atom move = 1 2.05159e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29576 | 0.29576 | 0.29576 | 0.0 | 76.59 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 7.20 Comm | 0.015991 | 0.015991 | 0.015991 | 0.0 | 4.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.04 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.20 Other | | 0.04569 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 119 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 : 1669454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669454 -439.16611 -439.16611 -226.16084 -872.84943 383.10605 -188.73915 -439.16611 0 1669500 -439.16773 -439.16773 -3.7107808 -1.4347531 0.7802874 -10.477877 -439.16773 0 1669600 -439.16778 -439.16778 0.62414011 5.316777 -4.1768711 0.73251451 -439.16778 0 1669700 -439.1678 -439.1678 1.0522299 1.1751216 1.0781238 0.90344414 -439.1678 0 1669800 -439.1678 -439.1678 0.13601985 0.11956149 0.042281141 0.24621692 -439.1678 0 1669900 -439.1678 -439.1678 0.28494438 0.56450941 0.74039803 -0.45007429 -439.1678 0 1670000 -439.1678 -439.1678 0.0048019432 0.017404776 0.062984167 -0.065983114 -439.1678 0 1670048 -439.1678 -439.1678 -0.0024594835 -0.017828224 -0.0069175448 0.017367318 -439.1678 0 Loop time of 0.285504 on 1 procs for 594 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 = -439.166113123 -439.167800831 -439.167800831 Force two-norm initial, final = 1.20066 4.91961e-05 Force max component initial, final = 1.07426 2.19595e-05 Final line search alpha, max atom move = 1 2.19595e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21063 | 0.21063 | 0.21063 | 0.0 | 73.78 Neigh | 0.028948 | 0.028948 | 0.028948 | 0.0 | 10.14 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 4.29 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.17 Other | | 0.03307 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1670048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670048 -439.16664 -439.16664 68.315631 -515.36941 477.00685 243.30945 -439.16664 0 1670100 -439.16797 -439.16797 -49.89623 -52.657011 -42.482322 -54.549358 -439.16797 0 1670200 -439.168 -439.168 -1.200886 -1.908347 -1.1142986 -0.58001232 -439.168 0 1670300 -439.16801 -439.16801 -0.68754731 -1.4890144 1.774561 -2.3481885 -439.16801 0 1670400 -439.16801 -439.16801 -0.34376859 0.5908768 -2.4547795 0.83259697 -439.16801 0 1670500 -439.16801 -439.16801 -0.15110829 -0.062147261 -0.39908839 0.0079107754 -439.16801 0 1670600 -439.16801 -439.16801 -0.10638153 0.0068059648 -0.24647167 -0.079478879 -439.16801 0 1670700 -439.16801 -439.16801 -0.11603793 -0.1035616 0.00049534305 -0.24504755 -439.16801 0 1670800 -439.16801 -439.16801 -0.0019537116 0.01959882 0.036650326 -0.062110281 -439.16801 0 1670900 -439.16801 -439.16801 0.0095214721 0.024780582 0.005531477 -0.0017476423 -439.16801 0 1671000 -439.16801 -439.16801 0.00033220279 -0.0031456533 0.0020030222 0.0021392395 -439.16801 0 1671100 -439.16801 -439.16801 0.0016542261 -0.00075248632 0.0032492111 0.0024659534 -439.16801 0 1671200 -439.16801 -439.16801 -1.5176979e-06 -1.3521798e-06 -2.1970896e-06 -1.0038244e-06 -439.16801 0 1671300 -439.16801 -439.16801 4.3593563e-09 5.1739066e-09 1.1761322e-08 -3.8571603e-09 -439.16801 0 1671351 -439.16801 -439.16801 -1.6201806e-08 -1.479615e-08 -1.2199689e-08 -2.1609581e-08 -439.16801 0 Loop time of 0.575023 on 1 procs for 1303 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 = -439.166640772 -439.168010962 -439.168010962 Force two-norm initial, final = 0.922118 3.85648e-11 Force max component initial, final = 0.634208 2.65897e-11 Final line search alpha, max atom move = 1 2.65897e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45198 | 0.45198 | 0.45198 | 0.0 | 78.60 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 4.77 Comm | 0.023439 | 0.023439 | 0.023439 | 0.0 | 4.08 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.05 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.21 Other | | 0.0707 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1671351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671351 -439.14294 -439.14294 345.46232 -117.819 575.13593 579.07003 -439.14294 0 1671400 -439.14597 -439.14597 -16.824888 -68.686978 32.169491 -13.957177 -439.14597 0 1671500 -439.14607 -439.14607 2.1863998 2.8330756 1.9345208 1.7916029 -439.14607 0 1671600 -439.14607 -439.14607 -2.1670862 -1.4821281 -4.6113804 -0.40774999 -439.14607 0 1671700 -439.14608 -439.14608 -0.62829561 -1.2134781 -0.38336854 -0.28804016 -439.14608 0 1671800 -439.14608 -439.14608 -0.084356857 -0.2075136 -0.098933558 0.053376581 -439.14608 0 1671900 -439.14608 -439.14608 -0.00237156 -0.0018729815 -0.0050880943 -0.0001536041 -439.14608 0 Loop time of 0.265262 on 1 procs for 549 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 = -439.142938542 -439.146075755 -439.146075755 Force two-norm initial, final = 1.0359 6.70967e-06 Force max component initial, final = 0.712641 6.2599e-06 Final line search alpha, max atom move = 1 6.2599e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18674 | 0.18674 | 0.18674 | 0.0 | 70.40 Neigh | 0.035485 | 0.035485 | 0.035485 | 0.0 | 13.38 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 4.58 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.18 Other | | 0.03031 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 152 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 : 1671900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671900 -439.19487 -439.19487 -507.01584 -291.07964 -553.10231 -676.86558 -439.19487 0 1672000 -439.19835 -439.19835 -3.3012862 5.0572782 -36.717339 21.756202 -439.19835 0 1672100 -439.19841 -439.19841 -0.44278147 0.49636326 -0.1358825 -1.6888252 -439.19841 0 1672200 -439.19842 -439.19842 -0.0057994621 -0.11979055 0.40843887 -0.30604671 -439.19842 0 1672300 -439.19842 -439.19842 -0.050657766 -0.11800068 0.17462034 -0.20859296 -439.19842 0 1672400 -439.19842 -439.19842 0.049910223 0.044268019 0.062508651 0.042954 -439.19842 0 1672500 -439.19842 -439.19842 0.010627796 0.0045267134 0.014199387 0.013157287 -439.19842 0 1672600 -439.19842 -439.19842 0.011523118 0.02673344 0.013970945 -0.0061350317 -439.19842 0 1672700 -439.19842 -439.19842 0.0002207471 0.0008211195 6.4948244e-05 -0.00022382645 -439.19842 0 1672749 -439.19842 -439.19842 -4.165805e-06 -1.9171409e-05 1.752402e-06 4.9215915e-06 -439.19842 0 Loop time of 0.491812 on 1 procs for 849 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.194869502 -439.19841695 -439.19841695 Force two-norm initial, final = 1.15459 3.48245e-08 Force max component initial, final = 0.833191 2.3589e-08 Final line search alpha, max atom move = 1 2.3589e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34811 | 0.34811 | 0.34811 | 0.0 | 70.78 Neigh | 0.033892 | 0.033892 | 0.033892 | 0.0 | 6.89 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 5.03 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.15 Other | | 0.08418 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 143 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 : 1672749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672749 -439.15742 -439.15742 544.29393 152.92029 709.78083 770.18066 -439.15742 0 1672800 -439.16179 -439.16179 25.876418 15.796021 8.784549 53.048684 -439.16179 0 1672900 -439.16198 -439.16198 18.311177 36.037443 10.177635 8.7184521 -439.16198 0 1673000 -439.16199 -439.16199 0.0063430059 0.89552258 0.49700557 -1.3734991 -439.16199 0 1673100 -439.16199 -439.16199 0.24550313 0.50289161 -0.068707375 0.30232514 -439.16199 0 1673200 -439.16199 -439.16199 0.015683501 0.014027471 0.015365286 0.017657747 -439.16199 0 1673300 -439.16199 -439.16199 0.02748037 0.019706917 0.033689656 0.029044536 -439.16199 0 1673400 -439.16199 -439.16199 0.00093709383 0.0012692034 0.00095755683 0.00058452123 -439.16199 0 1673500 -439.16199 -439.16199 2.2982128e-05 7.3636026e-05 4.453158e-05 -4.9221222e-05 -439.16199 0 1673600 -439.16199 -439.16199 -2.4380462e-08 -2.8941599e-07 1.894728e-07 2.6801797e-08 -439.16199 0 1673676 -439.16199 -439.16199 -2.4010886e-09 -5.4755791e-09 -2.0990026e-09 3.7131583e-10 -439.16199 0 Loop time of 0.409823 on 1 procs for 927 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 = -439.157423463 -439.161994302 -439.161994302 Force two-norm initial, final = 1.32898 7.35211e-12 Force max component initial, final = 0.947767 6.74248e-12 Final line search alpha, max atom move = 1 6.74248e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3054 | 0.3054 | 0.3054 | 0.0 | 74.52 Neigh | 0.035421 | 0.035421 | 0.035421 | 0.0 | 8.64 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 4.34 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.04 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.19 Other | | 0.05025 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 138 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 : 1673676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673676 -439.10981 -439.10981 591.44997 220.5455 722.473 831.33142 -439.10981 0 1673700 -439.1143 -439.1143 23.423674 -84.351455 -5.9760356 160.59851 -439.1143 0 1673800 -439.11488 -439.11488 3.224481 1.057845 2.2439039 6.3716942 -439.11488 0 1673900 -439.11491 -439.11491 -0.89835734 0.34042033 -0.36206012 -2.6734322 -439.11491 0 1674000 -439.11491 -439.11491 0.63967525 -1.3472499 1.2025563 2.0637194 -439.11491 0 1674038 -439.11491 -439.11491 -0.058472955 -0.075798095 -0.067538868 -0.032081902 -439.11491 0 Loop time of 0.194513 on 1 procs for 362 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 = -439.109814979 -439.114908103 -439.114908103 Force two-norm initial, final = 1.40936 0.000159555 Force max component initial, final = 1.02335 9.33632e-05 Final line search alpha, max atom move = 1 9.33632e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1318 | 0.1318 | 0.1318 | 0.0 | 67.76 Neigh | 0.031953 | 0.031953 | 0.031953 | 0.0 | 16.43 Comm | 0.0090656 | 0.0090656 | 0.0090656 | 0.0 | 4.66 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.17 Other | | 0.02128 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 124 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 : 1674038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674038 -439.06008 -439.06008 410.89292 42.935372 535.19656 654.54683 -439.06008 0 1674100 -439.06328 -439.06328 -17.453961 -0.61215342 2.2009003 -53.950631 -439.06328 0 1674200 -439.0634 -439.0634 -17.062593 -19.9358 2.1050955 -33.357074 -439.0634 0 1674300 -439.06342 -439.06342 -0.61470107 -0.66777134 -0.32741104 -0.84892083 -439.06342 0 1674400 -439.06342 -439.06342 -0.71871194 -0.82414369 -1.2730531 -0.058939093 -439.06342 0 1674500 -439.06342 -439.06342 0.083592965 0.098241168 -0.040679551 0.19321728 -439.06342 0 1674600 -439.06342 -439.06342 -0.053575213 -0.0046369135 -0.050892045 -0.10519668 -439.06342 0 1674629 -439.06342 -439.06342 0.0065203449 0.021416851 0.011548419 -0.013404235 -439.06342 0 Loop time of 0.308495 on 1 procs for 591 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 = -439.060083551 -439.063419842 -439.063419842 Force two-norm initial, final = 1.06423 3.60387e-05 Force max component initial, final = 0.806037 2.63875e-05 Final line search alpha, max atom move = 1 2.63875e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22454 | 0.22454 | 0.22454 | 0.0 | 72.78 Neigh | 0.032539 | 0.032539 | 0.032539 | 0.0 | 10.55 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 4.38 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.18 Other | | 0.03722 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1674629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674629 -439.01309 -439.01309 102.56202 -223.86504 184.25021 347.3009 -439.01309 0 1674700 -439.01413 -439.01413 -7.4378845 -13.131959 -4.5297831 -4.651911 -439.01413 0 1674800 -439.01416 -439.01416 2.4318476 3.3610965 3.8179262 0.11651997 -439.01416 0 1674900 -439.01417 -439.01417 1.2827142 1.0319367 1.4828624 1.3333435 -439.01417 0 1675000 -439.01417 -439.01417 0.19227657 -0.040167892 0.15549225 0.46150535 -439.01417 0 1675081 -439.01417 -439.01417 0.021987442 0.0061927541 -0.012313319 0.07208289 -439.01417 0 Loop time of 0.221929 on 1 procs for 452 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 = -439.013094419 -439.014172134 -439.014172134 Force two-norm initial, final = 0.569192 0.000101338 Force max component initial, final = 0.427801 8.87789e-05 Final line search alpha, max atom move = 1 8.87789e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16036 | 0.16036 | 0.16036 | 0.0 | 72.26 Neigh | 0.025405 | 0.025405 | 0.025405 | 0.0 | 11.45 Comm | 0.0097034 | 0.0097034 | 0.0097034 | 0.0 | 4.37 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.17 Other | | 0.02602 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1675081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675081 -438.97262 -438.97262 -130.27684 -378.13929 -114.23416 101.54293 -438.97262 0 1675100 -438.97276 -438.97276 -8.2833266 0.77346644 -17.896552 -7.7268943 -438.97276 0 1675200 -438.97278 -438.97278 -0.45891824 -0.20839737 -0.14329284 -1.0250645 -438.97278 0 1675300 -438.97279 -438.97279 -1.2007927 -3.1155444 1.299885 -1.7867186 -438.97279 0 1675400 -438.97279 -438.97279 0.19078071 -0.066809138 0.28956948 0.34958179 -438.97279 0 1675500 -438.97279 -438.97279 0.036349062 0.071304327 0.039892471 -0.0021496137 -438.97279 0 1675528 -438.97279 -438.97279 -6.8517742e-05 6.5291278e-05 6.8013922e-05 -0.00033885843 -438.97279 0 Loop time of 0.201114 on 1 procs for 447 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 = -438.972615181 -438.972786591 -438.972786591 Force two-norm initial, final = 0.503626 2.23356e-06 Force max component initial, final = 0.465826 7.43346e-07 Final line search alpha, max atom move = 1 7.43346e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15516 | 0.15516 | 0.15516 | 0.0 | 77.15 Neigh | 0.012068 | 0.012068 | 0.012068 | 0.0 | 6.00 Comm | 0.0083287 | 0.0083287 | 0.0083287 | 0.0 | 4.14 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.05 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.20 Other | | 0.02506 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1675528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675528 -438.94218 -438.94218 -174.52524 -342.1157 -202.49505 21.035026 -438.94218 0 1675600 -438.94224 -438.94224 -0.027155988 -0.0778843 -0.057055741 0.053472079 -438.94224 0 1675700 -438.94224 -438.94224 -0.016495442 -0.017386469 -0.015651493 -0.016448365 -438.94224 0 1675800 -438.94224 -438.94224 -0.00014224299 9.6562749e-05 0.00024725378 -0.00077054548 -438.94224 0 1675900 -438.94224 -438.94224 -1.1565525e-07 1.593973e-06 -3.2939086e-06 1.3529698e-06 -438.94224 0 1676000 -438.94224 -438.94224 4.366371e-09 1.0330328e-09 3.1695998e-09 8.8964803e-09 -438.94224 0 1676100 -438.94224 -438.94224 1.2811555e-08 9.2695945e-09 9.9180402e-09 1.9247031e-08 -438.94224 0 1676129 -438.94224 -438.94224 -1.3492991e-09 -1.1416688e-09 -1.1781823e-09 -1.7280462e-09 -438.94224 0 Loop time of 0.253934 on 1 procs for 601 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 = -438.942175618 -438.942239111 -438.942239111 Force two-norm initial, final = 0.490589 3.23455e-12 Force max component initial, final = 0.421418 2.12806e-12 Final line search alpha, max atom move = 1 2.12806e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20532 | 0.20532 | 0.20532 | 0.0 | 80.85 Neigh | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 1.01 Comm | 0.01032 | 0.01032 | 0.01032 | 0.0 | 4.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.21 Other | | 0.03508 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1676129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676129 -438.92337 -438.92337 -97.91523 -198.53988 -134.12403 38.918226 -438.92337 0 1676200 -438.9234 -438.9234 1.1476245 0.98472412 0.26276497 2.1953845 -438.9234 0 1676300 -438.9234 -438.9234 0.31825701 0.49871784 -0.034996274 0.49104947 -438.9234 0 1676400 -438.9234 -438.9234 0.17051549 0.030546464 0.51801297 -0.037012965 -438.9234 0 1676500 -438.9234 -438.9234 -0.059146671 -0.14443053 0.0027846229 -0.035794105 -438.9234 0 1676600 -438.9234 -438.9234 0.0057218879 0.0081366737 0.010182227 -0.0011532367 -438.9234 0 1676700 -438.9234 -438.9234 0.0097104555 0.0056822248 0.015981984 0.0074671576 -438.9234 0 1676800 -438.9234 -438.9234 4.8456548e-05 4.3031752e-05 1.5918115e-05 8.6419776e-05 -438.9234 0 1676900 -438.9234 -438.9234 -1.549327e-09 -1.3286644e-08 1.0792387e-09 7.5594241e-09 -438.9234 0 1676906 -438.9234 -438.9234 1.878769e-09 2.704138e-08 -3.8351025e-08 1.6945952e-08 -438.9234 0 Loop time of 0.324531 on 1 procs for 777 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 = -438.923370752 -438.923400226 -438.923400226 Force two-norm initial, final = 0.299155 1.79349e-10 Force max component initial, final = 0.244536 5.43202e-11 Final line search alpha, max atom move = 1 5.43202e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26263 | 0.26263 | 0.26263 | 0.0 | 80.93 Neigh | 0.0038035 | 0.0038035 | 0.0038035 | 0.0 | 1.17 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 4.05 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.05 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.23 Other | | 0.04406 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1676906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676906 -438.91764 -438.91764 -17.547085 -54.162878 -37.962004 39.483627 -438.91764 0 1677000 -438.91764 -438.91764 0.55571755 0.50082461 0.32642053 0.8399075 -438.91764 0 1677100 -438.91764 -438.91764 -0.22907168 -0.24136988 0.015933299 -0.46177848 -438.91764 0 1677200 -438.91764 -438.91764 -0.033895279 -0.017100311 -0.10083608 0.016250556 -438.91764 0 1677300 -438.91764 -438.91764 -0.00032983483 0.00026526073 -0.00010673402 -0.0011480312 -438.91764 0 1677400 -438.91764 -438.91764 1.0501771e-05 9.4841418e-06 1.0967204e-05 1.1053966e-05 -438.91764 0 1677500 -438.91764 -438.91764 -1.2511734e-09 2.0582961e-08 -3.2770143e-08 8.4336612e-09 -438.91764 0 1677600 -438.91764 -438.91764 -5.792611e-09 2.8499978e-09 -2.2750518e-09 -1.7952779e-08 -438.91764 0 1677677 -438.91764 -438.91764 -5.1781782e-09 -1.0371015e-08 -1.9851136e-09 -3.1784067e-09 -438.91764 0 Loop time of 0.316123 on 1 procs for 771 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 = -438.917635564 -438.917641708 -438.917641708 Force two-norm initial, final = 0.09499 1.99218e-11 Force max component initial, final = 0.066707 1.27732e-11 Final line search alpha, max atom move = 1 1.27732e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25723 | 0.25723 | 0.25723 | 0.0 | 81.37 Neigh | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.60 Comm | 0.0129 | 0.0129 | 0.0129 | 0.0 | 4.08 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.22 Other | | 0.04327 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 9 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 : 1677677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677677 -438.92555 -438.92555 55.254621 80.612882 55.870099 29.280883 -438.92555 0 1677700 -438.92555 -438.92555 7.6155499 9.2296884 3.5412018 10.075759 -438.92555 0 1677800 -438.92555 -438.92555 0.082537853 0.37549418 -0.20187435 0.073993724 -438.92555 0 1677900 -438.92555 -438.92555 -0.011241776 0.027961081 0.070845548 -0.13253196 -438.92555 0 1678000 -438.92555 -438.92555 -0.0011488734 -0.0018566582 -0.00092497561 -0.00066498642 -438.92555 0 1678015 -438.92555 -438.92555 0.00029675751 -0.00027426118 0.00052912077 0.00063541293 -438.92555 0 Loop time of 0.133498 on 1 procs for 338 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 = -438.925547321 -438.925551894 -438.925551894 Force two-norm initial, final = 0.126151 1.49383e-06 Force max component initial, final = 0.0992817 7.82605e-07 Final line search alpha, max atom move = 1 7.82605e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10765 | 0.10765 | 0.10765 | 0.0 | 80.64 Neigh | 0.0021846 | 0.0021846 | 0.0021846 | 0.0 | 1.64 Comm | 0.0055571 | 0.0055571 | 0.0055571 | 0.0 | 4.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.05 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.22 Other | | 0.01775 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1678015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678015 -438.94624 -438.94624 139.40138 228.18685 152.9701 37.04717 -438.94624 0 1678100 -438.94627 -438.94627 -1.5268201 -1.8004933 -0.9698076 -1.8101595 -438.94627 0 1678200 -438.94627 -438.94627 0.013405763 0.027521059 0.006027456 0.0066687748 -438.94627 0 1678300 -438.94627 -438.94627 0.042692404 0.085706932 0.0015701764 0.040800104 -438.94627 0 1678372 -438.94627 -438.94627 -0.087108354 -0.11069595 -0.089999098 -0.060630019 -438.94627 0 Loop time of 0.165186 on 1 procs for 357 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 = -438.946237964 -438.946270891 -438.946270891 Force two-norm initial, final = 0.341707 0.000192557 Force max component initial, final = 0.281041 0.000136329 Final line search alpha, max atom move = 1 0.000136329 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.132 | 0.132 | 0.132 | 0.0 | 79.91 Neigh | 0.0041418 | 0.0041418 | 0.0041418 | 0.0 | 2.51 Comm | 0.0067205 | 0.0067205 | 0.0067205 | 0.0 | 4.07 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.20 Other | | 0.02193 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1678372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678372 -438.97836 -438.97836 202.31052 361.87835 203.50864 41.544587 -438.97836 0 1678400 -438.97843 -438.97843 -0.21045617 0.26823894 1.8498647 -2.7494721 -438.97843 0 1678500 -438.97843 -438.97843 -0.22577162 -0.486607 -0.041896335 -0.14881153 -438.97843 0 1678600 -438.97843 -438.97843 -0.029640627 -0.059631833 -0.051703258 0.022413211 -438.97843 0 1678700 -438.97843 -438.97843 -0.024616833 -0.042439878 0.05395851 -0.085369131 -438.97843 0 1678732 -438.97843 -438.97843 -0.10491334 -0.11033498 -0.11206972 -0.092335301 -438.97843 0 Loop time of 0.151889 on 1 procs for 360 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 = -438.97835872 -438.978429515 -438.978429515 Force two-norm initial, final = 0.514247 0.000224794 Force max component initial, final = 0.445735 0.000138053 Final line search alpha, max atom move = 1 0.000138053 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12143 | 0.12143 | 0.12143 | 0.0 | 79.95 Neigh | 0.0038965 | 0.0038965 | 0.0038965 | 0.0 | 2.57 Comm | 0.0060904 | 0.0060904 | 0.0060904 | 0.0 | 4.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.06 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.21 Other | | 0.02005 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1678732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678732 -439.0206 -439.0206 116.79766 349.73087 74.259135 -73.597038 -439.0206 0 1678800 -439.02078 -439.02078 -0.73885744 -1.4912712 -0.70256207 -0.022739049 -439.02078 0 1678900 -439.02079 -439.02079 -2.7404107 -2.1528363 -0.6113816 -5.4570142 -439.02079 0 1679000 -439.02079 -439.02079 -0.42265172 -0.29280371 -0.55643393 -0.41871753 -439.02079 0 1679100 -439.02079 -439.02079 -0.033819992 -0.085566934 -0.59159535 0.57570231 -439.02079 0 1679200 -439.02079 -439.02079 0.0582016 0.031166749 0.05130427 0.09213378 -439.02079 0 1679300 -439.02079 -439.02079 0.021927105 -0.015883058 0.022881951 0.05878242 -439.02079 0 1679400 -439.02079 -439.02079 0.033935024 0.021647489 0.037969106 0.042188476 -439.02079 0 1679500 -439.02079 -439.02079 -0.0014792264 0.0040960108 -0.007514814 -0.0010188761 -439.02079 0 1679600 -439.02079 -439.02079 0.0021903216 0.0012325693 0.0030815286 0.0022568669 -439.02079 0 1679700 -439.02079 -439.02079 -1.3429249e-05 2.4238436e-07 -3.048462e-05 -1.0045511e-05 -439.02079 0 1679800 -439.02079 -439.02079 3.2386673e-07 1.0732696e-06 -8.1515776e-07 7.1348834e-07 -439.02079 0 1679900 -439.02079 -439.02079 -3.288147e-09 -7.3766565e-09 1.1436272e-08 -1.3924057e-08 -439.02079 0 1680000 -439.02079 -439.02079 -2.9330805e-09 -7.0593525e-09 6.412263e-10 -2.3811152e-09 -439.02079 0 1680093 -439.02079 -439.02079 -3.1615556e-09 -2.7204513e-09 -2.866196e-09 -3.8980196e-09 -439.02079 0 Loop time of 0.602293 on 1 procs for 1361 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 = -439.020599012 -439.020785789 -439.020785789 Force two-norm initial, final = 0.451605 7.03543e-12 Force max component initial, final = 0.430823 4.80287e-12 Final line search alpha, max atom move = 1 4.80287e-12 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47479 | 0.47479 | 0.47479 | 0.0 | 78.83 Neigh | 0.0080254 | 0.0080254 | 0.0080254 | 0.0 | 1.33 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 3.90 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.04 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.20 Other | | 0.09453 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1680093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680093 -439.06822 -439.06822 -147.20929 138.72096 -246.73218 -333.61665 -439.06822 0 1680100 -439.06842 -439.06842 246.17733 353.84824 250.98873 133.69502 -439.06842 0 1680200 -439.0693 -439.0693 2.9349963 -3.3509332 11.206336 0.94958595 -439.0693 0 1680300 -439.06931 -439.06931 -12.23607 -15.01777 -10.571383 -11.119058 -439.06931 0 1680400 -439.06931 -439.06931 0.23221635 0.30600258 0.19954848 0.19109798 -439.06931 0 1680500 -439.06931 -439.06931 -0.0058443219 -0.0070023544 -0.008652976 -0.0018776353 -439.06931 0 1680600 -439.06931 -439.06931 -7.9049563e-05 4.1135836e-05 -0.00019445458 -8.3829944e-05 -439.06931 0 1680700 -439.06931 -439.06931 -4.1846453e-07 1.1958328e-06 2.8901535e-08 -2.4801279e-06 -439.06931 0 1680800 -439.06931 -439.06931 -1.9635666e-08 -2.1080709e-08 -1.2504465e-08 -2.5321824e-08 -439.06931 0 1680873 -439.06931 -439.06931 -1.8361211e-09 -3.8677492e-10 -2.0443373e-09 -3.077251e-09 -439.06931 0 Loop time of 0.345532 on 1 procs for 780 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 = -439.068216844 -439.069310467 -439.069310467 Force two-norm initial, final = 0.552371 4.93589e-12 Force max component initial, final = 0.410999 3.79117e-12 Final line search alpha, max atom move = 1 3.79117e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.264 | 0.264 | 0.264 | 0.0 | 76.40 Neigh | 0.022092 | 0.022092 | 0.022092 | 0.0 | 6.39 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 4.24 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.20 Other | | 0.04398 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1680873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680873 -439.11426 -439.11426 -450.62591 -146.37461 -589.35403 -616.14908 -439.11426 0 1680900 -439.11702 -439.11702 -18.40264 7.0357614 -17.825565 -44.418116 -439.11702 0 1681000 -439.11733 -439.11733 0.99217386 2.3303856 -0.2651066 0.91124255 -439.11733 0 1681100 -439.11734 -439.11734 2.1113254 2.076267 0.66208029 3.5956289 -439.11734 0 1681200 -439.11734 -439.11734 -0.1442255 -0.20810893 -0.5943716 0.36980403 -439.11734 0 1681300 -439.11734 -439.11734 -0.0033410814 -0.0018322732 -0.013863838 0.0056728673 -439.11734 0 1681400 -439.11734 -439.11734 0.00034609755 -0.00063705293 0.00039128383 0.0012840618 -439.11734 0 1681442 -439.11734 -439.11734 0.00026196536 0.00024775614 0.00020372278 0.00033441716 -439.11734 0 Loop time of 0.374105 on 1 procs for 569 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.114259133 -439.117337918 -439.117337918 Force two-norm initial, final = 1.08562 5.72246e-07 Force max component initial, final = 0.758988 4.11877e-07 Final line search alpha, max atom move = 1 4.11877e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24282 | 0.24282 | 0.24282 | 0.0 | 64.91 Neigh | 0.028871 | 0.028871 | 0.028871 | 0.0 | 7.72 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 9.67 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.14 Other | | 0.06561 | | | 17.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 103 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 : 1681442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681442 -439.15436 -439.15436 -574.72995 -259.32028 -735.74294 -729.12664 -439.15436 0 1681500 -439.15844 -439.15844 -13.776751 -6.0920068 2.104962 -37.343207 -439.15844 0 1681600 -439.15852 -439.15852 -7.412524 -8.1281608 -9.9709078 -4.1385034 -439.15852 0 1681700 -439.15852 -439.15852 -0.30992534 -0.97775707 -0.38541031 0.43339138 -439.15852 0 1681800 -439.15852 -439.15852 -0.01971678 0.012046314 -0.065273669 -0.0059229854 -439.15852 0 1681900 -439.15852 -439.15852 -0.023592649 -0.022294777 -0.023406714 -0.025076455 -439.15852 0 1682000 -439.15852 -439.15852 0.00024627679 0.00015325227 0.00024455476 0.00034102333 -439.15852 0 1682090 -439.15852 -439.15852 3.2117477e-08 4.3406249e-07 5.6332283e-07 -9.0103289e-07 -439.15852 0 Loop time of 0.531705 on 1 procs for 648 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 = -439.154360262 -439.158522735 -439.158522735 Force two-norm initial, final = 1.33708 1.71269e-09 Force max component initial, final = 0.906053 1.10933e-09 Final line search alpha, max atom move = 1 1.10933e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36862 | 0.36862 | 0.36862 | 0.0 | 69.33 Neigh | 0.05159 | 0.05159 | 0.05159 | 0.0 | 9.70 Comm | 0.030433 | 0.030433 | 0.030433 | 0.0 | 5.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.08038 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 110 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 : 1682090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682090 -439.18431 -439.18431 -478.75748 -109.58846 -689.21866 -637.46532 -439.18431 0 1682100 -439.18697 -439.18697 176.9009 273.04938 315.83752 -58.184202 -439.18697 0 1682200 -439.1876 -439.1876 -1.6914356 -0.079127606 -3.0264315 -1.9687477 -439.1876 0 1682300 -439.18762 -439.18762 -5.0397475 -6.9210823 -3.2890073 -4.9091528 -439.18762 0 1682400 -439.18762 -439.18762 -0.34704429 -1.3767954 -0.78393934 1.1196019 -439.18762 0 1682500 -439.18763 -439.18763 0.18494721 0.19024236 0.23690591 0.12769336 -439.18763 0 1682600 -439.18763 -439.18763 -0.092149193 -0.10867614 -0.067515472 -0.10025597 -439.18763 0 1682664 -439.18763 -439.18763 0.0014436586 0.00091641398 0.001688064 0.0017264977 -439.18763 0 Loop time of 0.351842 on 1 procs for 574 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 = -439.184311244 -439.187625776 -439.187625776 Force two-norm initial, final = 1.18317 3.24589e-06 Force max component initial, final = 0.848468 2.12503e-06 Final line search alpha, max atom move = 1 2.12503e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25828 | 0.25828 | 0.25828 | 0.0 | 73.41 Neigh | 0.036776 | 0.036776 | 0.036776 | 0.0 | 10.45 Comm | 0.013861 | 0.013861 | 0.013861 | 0.0 | 3.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.21 Other | | 0.04207 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1682664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682664 -439.19748 -439.19748 -274.4867 210.70772 -598.93714 -435.2307 -439.19748 0 1682700 -439.19927 -439.19927 -97.022724 -91.327931 -98.948032 -100.79221 -439.19927 0 1682800 -439.19934 -439.19934 1.4794221 -8.8103263 2.6936766 10.554916 -439.19934 0 1682900 -439.19934 -439.19934 0.2386509 -1.7933381 -1.0227867 3.5320775 -439.19934 0 1683000 -439.19935 -439.19935 -0.3069552 -0.16157705 -0.51316371 -0.24612483 -439.19935 0 1683100 -439.19935 -439.19935 -0.082683181 -0.1675739 -0.071835312 -0.0086403317 -439.19935 0 1683200 -439.19935 -439.19935 0.00023299103 0.0016775308 -0.0041788235 0.0032002658 -439.19935 0 1683300 -439.19935 -439.19935 0.0017833482 0.00068748257 0.0017494668 0.0029130953 -439.19935 0 1683400 -439.19935 -439.19935 2.4716269e-05 1.3806364e-05 1.5101207e-05 4.5241236e-05 -439.19935 0 1683500 -439.19935 -439.19935 -3.2170883e-07 -3.585559e-07 -2.5869474e-07 -3.4787585e-07 -439.19935 0 1683600 -439.19935 -439.19935 7.4366145e-10 -5.9343646e-09 -3.7963249e-09 1.1961674e-08 -439.19935 0 1683618 -439.19935 -439.19935 -1.2548038e-10 4.2728302e-10 4.1084066e-10 -1.2145648e-09 -439.19935 0 Loop time of 0.457684 on 1 procs for 954 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 = -439.197477623 -439.199345831 -439.199345831 Force two-norm initial, final = 0.95931 3.03165e-12 Force max component initial, final = 0.737118 1.49471e-12 Final line search alpha, max atom move = 1 1.49471e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35836 | 0.35836 | 0.35836 | 0.0 | 78.30 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 5.33 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 3.98 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.04 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.18 Other | | 0.05567 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 96 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 : 1683618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683618 -439.18793 -439.18793 10.991973 631.01676 -478.49563 -119.54522 -439.18793 0 1683700 -439.18888 -439.18888 1.3133735 0.40493085 0.053046559 3.4821432 -439.18888 0 1683800 -439.18889 -439.18889 0.56076298 0.40013444 0.35155862 0.93059588 -439.18889 0 1683900 -439.18889 -439.18889 0.088792235 0.13529362 -0.064483769 0.19556686 -439.18889 0 1684000 -439.18889 -439.18889 0.0085107907 0.0086688005 0.008761887 0.0081016846 -439.18889 0 1684100 -439.18889 -439.18889 -0.00077094014 0.0010037215 0.00049835008 -0.003814892 -439.18889 0 1684200 -439.18889 -439.18889 -0.0002423146 -0.00024166193 -0.00023967393 -0.00024560794 -439.18889 0 1684300 -439.18889 -439.18889 -2.8951217e-06 -4.6330712e-05 1.0048723e-05 2.7596624e-05 -439.18889 0 1684400 -439.18889 -439.18889 4.619594e-08 5.3480343e-08 5.7748951e-08 2.7358525e-08 -439.18889 0 1684500 -439.18889 -439.18889 1.4545684e-08 9.932588e-09 1.9142744e-08 1.456172e-08 -439.18889 0 1684534 -439.18889 -439.18889 -3.1969077e-09 -3.7912527e-09 -3.5401952e-09 -2.2592752e-09 -439.18889 0 Loop time of 0.406045 on 1 procs for 916 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 = -439.187931587 -439.188892814 -439.188892814 Force two-norm initial, final = 0.988657 7.1485e-12 Force max component initial, final = 0.776473 4.66145e-12 Final line search alpha, max atom move = 1 4.66145e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32405 | 0.32405 | 0.32405 | 0.0 | 79.81 Neigh | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.43 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 4.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.21 Other | | 0.05068 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1684534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684534 -439.15348 -439.15348 320.64975 979.44307 -339.44656 321.95273 -439.15348 0 1684600 -439.15595 -439.15595 4.6547476 34.476603 -26.205363 5.6930027 -439.15595 0 1684700 -439.15598 -439.15598 1.3997666 1.5219788 1.6636102 1.0137108 -439.15598 0 1684800 -439.15599 -439.15599 0.55434059 0.76302634 0.97761696 -0.077621526 -439.15599 0 1684900 -439.15599 -439.15599 -0.00692678 0.042007999 -0.14637679 0.083588452 -439.15599 0 1685000 -439.15599 -439.15599 -0.0010303966 -0.013450327 0.00094082959 0.0094183076 -439.15599 0 1685100 -439.15599 -439.15599 -0.0019489453 0.0020705675 -0.008037898 0.00012049471 -439.15599 0 1685138 -439.15599 -439.15599 -0.0013946729 -0.002696192 -0.0035410271 0.0020532003 -439.15599 0 Loop time of 0.396635 on 1 procs for 604 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 = -439.153480846 -439.155993547 -439.155993547 Force two-norm initial, final = 1.34516 8.12632e-06 Force max component initial, final = 1.20522 4.36144e-06 Final line search alpha, max atom move = 1 4.36144e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28872 | 0.28872 | 0.28872 | 0.0 | 72.79 Neigh | 0.033491 | 0.033491 | 0.033491 | 0.0 | 8.44 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 7.48 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.14 Other | | 0.04407 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 98 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 : 1685138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685138 -439.10489 -439.10489 477.76066 1011.7795 -228.46019 649.9627 -439.10489 0 1685200 -439.10938 -439.10938 7.4732508 6.8015134 0.77259645 14.845643 -439.10938 0 1685300 -439.10946 -439.10946 4.6662824 2.3008609 5.174528 6.5234582 -439.10946 0 1685400 -439.10947 -439.10947 -0.9316746 -0.23102742 -1.7107231 -0.85327328 -439.10947 0 1685500 -439.10947 -439.10947 -0.81495608 -1.1608926 -0.68334319 -0.60063246 -439.10947 0 1685600 -439.10947 -439.10947 0.089715504 0.14796486 0.065944454 0.055237199 -439.10947 0 1685700 -439.10947 -439.10947 0.12502576 0.1215332 0.22490131 0.028642773 -439.10947 0 1685800 -439.10947 -439.10947 0.023906877 0.057379557 0.041250883 -0.026909809 -439.10947 0 1685836 -439.10947 -439.10947 0.07174393 0.074681486 0.034090831 0.10645947 -439.10947 0 Loop time of 0.354541 on 1 procs for 698 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 = -439.104886159 -439.109469411 -439.109469411 Force two-norm initial, final = 1.52443 0.000181208 Force max component initial, final = 1.24526 0.000131059 Final line search alpha, max atom move = 1 0.000131059 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26747 | 0.26747 | 0.26747 | 0.0 | 75.44 Neigh | 0.031078 | 0.031078 | 0.031078 | 0.0 | 8.77 Comm | 0.014566 | 0.014566 | 0.014566 | 0.0 | 4.11 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.18 Other | | 0.04065 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1685836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685836 -439.0577 -439.0577 347.10725 550.09937 -153.87593 645.09832 -439.0577 0 1685900 -439.06132 -439.06132 -6.9993034 -15.263969 -2.3519238 -3.3820178 -439.06132 0 1686000 -439.0614 -439.0614 -8.1705842 -11.214378 -5.9174663 -7.3799079 -439.0614 0 1686100 -439.06141 -439.06141 0.15430478 -0.0037051052 0.29972728 0.16689217 -439.06141 0 1686200 -439.06141 -439.06141 -0.093922598 -0.90491823 0.61566727 0.0074831664 -439.06141 0 1686240 -439.06141 -439.06141 -0.017408887 -0.02695595 -0.023526276 -0.0017444349 -439.06141 0 Loop time of 0.29611 on 1 procs for 404 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.057699595 -439.061412713 -439.061412713 Force two-norm initial, final = 1.08398 4.59876e-05 Force max component initial, final = 0.794224 3.31796e-05 Final line search alpha, max atom move = 1 3.31796e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20725 | 0.20725 | 0.20725 | 0.0 | 69.99 Neigh | 0.049896 | 0.049896 | 0.049896 | 0.0 | 16.85 Comm | 0.0087183 | 0.0087183 | 0.0087183 | 0.0 | 2.94 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.11 Other | | 0.02983 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1686240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686240 -439.00365 -439.00365 113.14417 -130.27951 -66.931018 536.64303 -439.00365 0 1686300 -439.00566 -439.00566 -107.48392 -80.000563 -96.876387 -145.57482 -439.00566 0 1686400 -439.00571 -439.00571 0.52894815 1.5271423 -1.501396 1.5610981 -439.00571 0 1686500 -439.00572 -439.00572 -5.6538558 -4.0427481 -5.6429572 -7.2758622 -439.00572 0 1686600 -439.00572 -439.00572 0.83213396 0.21106886 1.2937451 0.99158797 -439.00572 0 1686700 -439.00572 -439.00572 -0.050466128 0.011872509 -0.047441703 -0.11582919 -439.00572 0 1686800 -439.00572 -439.00572 -0.046010898 -0.039219278 -0.012415296 -0.08639812 -439.00572 0 1686801 -439.00572 -439.00572 0.042191722 0.077651033 0.078918104 -0.029993972 -439.00572 0 Loop time of 0.299828 on 1 procs for 561 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 = -439.003654945 -439.005724226 -439.005724226 Force two-norm initial, final = 0.706824 0.000149186 Force max component initial, final = 0.66086 9.7194e-05 Final line search alpha, max atom move = 1 9.7194e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21297 | 0.21297 | 0.21297 | 0.0 | 71.03 Neigh | 0.040237 | 0.040237 | 0.040237 | 0.0 | 13.42 Comm | 0.012968 | 0.012968 | 0.012968 | 0.0 | 4.33 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.17 Other | | 0.03303 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1686801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686801 -438.92358 -438.92358 -26.294347 -599.41717 -7.7915871 528.32571 -438.92358 0 1686900 -438.92551 -438.92551 -18.497405 5.6450596 -26.927646 -34.20963 -438.92551 0 1687000 -438.92554 -438.92554 2.6613384 -2.4436193 1.5988747 8.8287598 -438.92554 0 1687100 -438.92554 -438.92554 3.6773841 1.6437185 2.8088799 6.579554 -438.92554 0 1687200 -438.92554 -438.92554 -0.64410428 -0.33309288 -0.46744254 -1.1317774 -438.92554 0 1687300 -438.92554 -438.92554 0.0012188557 -0.0014791455 0.0062080262 -0.0010723135 -438.92554 0 1687400 -438.92554 -438.92554 0.0004893196 0.00079555808 3.2648075e-05 0.00063975263 -438.92554 0 1687500 -438.92554 -438.92554 0.00026724938 0.00044561132 0.00042241853 -6.6281703e-05 -438.92554 0 1687595 -438.92554 -438.92554 -1.289102e-08 -1.0112057e-08 -7.053995e-08 4.1978948e-08 -438.92554 0 Loop time of 0.528561 on 1 procs for 794 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 = -438.92357918 -438.925539756 -438.925539756 Force two-norm initial, final = 0.99693 1.21607e-10 Force max component initial, final = 0.738215 8.68522e-11 Final line search alpha, max atom move = 1 8.68522e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39772 | 0.39772 | 0.39772 | 0.0 | 75.25 Neigh | 0.029149 | 0.029149 | 0.029149 | 0.0 | 5.51 Comm | 0.015405 | 0.015405 | 0.015405 | 0.0 | 2.91 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 4.20 Other | | 0.06397 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1687595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687595 -438.82055 -438.82055 -61.186707 -755.64645 -19.097933 591.18426 -438.82055 0 1687600 -438.82132 -438.82132 -114.5838 -320.72663 -39.672962 16.648191 -438.82132 0 1687700 -438.82285 -438.82285 9.6760131 4.4173313 8.0812262 16.529482 -438.82285 0 1687800 -438.82289 -438.82289 0.91805117 0.71770634 0.53859206 1.4978551 -438.82289 0 1687900 -438.8229 -438.8229 1.2427621 2.4126946 0.63813879 0.67745294 -438.8229 0 1688000 -438.8229 -438.8229 0.2467515 0.0766186 0.48602952 0.17760636 -438.8229 0 1688100 -438.8229 -438.8229 0.14436924 0.27356861 0.19370576 -0.034166643 -438.8229 0 1688200 -438.8229 -438.8229 0.024214568 0.05358797 0.024186334 -0.0051306007 -438.8229 0 1688300 -438.8229 -438.8229 -0.19739243 -0.22353556 -0.16322026 -0.20542149 -438.8229 0 1688400 -438.8229 -438.8229 -0.00036949934 -0.00033660945 -0.00030686224 -0.00046502634 -438.8229 0 1688409 -438.8229 -438.8229 -0.00019591132 -0.0001312024 -0.00018000424 -0.00027652732 -438.8229 0 Loop time of 0.521671 on 1 procs for 814 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.820545225 -438.822896842 -438.822896842 Force two-norm initial, final = 1.19384 5.24043e-07 Force max component initial, final = 0.930598 3.4037e-07 Final line search alpha, max atom move = 1 3.4037e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37988 | 0.37988 | 0.37988 | 0.0 | 72.82 Neigh | 0.061366 | 0.061366 | 0.061366 | 0.0 | 11.76 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 3.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.19 Other | | 0.05878 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1688409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688409 -438.71564 -438.71564 -68.213238 -768.19451 -49.353967 612.90876 -438.71564 0 1688500 -438.71792 -438.71792 -29.279035 -17.472878 -48.343801 -22.020425 -438.71792 0 1688600 -438.71795 -438.71795 -2.9113053 -4.3541275 -0.12618304 -4.2536052 -438.71795 0 1688700 -438.71796 -438.71796 -0.1738124 0.049511197 -0.11613358 -0.4548148 -438.71796 0 1688800 -438.71796 -438.71796 -0.26606276 0.035931181 -0.76995447 -0.064164991 -438.71796 0 1688900 -438.71796 -438.71796 -0.15930565 -0.017657043 -0.096146683 -0.36411323 -438.71796 0 1689000 -438.71796 -438.71796 -0.035270971 -0.046480042 -0.071247746 0.011914876 -438.71796 0 1689100 -438.71796 -438.71796 0.04135214 0.025447459 0.042680617 0.055928344 -438.71796 0 1689200 -438.71796 -438.71796 0.0010994897 -0.014566618 -0.0085750491 0.026440136 -438.71796 0 1689300 -438.71796 -438.71796 1.3035532e-05 0.00012238166 -0.00013851647 5.524141e-05 -438.71796 0 1689400 -438.71796 -438.71796 -1.1230233e-07 2.4720095e-06 1.4002503e-06 -4.2091668e-06 -438.71796 0 1689427 -438.71796 -438.71796 -3.1298654e-08 -2.9697368e-07 -7.1209691e-08 2.7428742e-07 -438.71796 0 Loop time of 0.573454 on 1 procs for 1018 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 = -438.715637366 -438.717957909 -438.717957909 Force two-norm initial, final = 1.22344 8.0423e-10 Force max component initial, final = 0.946028 3.65996e-10 Final line search alpha, max atom move = 1 3.65996e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43036 | 0.43036 | 0.43036 | 0.0 | 75.05 Neigh | 0.045318 | 0.045318 | 0.045318 | 0.0 | 7.90 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 4.27 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.04 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.19 Other | | 0.07201 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1689427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689427 -438.62292 -438.62292 7.164369 -607.65162 -37.489242 666.63397 -438.62292 0 1689500 -438.62526 -438.62526 1.0333758 -10.065268 5.7134054 7.4519901 -438.62526 0 1689600 -438.6253 -438.6253 7.1325311 4.8564547 10.45654 6.084598 -438.6253 0 1689700 -438.62531 -438.62531 0.078340261 0.58119629 -0.49624816 0.15007265 -438.62531 0 1689800 -438.62531 -438.62531 0.25398383 0.39185005 0.22992504 0.14017641 -438.62531 0 1689900 -438.62531 -438.62531 -5.919507e-05 -0.0035074284 -0.0030552197 0.0063850629 -438.62531 0 1690000 -438.62531 -438.62531 6.729023e-08 2.6463319e-06 -1.7165641e-06 -7.2789713e-07 -438.62531 0 1690052 -438.62531 -438.62531 8.3359206e-08 5.1683508e-07 5.5614599e-06 -5.8282174e-06 -438.62531 0 Loop time of 0.644627 on 1 procs for 625 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 = -438.622915838 -438.625313645 -438.625313645 Force two-norm initial, final = 1.12659 9.97957e-09 Force max component initial, final = 0.820942 7.17415e-09 Final line search alpha, max atom move = 1 7.17415e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45217 | 0.45217 | 0.45217 | 0.0 | 70.14 Neigh | 0.052757 | 0.052757 | 0.052757 | 0.0 | 8.18 Comm | 0.042461 | 0.042461 | 0.042461 | 0.0 | 6.59 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.10 Other | | 0.09646 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1690052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690052 -438.54654 -438.54654 100.5519 -401.23529 -3.5078593 706.39886 -438.54654 0 1690100 -438.54884 -438.54884 -11.021069 19.01921 -4.115769 -47.966647 -438.54884 0 1690200 -438.54898 -438.54898 -12.804237 -15.687597 -18.021307 -4.7038081 -438.54898 0 1690300 -438.54899 -438.54899 0.58424805 0.88287159 -0.56982489 1.4396974 -438.54899 0 1690400 -438.54899 -438.54899 0.74279196 1.609107 0.15253575 0.4667331 -438.54899 0 1690500 -438.54899 -438.54899 0.027907617 0.027114481 0.019387257 0.037221113 -438.54899 0 1690600 -438.54899 -438.54899 0.030462975 0.056546497 -0.015730945 0.050573375 -438.54899 0 1690700 -438.54899 -438.54899 0.037582755 0.05774988 0.0057357104 0.049262675 -438.54899 0 1690800 -438.54899 -438.54899 -0.015478884 -0.014855413 -0.010883335 -0.020697903 -438.54899 0 1690900 -438.54899 -438.54899 3.7390947e-05 0.00010169484 -0.00054228776 0.00055276576 -438.54899 0 1691000 -438.54899 -438.54899 8.2918448e-05 6.6147929e-05 8.177219e-05 0.00010083523 -438.54899 0 1691100 -438.54899 -438.54899 8.3908759e-07 5.6166409e-06 -1.0065965e-06 -2.0927816e-06 -438.54899 0 1691190 -438.54899 -438.54899 -1.1625065e-08 6.6244618e-10 -2.3232508e-08 -1.2305134e-08 -438.54899 0 Loop time of 1.13565 on 1 procs for 1138 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 = -438.546540561 -438.548992844 -438.548992844 Force two-norm initial, final = 1.01944 4.14894e-11 Force max component initial, final = 0.869939 2.86104e-11 Final line search alpha, max atom move = 1 2.86104e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83203 | 0.83203 | 0.83203 | 0.0 | 73.26 Neigh | 0.086197 | 0.086197 | 0.086197 | 0.0 | 7.59 Comm | 0.064943 | 0.064943 | 0.064943 | 0.0 | 5.72 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.10 Other | | 0.1512 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 134 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 : 1691190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691190 -438.48584 -438.48584 150.25899 -253.15188 17.373857 686.555 -438.48584 0 1691200 -438.48753 -438.48753 -44.730559 -44.896669 -84.559962 -4.735047 -438.48753 0 1691300 -438.48802 -438.48802 -40.970345 -21.571101 -51.719932 -49.620001 -438.48802 0 1691400 -438.48806 -438.48806 0.91804239 0.21241878 0.61626952 1.9254389 -438.48806 0 1691500 -438.48806 -438.48806 -0.021529126 -0.043277761 -0.056831431 0.035521813 -438.48806 0 1691600 -438.48806 -438.48806 -0.11802684 -0.15495375 -0.081993283 -0.1171335 -438.48806 0 1691700 -438.48806 -438.48806 -0.022305578 -0.022867595 -0.012460317 -0.031588823 -438.48806 0 1691800 -438.48806 -438.48806 -0.064458368 -0.053624054 -0.074780035 -0.064971013 -438.48806 0 1691900 -438.48806 -438.48806 -0.087307622 -0.13867659 -0.083477606 -0.039768672 -438.48806 0 1692000 -438.48806 -438.48806 -0.035306331 -0.013660606 -0.028661928 -0.063596458 -438.48806 0 1692100 -438.48806 -438.48806 -0.0033938998 -0.00093909962 -0.001397417 -0.0078451827 -438.48806 0 1692200 -438.48806 -438.48806 -0.0017298206 0.0030464384 -0.0027261041 -0.005509796 -438.48806 0 1692300 -438.48806 -438.48806 2.656535e-06 0.00021305464 -0.00017510053 -2.99845e-05 -438.48806 0 1692400 -438.48806 -438.48806 -2.3869938e-07 -3.0670797e-07 -1.6180617e-07 -2.47584e-07 -438.48806 0 1692444 -438.48806 -438.48806 -1.5635304e-08 4.1293344e-08 -1.5809822e-08 -7.2389434e-08 -438.48806 0 Loop time of 0.895109 on 1 procs for 1254 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 = -438.485839997 -438.488058388 -438.488058388 Force two-norm initial, final = 0.921748 1.06368e-10 Force max component initial, final = 0.845575 8.91364e-11 Final line search alpha, max atom move = 1 8.91364e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68464 | 0.68464 | 0.68464 | 0.0 | 76.49 Neigh | 0.033869 | 0.033869 | 0.033869 | 0.0 | 3.78 Comm | 0.053911 | 0.053911 | 0.053911 | 0.0 | 6.02 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.14 Other | | 0.1212 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 124 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 : 1692444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692444 -438.4401 -438.4401 162.45688 -149.00728 25.789976 610.58794 -438.4401 0 1692500 -438.44175 -438.44175 28.586016 -7.5341578 44.053578 49.238627 -438.44175 0 1692600 -438.44182 -438.44182 -0.64691807 1.1478035 1.1900857 -4.2786434 -438.44182 0 1692700 -438.44183 -438.44183 20.199362 19.447331 8.3569183 32.793836 -438.44183 0 1692800 -438.44183 -438.44183 -0.24189816 -0.031784463 -0.49635588 -0.19755415 -438.44183 0 1692900 -438.44183 -438.44183 0.14133932 0.17656493 0.13890003 0.10855302 -438.44183 0 1693000 -438.44183 -438.44183 0.081577903 0.11917697 0.10655714 0.018999596 -438.44183 0 1693100 -438.44183 -438.44183 0.010371637 0.071939361 -0.056223129 0.015398678 -438.44183 0 1693200 -438.44183 -438.44183 -0.0070926553 0.0052409549 0.0038754871 -0.030394408 -438.44183 0 1693279 -438.44183 -438.44183 0.0010297755 0.013578711 -0.0032403221 -0.0072490619 -438.44183 0 Loop time of 0.913685 on 1 procs for 835 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 = -438.440102061 -438.441834576 -438.441834576 Force two-norm initial, final = 0.793878 1.96281e-05 Force max component initial, final = 0.752097 1.67308e-05 Final line search alpha, max atom move = 1 1.67308e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68756 | 0.68756 | 0.68756 | 0.0 | 75.25 Neigh | 0.076995 | 0.076995 | 0.076995 | 0.0 | 8.43 Comm | 0.047299 | 0.047299 | 0.047299 | 0.0 | 5.18 Output | 0.013883 | 0.013883 | 0.013883 | 0.0 | 1.52 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.08713 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 172 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 : 1693279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693279 -438.4086 -438.4086 136.01808 -90.37159 22.50025 475.92557 -438.4086 0 1693300 -438.40952 -438.40952 -30.842408 1.1643463 -38.670391 -55.021179 -438.40952 0 1693400 -438.40965 -438.40965 1.1012446 3.1360006 -7.830668 7.9984011 -438.40965 0 1693500 -438.40966 -438.40966 -0.68931422 -3.6048739 0.60718607 0.92974515 -438.40966 0 1693600 -438.40966 -438.40966 -0.46850007 -0.026629824 -0.45281717 -0.92605321 -438.40966 0 1693700 -438.40966 -438.40966 0.0026848862 0.048829083 -0.0085380315 -0.032236393 -438.40966 0 1693800 -438.40966 -438.40966 0.0010373323 0.0014203976 0.00089571412 0.0007958853 -438.40966 0 1693900 -438.40966 -438.40966 9.6083706e-08 5.2257135e-07 -6.541763e-07 4.1985607e-07 -438.40966 0 1693960 -438.40966 -438.40966 -2.115561e-09 -6.2173603e-09 -1.8733794e-09 1.7440568e-09 -438.40966 0 Loop time of 0.53813 on 1 procs for 681 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 = -438.408600524 -438.409663425 -438.409663425 Force two-norm initial, final = 0.612845 1.2471e-11 Force max component initial, final = 0.586294 7.66085e-12 Final line search alpha, max atom move = 1 7.66085e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36618 | 0.36618 | 0.36618 | 0.0 | 68.05 Neigh | 0.044391 | 0.044391 | 0.044391 | 0.0 | 8.25 Comm | 0.038915 | 0.038915 | 0.038915 | 0.0 | 7.23 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.08784 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 113 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 : 1693960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693960 -438.38972 -438.38972 91.245004 -53.062424 14.279807 312.51763 -438.38972 0 1694000 -438.39016 -438.39016 -30.923966 -48.98539 -44.384433 0.59792522 -438.39016 0 1694100 -438.39019 -438.39019 -0.35811407 -0.90176404 -0.60037227 0.42779411 -438.39019 0 1694200 -438.39019 -438.39019 0.84761966 0.75524069 1.4987919 0.28882638 -438.39019 0 1694300 -438.39019 -438.39019 0.40435434 0.75980433 -0.25223994 0.70549864 -438.39019 0 1694400 -438.39019 -438.39019 -0.19818875 -0.0051884765 -0.1729343 -0.41644349 -438.39019 0 1694500 -438.39019 -438.39019 -0.0009767322 -0.0024122414 0.0041037725 -0.0046217277 -438.39019 0 1694554 -438.39019 -438.39019 -0.00014510403 0.00079754894 -0.0012835151 5.0654086e-05 -438.39019 0 Loop time of 0.300904 on 1 procs for 594 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.38972093 -438.390194223 -438.390194223 Force two-norm initial, final = 0.401529 3.08998e-06 Force max component initial, final = 0.385028 1.5814e-06 Final line search alpha, max atom move = 1 1.5814e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21659 | 0.21659 | 0.21659 | 0.0 | 71.98 Neigh | 0.01969 | 0.01969 | 0.01969 | 0.0 | 6.54 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 3.84 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.16 Other | | 0.05248 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1694554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694554 -438.38148 -438.38148 43.401015 -23.127918 6.2270398 147.10392 -438.38148 0 1694600 -438.3816 -438.3816 -2.4624122 0.38747711 -4.5242862 -3.2504275 -438.3816 0 1694700 -438.38161 -438.38161 -1.1953225 -4.232227 1.2296472 -0.58338775 -438.38161 0 1694800 -438.38161 -438.38161 -0.19529231 -0.22998361 -0.31874795 -0.037145378 -438.38161 0 1694900 -438.38161 -438.38161 -0.065500062 -0.045506773 -0.0087775379 -0.14221588 -438.38161 0 1695000 -438.38161 -438.38161 -0.028302206 -0.071533162 0.028593098 -0.041966553 -438.38161 0 1695100 -438.38161 -438.38161 -0.00068498847 -0.0013254041 -3.3821367e-05 -0.00069573989 -438.38161 0 1695200 -438.38161 -438.38161 -0.0004822388 -9.4695249e-05 -0.00010510986 -0.0012469113 -438.38161 0 1695221 -438.38161 -438.38161 6.1450099e-05 9.4799993e-05 5.9686789e-05 2.9863515e-05 -438.38161 0 Loop time of 0.344671 on 1 procs for 667 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 = -438.381476191 -438.381608486 -438.381608486 Force two-norm initial, final = 0.189956 1.90148e-07 Force max component initial, final = 0.181246 1.1681e-07 Final line search alpha, max atom move = 1 1.1681e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27013 | 0.27013 | 0.27013 | 0.0 | 78.37 Neigh | 0.015566 | 0.015566 | 0.015566 | 0.0 | 4.52 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 4.03 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.04 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.20 Other | | 0.04423 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1695221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695221 -438.3825 -438.3825 -4.3061468 2.8346838 -0.52989212 -15.223232 -438.3825 0 1695300 -438.38253 -438.38253 -0.27981063 -0.47593868 -0.4433812 0.079887979 -438.38253 0 1695400 -438.38253 -438.38253 -1.1778419 -0.98942945 -1.2209491 -1.3231471 -438.38253 0 1695500 -438.38253 -438.38253 -0.89840454 -0.79343064 -0.25181234 -1.6499706 -438.38253 0 1695600 -438.38253 -438.38253 -0.044792326 -0.089502002 -0.089737321 0.044862346 -438.38253 0 1695700 -438.38253 -438.38253 -0.015261992 -0.018933612 -0.020111727 -0.0067406374 -438.38253 0 1695800 -438.38253 -438.38253 -0.017804111 -0.025925239 -0.018093688 -0.0093934052 -438.38253 0 1695900 -438.38253 -438.38253 -0.029144909 -0.029612868 -0.044998106 -0.012823753 -438.38253 0 1696000 -438.38253 -438.38253 6.90879e-05 5.5022376e-05 0.00013747066 1.4770666e-05 -438.38253 0 1696100 -438.38253 -438.38253 9.7755464e-07 2.5169068e-06 1.3339001e-06 -9.1814303e-07 -438.38253 0 1696200 -438.38253 -438.38253 1.1667183e-08 -1.6042873e-08 4.7646358e-08 3.3980633e-09 -438.38253 0 1696300 -438.38253 -438.38253 -3.0039365e-10 -1.0106378e-08 -4.7776229e-09 1.398282e-08 -438.38253 0 1696400 -438.38253 -438.38253 -1.5256923e-09 7.3418635e-11 7.9723617e-10 -5.4477318e-09 -438.38253 0 1696429 -438.38253 -438.38253 -2.7180058e-10 -1.949892e-10 -3.9703529e-10 -2.2337724e-10 -438.38253 0 Loop time of 0.73179 on 1 procs for 1208 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 = -438.382496238 -438.382531664 -438.382531664 Force two-norm initial, final = 0.0314541 1.41226e-12 Force max component initial, final = 0.018757 4.89198e-13 Final line search alpha, max atom move = 1 4.89198e-13 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62052 | 0.62052 | 0.62052 | 0.0 | 84.79 Neigh | 0.012978 | 0.012978 | 0.012978 | 0.0 | 1.77 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 3.09 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.04 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.17 Other | | 0.07415 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 46 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 : 1696429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696429 -438.39295 -438.39295 -50.099615 30.019644 -6.5867019 -173.73179 -438.39295 0 1696500 -438.39312 -438.39312 -0.8003146 0.040174514 -0.25801303 -2.1831053 -438.39312 0 1696600 -438.39313 -438.39313 -0.65010531 -0.64875811 -0.96580163 -0.33575618 -438.39313 0 1696700 -438.39313 -438.39313 0.063053599 0.16006002 0.45134006 -0.42223929 -438.39313 0 1696800 -438.39313 -438.39313 0.003454014 0.0038407411 0.0038714104 0.0026498905 -438.39313 0 1696900 -438.39313 -438.39313 -5.7613005e-05 -5.1596267e-05 -5.9918187e-05 -6.1324561e-05 -438.39313 0 1697000 -438.39313 -438.39313 3.4203529e-07 6.8400576e-07 1.1355221e-07 2.285479e-07 -438.39313 0 1697100 -438.39313 -438.39313 -6.5356745e-09 3.9997546e-09 -2.530354e-08 1.6967622e-09 -438.39313 0 1697103 -438.39313 -438.39313 -1.3246884e-07 -1.5763865e-07 -6.2876465e-08 -1.7689139e-07 -438.39313 0 Loop time of 0.344103 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 = -438.392954456 -438.393128482 -438.393128482 Force two-norm initial, final = 0.224049 3.02209e-10 Force max component initial, final = 0.21406 2.17961e-10 Final line search alpha, max atom move = 1 2.17961e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26547 | 0.26547 | 0.26547 | 0.0 | 77.15 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 6.55 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 4.01 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.19 Other | | 0.04152 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1697103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697103 -438.41443 -438.41443 -93.218112 62.106444 -13.03027 -328.73051 -438.41443 0 1697200 -438.41497 -438.41497 1.6909789 9.2948296 7.6440751 -11.865968 -438.41497 0 1697300 -438.41497 -438.41497 -1.9246884 -3.2448815 0.37169056 -2.9008742 -438.41497 0 1697400 -438.41497 -438.41497 0.20743383 0.24785749 0.24406875 0.13037525 -438.41497 0 1697500 -438.41497 -438.41497 0.17395323 0.074166511 0.315365 0.13232818 -438.41497 0 1697600 -438.41497 -438.41497 0.017203094 -0.024026972 0.029007414 0.046628841 -438.41497 0 1697700 -438.41497 -438.41497 0.074801133 0.057797297 0.1552738 0.0113323 -438.41497 0 1697800 -438.41497 -438.41497 0.014137108 0.010748916 0.015490862 0.016171547 -438.41497 0 1697900 -438.41497 -438.41497 0.035284211 0.026385617 0.03621518 0.043251836 -438.41497 0 1698000 -438.41497 -438.41497 -0.0029191673 -0.0047477857 -0.0028417735 -0.0011679426 -438.41497 0 1698100 -438.41497 -438.41497 -0.00067061981 0.0084224136 -0.0054174556 -0.0050168174 -438.41497 0 1698200 -438.41497 -438.41497 0.00080107513 0.0021126076 -0.00077169104 0.0010623088 -438.41497 0 1698300 -438.41497 -438.41497 3.1377215e-05 -2.4982959e-05 6.5981445e-05 5.3133157e-05 -438.41497 0 1698400 -438.41497 -438.41497 2.5525109e-06 5.8129403e-06 4.576126e-06 -2.7315337e-06 -438.41497 0 1698417 -438.41497 -438.41497 -4.4341733e-07 -5.7471657e-07 -4.0064248e-07 -3.5489294e-07 -438.41497 0 Loop time of 0.735002 on 1 procs for 1314 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 = -438.414427495 -438.414973287 -438.414973287 Force two-norm initial, final = 0.423222 1.35027e-09 Force max component initial, final = 0.405023 7.0799e-10 Final line search alpha, max atom move = 1 7.0799e-10 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5874 | 0.5874 | 0.5874 | 0.0 | 79.92 Neigh | 0.034825 | 0.034825 | 0.034825 | 0.0 | 4.74 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 3.57 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.17 Other | | 0.085 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 90 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 : 1698417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698417 -438.44873 -438.44873 -130.58681 101.84684 -18.738735 -474.86852 -438.44873 0 1698500 -438.44984 -438.44984 -4.6435695 -5.2054905 -5.7078174 -3.0174006 -438.44984 0 1698600 -438.44986 -438.44986 -2.6611483 -4.4092019 5.3047811 -8.879024 -438.44986 0 1698700 -438.44986 -438.44986 -0.24291642 -0.014711743 -0.014258968 -0.69977853 -438.44986 0 1698777 -438.44986 -438.44986 -0.013259166 0.011906712 -0.029211454 -0.022472756 -438.44986 0 Loop time of 0.192144 on 1 procs for 360 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 = -438.448728436 -438.44986211 -438.44986211 Force two-norm initial, final = 0.613649 0.000114907 Force max component initial, final = 0.585037 4.04447e-05 Final line search alpha, max atom move = 1 4.04447e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13322 | 0.13322 | 0.13322 | 0.0 | 69.33 Neigh | 0.029828 | 0.029828 | 0.029828 | 0.0 | 15.52 Comm | 0.0085201 | 0.0085201 | 0.0085201 | 0.0 | 4.43 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.16 Other | | 0.02022 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 126 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 : 1698777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698777 -438.49724 -438.49724 -144.47216 168.72175 -18.36707 -583.77115 -438.49724 0 1698800 -438.49867 -438.49867 79.465411 -10.607379 155.79871 93.204903 -438.49867 0 1698900 -438.49896 -438.49896 -0.81815904 -0.19026552 -2.1277482 -0.13646341 -438.49896 0 1699000 -438.49897 -438.49897 0.47700882 -0.33010654 -0.88998618 2.6511192 -438.49897 0 1699100 -438.49897 -438.49897 0.018315781 0.023993132 0.060240058 -0.029285849 -438.49897 0 1699200 -438.49897 -438.49897 -0.016133941 -0.020720534 0.0041983798 -0.031879668 -438.49897 0 1699300 -438.49897 -438.49897 7.9913229e-05 -4.4167876e-05 -0.00044185554 0.0007257631 -438.49897 0 1699396 -438.49897 -438.49897 -0.00011341369 -0.00011185999 0.00019736762 -0.0004257487 -438.49897 0 Loop time of 0.491753 on 1 procs for 619 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 = -438.497239791 -438.49897205 -438.49897205 Force two-norm initial, final = 0.766298 5.94917e-07 Force max component initial, final = 0.719133 5.24556e-07 Final line search alpha, max atom move = 1 5.24556e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39102 | 0.39102 | 0.39102 | 0.0 | 79.52 Neigh | 0.033424 | 0.033424 | 0.033424 | 0.0 | 6.80 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 2.92 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.13 Other | | 0.05216 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1699396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699396 -438.5608 -438.5608 -117.24974 285.75961 -5.9882984 -631.52054 -438.5608 0 1699400 -438.56112 -438.56112 106.08998 72.277285 82.607743 163.3849 -438.56112 0 1699500 -438.56288 -438.56288 -8.723993 -6.6889861 -5.9249153 -13.558078 -438.56288 0 1699600 -438.5629 -438.5629 3.1785872 1.4259499 2.0116868 6.098125 -438.5629 0 1699700 -438.56291 -438.56291 -0.1441781 -0.34613593 -0.24041993 0.15402156 -438.56291 0 1699800 -438.56291 -438.56291 0.21719955 0.47411535 -0.22152395 0.39900726 -438.56291 0 1699900 -438.56291 -438.56291 0.051234269 0.048368719 0.097092783 0.0082413058 -438.56291 0 1700000 -438.56291 -438.56291 0.088534892 -0.033427161 0.1054308 0.19360104 -438.56291 0 1700100 -438.56291 -438.56291 0.041417479 0.13925078 -0.046049476 0.031051131 -438.56291 0 1700200 -438.56291 -438.56291 -0.019691796 -0.0030066523 -0.033738929 -0.022329807 -438.56291 0 1700300 -438.56291 -438.56291 -0.0077412114 -0.0094021777 -0.027596819 0.013775363 -438.56291 0 1700400 -438.56291 -438.56291 -0.0097281351 0.0067271141 -0.01100156 -0.02490996 -438.56291 0 1700500 -438.56291 -438.56291 -0.0024540166 0.0027588129 -0.024191703 0.01407084 -438.56291 0 1700600 -438.56291 -438.56291 -1.4902306e-05 -1.2605695e-05 -4.6628639e-05 1.4527416e-05 -438.56291 0 1700700 -438.56291 -438.56291 -1.4618261e-07 1.789781e-06 -1.1073462e-06 -1.1209827e-06 -438.56291 0 1700800 -438.56291 -438.56291 -3.805608e-08 -4.1334155e-08 -4.2750868e-08 -3.0083215e-08 -438.56291 0 1700900 -438.56291 -438.56291 3.5441964e-08 2.8960629e-08 3.6766815e-08 4.0598448e-08 -438.56291 0 1700901 -438.56291 -438.56291 -1.6907051e-09 -1.5515837e-08 8.259346e-10 9.6177871e-09 -438.56291 0 Loop time of 0.890785 on 1 procs for 1505 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 = -438.56080497 -438.56290745 -438.56290745 Force two-norm initial, final = 0.871138 2.37103e-11 Force max component initial, final = 0.777863 1.91032e-11 Final line search alpha, max atom move = 1 1.91032e-11 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73089 | 0.73089 | 0.73089 | 0.0 | 82.05 Neigh | 0.0362 | 0.0362 | 0.0362 | 0.0 | 4.06 Comm | 0.029706 | 0.029706 | 0.029706 | 0.0 | 3.33 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.04 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.17 Other | | 0.09219 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1700901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700901 -438.64023 -438.64023 -55.788548 443.82454 17.773007 -628.96319 -438.64023 0 1701000 -438.64242 -438.64242 -7.134211 -5.2044934 -5.4090379 -10.789102 -438.64242 0 1701100 -438.64246 -438.64246 4.7499878 -5.7668654 7.4990178 12.517811 -438.64246 0 1701200 -438.64247 -438.64247 -0.52551013 -3.9019454 0.90211835 1.4232967 -438.64247 0 1701300 -438.64247 -438.64247 -0.58078005 -0.67401618 -0.57064962 -0.49767435 -438.64247 0 1701400 -438.64247 -438.64247 -0.019399938 -0.022473573 -0.016123946 -0.019602295 -438.64247 0 1701500 -438.64247 -438.64247 -0.0001880757 -0.00076954386 0.00035578714 -0.00015047037 -438.64247 0 1701600 -438.64247 -438.64247 -6.5056273e-05 -3.0945244e-05 -0.00013549915 -2.8724425e-05 -438.64247 0 1701696 -438.64247 -438.64247 1.6072992e-09 2.7538988e-08 -6.893342e-10 -2.2027756e-08 -438.64247 0 Loop time of 0.497331 on 1 procs for 795 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 = -438.640232616 -438.642471222 -438.642471222 Force two-norm initial, final = 0.963292 2.9352e-10 Force max component initial, final = 0.774628 9.41135e-11 Final line search alpha, max atom move = 1 9.41135e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3813 | 0.3813 | 0.3813 | 0.0 | 76.67 Neigh | 0.038997 | 0.038997 | 0.038997 | 0.0 | 7.84 Comm | 0.024852 | 0.024852 | 0.024852 | 0.0 | 5.00 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.16 Other | | 0.05123 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1701696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701696 -438.73611 -438.73611 33.806506 643.32583 45.777792 -587.6841 -438.73611 0 1701700 -438.73668 -438.73668 115.29885 40.78249 231.08295 74.031096 -438.73668 0 1701800 -438.73824 -438.73824 26.047204 14.707229 52.239931 11.194452 -438.73824 0 1701900 -438.73827 -438.73827 0.45053353 0.18583494 -0.11238299 1.2781486 -438.73827 0 1702000 -438.73828 -438.73828 2.2474806 0.41482798 3.6081221 2.7194917 -438.73828 0 1702100 -438.73828 -438.73828 -0.0053492952 0.00090123922 -0.0057142486 -0.011234876 -438.73828 0 1702200 -438.73828 -438.73828 -5.5076236e-05 -0.00046523831 -0.00020295143 0.00050296104 -438.73828 0 1702300 -438.73828 -438.73828 -2.0426287e-06 8.2839229e-05 -3.1979206e-05 -5.6987908e-05 -438.73828 0 1702400 -438.73828 -438.73828 -6.6440943e-10 -2.0456322e-06 9.8994389e-07 1.0536951e-06 -438.73828 0 1702500 -438.73828 -438.73828 -7.1606075e-08 -5.2642249e-08 -8.6518564e-08 -7.5657411e-08 -438.73828 0 1702547 -438.73828 -438.73828 -8.8599139e-10 -1.4593453e-09 -2.2633732e-09 1.0647444e-09 -438.73828 0 Loop time of 0.432847 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 = -438.736110234 -438.738276916 -438.738276916 Force two-norm initial, final = 1.08562 6.9089e-12 Force max component initial, final = 0.792254 2.7878e-12 Final line search alpha, max atom move = 1 2.7878e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32052 | 0.32052 | 0.32052 | 0.0 | 74.05 Neigh | 0.038869 | 0.038869 | 0.038869 | 0.0 | 8.98 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 4.38 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.20 Other | | 0.05346 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1702547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702547 -438.84228 -438.84228 70.579632 746.88431 38.261486 -573.4069 -438.84228 0 1702600 -438.84439 -438.84439 43.50459 97.100097 16.547075 16.866598 -438.84439 0 1702700 -438.84454 -438.84454 -1.151659 -9.4603472 1.6667752 4.3385951 -438.84454 0 1702800 -438.84455 -438.84455 -1.121155 -1.3069537 -0.80431728 -1.2521939 -438.84455 0 1702900 -438.84455 -438.84455 1.3662722 2.0427648 1.1302229 0.92582893 -438.84455 0 1703000 -438.84455 -438.84455 -0.055408018 -0.10086844 -0.068271788 0.0029161721 -438.84455 0 1703100 -438.84455 -438.84455 -0.011626429 0.0099621919 -0.024751713 -0.020089765 -438.84455 0 1703200 -438.84455 -438.84455 -0.00084833099 0.00041000585 -7.353892e-05 -0.0028814599 -438.84455 0 1703240 -438.84455 -438.84455 -0.0097912257 -0.0015576584 -0.015829736 -0.011986283 -438.84455 0 Loop time of 0.456479 on 1 procs for 693 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 = -438.842282535 -438.844550837 -438.844550837 Force two-norm initial, final = 1.17023 2.48626e-05 Force max component initial, final = 0.919767 1.9499e-05 Final line search alpha, max atom move = 1 1.9499e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35391 | 0.35391 | 0.35391 | 0.0 | 77.53 Neigh | 0.040315 | 0.040315 | 0.040315 | 0.0 | 8.83 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 3.60 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.04 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.16 Other | | 0.04491 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 155 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 : 1703240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703240 -438.94236 -438.94236 32.73513 685.4173 -3.5636812 -583.64823 -438.94236 0 1703300 -438.9447 -438.9447 -7.0421059 -9.197103 -20.567664 8.6384494 -438.9447 0 1703400 -438.94478 -438.94478 -21.832998 -17.778756 -29.779496 -17.940743 -438.94478 0 1703500 -438.94479 -438.94479 -0.1103673 -0.30258868 -0.71456549 0.68605225 -438.94479 0 1703600 -438.94479 -438.94479 0.031367664 0.010262542 -0.0034983202 0.08733877 -438.94479 0 1703700 -438.94479 -438.94479 0.063524353 0.050381125 0.060668911 0.079523023 -438.94479 0 1703800 -438.94479 -438.94479 0.038997755 -0.027320788 0.037877472 0.10643658 -438.94479 0 1703900 -438.94479 -438.94479 0.013401733 -0.013275362 0.071844338 -0.018363776 -438.94479 0 1704000 -438.94479 -438.94479 0.011464933 -0.025348547 0.04935657 0.010386778 -438.94479 0 1704100 -438.94479 -438.94479 0.0072016094 0.0055087399 0.0061968474 0.0098992407 -438.94479 0 1704200 -438.94479 -438.94479 0.0023748926 0.00090852467 0.0038694533 0.0023466998 -438.94479 0 1704300 -438.94479 -438.94479 0.00077585596 0.0006210304 0.00048839576 0.0012181417 -438.94479 0 1704400 -438.94479 -438.94479 1.359731e-05 0.00020818854 -0.00018696642 1.9569812e-05 -438.94479 0 1704500 -438.94479 -438.94479 2.321696e-06 2.6770224e-06 2.5857898e-06 1.7022756e-06 -438.94479 0 1704600 -438.94479 -438.94479 1.1007285e-08 5.5052548e-08 6.3781698e-08 -8.5812392e-08 -438.94479 0 1704700 -438.94479 -438.94479 6.7733692e-09 1.4676572e-08 5.0188061e-09 6.2472978e-10 -438.94479 0 1704800 -438.94479 -438.94479 6.6651609e-09 7.520181e-09 5.1912889e-09 7.2840127e-09 -438.94479 0 1704858 -438.94479 -438.94479 9.5931827e-10 6.2961787e-10 5.2521503e-10 1.7231219e-09 -438.94479 0 Loop time of 0.875397 on 1 procs for 1618 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.942355216 -438.944792741 -438.944792741 Force two-norm initial, final = 1.11964 2.70665e-12 Force max component initial, final = 0.844086 2.12319e-12 Final line search alpha, max atom move = 1 2.12319e-12 Iterations, force evaluations = 1618 3236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69851 | 0.69851 | 0.69851 | 0.0 | 79.79 Neigh | 0.042461 | 0.042461 | 0.042461 | 0.0 | 4.85 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 3.69 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.03 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.18 Other | | 0.1002 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 164 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 : 1704858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704858 -439.01858 -439.01858 -0.14167575 529.97065 7.2497827 -537.64546 -439.01858 0 1704900 -439.02047 -439.02047 -6.5023927 26.262368 41.557637 -87.327183 -439.02047 0 1705000 -439.02072 -439.02072 11.486731 6.7665119 0.74060107 26.953079 -439.02072 0 1705100 -439.02073 -439.02073 4.2831348 0.51963729 5.5346981 6.7950689 -439.02073 0 1705200 -439.02073 -439.02073 -0.012845611 0.24828581 -0.24446611 -0.04235653 -439.02073 0 1705300 -439.02073 -439.02073 0.097497181 0.064041787 -0.020689923 0.24913968 -439.02073 0 1705400 -439.02073 -439.02073 0.054828264 0.098762562 -0.073624255 0.13934648 -439.02073 0 1705500 -439.02073 -439.02073 0.11672012 -0.067257838 0.25733032 0.16008789 -439.02073 0 1705600 -439.02073 -439.02073 0.032054443 0.10290344 -0.064570575 0.057830468 -439.02073 0 1705700 -439.02073 -439.02073 -0.0025638448 0.051736657 -0.062395335 0.0029671437 -439.02073 0 1705800 -439.02073 -439.02073 -0.016506337 -0.048065867 -0.003806607 0.0023534631 -439.02073 0 1705900 -439.02073 -439.02073 -0.0033581027 -0.0057050639 0.000543812 -0.0049130563 -439.02073 0 1705972 -439.02073 -439.02073 -2.6880896e-05 5.9992049e-05 6.6757776e-05 -0.00020739251 -439.02073 0 Loop time of 0.560879 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 = -439.018580393 -439.020728886 -439.020728886 Force two-norm initial, final = 0.941131 2.9215e-07 Force max component initial, final = 0.662113 2.55528e-07 Final line search alpha, max atom move = 1 2.55528e-07 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43474 | 0.43474 | 0.43474 | 0.0 | 77.51 Neigh | 0.03312 | 0.03312 | 0.03312 | 0.0 | 5.91 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 4.24 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.04 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.19 Other | | 0.06796 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 134 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 : 1705972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705972 -439.07335 -439.07335 -149.6565 38.524787 82.986658 -570.48095 -439.07335 0 1706000 -439.07589 -439.07589 -5.5495333 -17.065651 1.4963316 -1.0792805 -439.07589 0 1706100 -439.07613 -439.07613 -1.3026103 -2.9823807 -1.4519405 0.52649024 -439.07613 0 1706200 -439.07615 -439.07615 -0.27359288 -0.11145887 -0.47304814 -0.23627162 -439.07615 0 1706300 -439.07616 -439.07616 -4.6583265 -8.4577715 -5.2562208 -0.26098727 -439.07616 0 1706400 -439.07616 -439.07616 0.018309516 -0.012186186 0.04939939 0.017715343 -439.07616 0 1706500 -439.07616 -439.07616 6.2938347e-05 0.0001210155 7.5280071e-05 -7.4805306e-06 -439.07616 0 1706600 -439.07616 -439.07616 2.2663914e-05 9.0419332e-05 1.8451631e-05 -4.0879221e-05 -439.07616 0 1706673 -439.07616 -439.07616 -4.0096476e-07 -9.1936193e-07 -1.5458814e-08 -2.6807355e-07 -439.07616 0 Loop time of 0.369287 on 1 procs for 701 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 = -439.073345875 -439.076156305 -439.076156305 Force two-norm initial, final = 0.730598 2.37387e-09 Force max component initial, final = 0.70254 1.13187e-09 Final line search alpha, max atom move = 1 1.13187e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27168 | 0.27168 | 0.27168 | 0.0 | 73.57 Neigh | 0.039346 | 0.039346 | 0.039346 | 0.0 | 10.65 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 4.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.18 Other | | 0.04201 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1706673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706673 -439.12413 -439.12413 -408.56459 -682.49335 163.47899 -706.67941 -439.12413 0 1706700 -439.1283 -439.1283 -51.388982 -188.66953 -222.85811 257.3607 -439.1283 0 1706800 -439.12896 -439.12896 3.6171406 1.1725772 1.3371647 8.3416799 -439.12896 0 1706900 -439.12898 -439.12898 -1.1190039 -0.058495419 -3.1542595 -0.14425679 -439.12898 0 1707000 -439.12898 -439.12898 -0.048628719 -0.072262806 -0.13250818 0.058884833 -439.12898 0 1707100 -439.12898 -439.12898 -0.085969132 -0.12138883 -0.093587868 -0.042930698 -439.12898 0 1707200 -439.12898 -439.12898 -0.027419606 -0.015905021 -0.011345945 -0.055007852 -439.12898 0 1707300 -439.12898 -439.12898 -0.015643289 -0.0083293429 -0.015722521 -0.022878003 -439.12898 0 1707400 -439.12898 -439.12898 -0.0058177788 0.0040564878 0.014390307 -0.035900131 -439.12898 0 1707500 -439.12898 -439.12898 -0.00083988317 -0.0010432247 -0.00049470216 -0.00098172261 -439.12898 0 1707600 -439.12898 -439.12898 -1.2402968e-06 -1.4338832e-06 -1.6140833e-06 -6.7292377e-07 -439.12898 0 1707700 -439.12898 -439.12898 -1.9060729e-08 -2.5338423e-08 -1.5320616e-08 -1.6523148e-08 -439.12898 0 1707792 -439.12898 -439.12898 -2.1565194e-08 -2.0051876e-08 -2.4508048e-08 -2.0135659e-08 -439.12898 0 Loop time of 0.566881 on 1 procs for 1119 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 = -439.124128424 -439.128980373 -439.128980373 Force two-norm initial, final = 1.24535 4.65946e-11 Force max component initial, final = 0.870141 3.0151e-11 Final line search alpha, max atom move = 1 3.0151e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42826 | 0.42826 | 0.42826 | 0.0 | 75.55 Neigh | 0.044115 | 0.044115 | 0.044115 | 0.0 | 7.78 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 4.19 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.19 Other | | 0.0695 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 169 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 : 1707792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707792 -439.17471 -439.17471 -514.52066 -1085.8954 241.48681 -699.15336 -439.17471 0 1707800 -439.17669 -439.17669 396.02883 97.658571 18.79026 1071.6377 -439.17669 0 1707900 -439.17972 -439.17972 -4.3855903 -2.9158757 -6.5491221 -3.6917732 -439.17972 0 1708000 -439.17978 -439.17978 -4.9739212 0.15662049 -9.6864701 -5.391914 -439.17978 0 1708100 -439.17979 -439.17979 -0.49831468 -0.19739097 -1.845735 0.54818193 -439.17979 0 1708200 -439.17979 -439.17979 0.98750843 -0.13670668 0.46210062 2.6371314 -439.17979 0 1708300 -439.17979 -439.17979 0.0096536244 0.023820149 -0.015403588 0.020544312 -439.17979 0 1708400 -439.17979 -439.17979 0.00047970277 -0.00068665221 0.00028719794 0.0018385626 -439.17979 0 1708458 -439.17979 -439.17979 2.4502582e-05 -7.3692514e-06 5.1477255e-05 2.9399743e-05 -439.17979 0 Loop time of 0.376938 on 1 procs for 666 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 = -439.17471008 -439.179786434 -439.179786434 Force two-norm initial, final = 1.63217 8.7999e-08 Force max component initial, final = 1.33665 6.32928e-08 Final line search alpha, max atom move = 1 6.32928e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26271 | 0.26271 | 0.26271 | 0.0 | 69.70 Neigh | 0.054093 | 0.054093 | 0.054093 | 0.0 | 14.35 Comm | 0.016872 | 0.016872 | 0.016872 | 0.0 | 4.48 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.04 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.16 Other | | 0.04251 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 202 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 : 1708458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708458 -439.20944 -439.20944 -302.56545 -953.05188 374.12686 -328.77131 -439.20944 0 1708500 -439.21198 -439.21198 6.9693746 11.957163 38.5203 -29.569339 -439.21198 0 1708600 -439.21207 -439.21207 -1.5993691 -3.6321478 -4.0615971 2.8956377 -439.21207 0 1708700 -439.21208 -439.21208 1.6756369 5.9594346 0.25238176 -1.1849055 -439.21208 0 1708800 -439.21208 -439.21208 5.0771114 7.6883837 3.8428419 3.7001087 -439.21208 0 1708900 -439.21208 -439.21208 0.014043886 0.033216481 0.087577652 -0.078662475 -439.21208 0 1709000 -439.21208 -439.21208 7.0756112e-05 8.5348545e-06 0.00040641812 -0.00020268464 -439.21208 0 1709100 -439.21208 -439.21208 -3.1375151e-07 1.8521307e-08 -4.1545125e-07 -5.443246e-07 -439.21208 0 1709174 -439.21208 -439.21208 3.8434115e-08 2.9084692e-08 3.8975482e-08 4.7242172e-08 -439.21208 0 Loop time of 0.402295 on 1 procs for 716 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 = -439.209443369 -439.212079371 -439.212079371 Force two-norm initial, final = 1.33159 8.45022e-11 Force max component initial, final = 1.17273 5.81234e-11 Final line search alpha, max atom move = 1 5.81234e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2926 | 0.2926 | 0.2926 | 0.0 | 72.73 Neigh | 0.042079 | 0.042079 | 0.042079 | 0.0 | 10.46 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 4.38 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.04 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.19 Other | | 0.04908 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 146 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 : 1709174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709174 -439.21598 -439.21598 51.243343 -544.12263 520.4619 177.39077 -439.21598 0 1709200 -439.21718 -439.21718 -10.502977 -19.476393 3.5751717 -15.607711 -439.21718 0 1709300 -439.21724 -439.21724 -0.50805339 0.8967763 -1.1519308 -1.2690057 -439.21724 0 1709400 -439.21724 -439.21724 4.0755473 3.5563191 6.2031386 2.4671842 -439.21724 0 1709500 -439.21725 -439.21725 0.82199155 0.29265436 0.72126634 1.452054 -439.21725 0 1709600 -439.21725 -439.21725 -0.022341075 -0.08954637 0.16275008 -0.14022694 -439.21725 0 1709700 -439.21725 -439.21725 -0.046809624 -0.044153718 -0.070053236 -0.026221919 -439.21725 0 1709800 -439.21725 -439.21725 -0.04778586 -0.065945878 -0.037376207 -0.040035496 -439.21725 0 1709900 -439.21725 -439.21725 -0.0099605024 -0.0044797349 -0.016489241 -0.0089125312 -439.21725 0 1710000 -439.21725 -439.21725 -0.00013067227 -0.00018310114 -2.2592743e-05 -0.00018632292 -439.21725 0 1710100 -439.21725 -439.21725 -3.3312263e-07 -2.6934587e-06 1.5352615e-06 1.5882938e-07 -439.21725 0 1710200 -439.21725 -439.21725 2.8651547e-09 1.4655323e-09 6.0296663e-09 1.1002656e-09 -439.21725 0 1710272 -439.21725 -439.21725 4.7669862e-10 1.5685257e-09 8.9517618e-10 -1.033606e-09 -439.21725 0 Loop time of 0.559309 on 1 procs for 1098 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 = -439.215977133 -439.217245565 -439.217245565 Force two-norm initial, final = 0.958302 3.49271e-12 Force max component initial, final = 0.669421 1.93129e-12 Final line search alpha, max atom move = 1 1.93129e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44112 | 0.44112 | 0.44112 | 0.0 | 78.87 Neigh | 0.024184 | 0.024184 | 0.024184 | 0.0 | 4.32 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.94 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.04 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.19 Other | | 0.07066 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 80 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 : 1710272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710272 -439.19531 -439.19531 347.17098 -136.98705 628.94636 549.55363 -439.19531 0 1710300 -439.19794 -439.19794 12.479439 17.808603 28.169955 -8.5402407 -439.19794 0 1710400 -439.19815 -439.19815 -17.697293 -19.693847 -9.6392405 -23.75879 -439.19815 0 1710500 -439.19816 -439.19816 0.69571358 0.6762775 1.5028666 -0.092003377 -439.19816 0 1710600 -439.19816 -439.19816 -2.0768007 -1.7208001 -3.113879 -1.395723 -439.19816 0 1710700 -439.19816 -439.19816 -0.072975065 -0.059085112 -0.10806592 -0.051774162 -439.19816 0 1710800 -439.19816 -439.19816 -6.3681648e-05 0.0016182743 -0.0032917752 0.001482456 -439.19816 0 1710900 -439.19816 -439.19816 6.3217238e-06 7.8950242e-06 3.9523068e-06 7.1178402e-06 -439.19816 0 1711000 -439.19816 -439.19816 -2.895579e-08 -1.0163635e-07 -2.2156004e-08 3.6924989e-08 -439.19816 0 1711023 -439.19816 -439.19816 9.8519336e-09 3.5502908e-09 4.2542666e-08 -1.6537156e-08 -439.19816 0 Loop time of 0.412133 on 1 procs for 751 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 = -439.195310108 -439.198159969 -439.198159969 Force two-norm initial, final = 1.06098 5.92588e-11 Force max component initial, final = 0.773807 5.23243e-11 Final line search alpha, max atom move = 1 5.23243e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31052 | 0.31052 | 0.31052 | 0.0 | 75.34 Neigh | 0.037385 | 0.037385 | 0.037385 | 0.0 | 9.07 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 4.02 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.04 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.17 Other | | 0.04675 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1711023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711023 -439.24499 -439.24499 -535.36929 -271.89028 -644.51489 -689.7027 -439.24499 0 1711100 -439.24857 -439.24857 -85.020105 -101.67339 -70.820608 -82.566323 -439.24857 0 1711200 -439.24866 -439.24866 13.261481 11.796578 3.8571116 24.130754 -439.24866 0 1711300 -439.24868 -439.24868 -3.1260586 -4.0300567 0.87828817 -6.2264072 -439.24868 0 1711400 -439.24868 -439.24868 0.53766454 0.50970676 0.53890846 0.56437841 -439.24868 0 1711500 -439.24868 -439.24868 0.098694351 0.18033455 0.077732934 0.03801557 -439.24868 0 1711600 -439.24868 -439.24868 -0.00068628207 -0.0049784927 -0.002358719 0.0052783654 -439.24868 0 1711605 -439.24868 -439.24868 0.0006839905 0.00051268078 0.00082010402 0.0007191867 -439.24868 0 Loop time of 0.31627 on 1 procs for 582 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 = -439.244986065 -439.248676192 -439.248676192 Force two-norm initial, final = 1.22944 1.6219e-06 Force max component initial, final = 0.848734 1.00918e-06 Final line search alpha, max atom move = 1 1.00918e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21872 | 0.21872 | 0.21872 | 0.0 | 69.15 Neigh | 0.048045 | 0.048045 | 0.048045 | 0.0 | 15.19 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 4.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.16 Other | | 0.03476 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 178 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 : 1711605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711605 -439.21002 -439.21002 520.15995 118.95075 721.89842 719.63069 -439.21002 0 1711700 -439.21393 -439.21393 -33.110298 -23.628383 -4.8797421 -70.822769 -439.21393 0 1711800 -439.21397 -439.21397 -1.5081833 0.24037537 -10.480485 5.7155593 -439.21397 0 1711823 -439.21397 -439.21397 1.7242293 4.1555784 3.9598425 -2.942733 -439.21397 0 Loop time of 0.149354 on 1 procs for 218 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -439.210017162 -439.213970006 -439.213970006 Force two-norm initial, final = 1.28719 0.00813653 Force max component initial, final = 0.888077 0.00511534 Final line search alpha, max atom move = 0.00012207 6.24431e-07 Iterations, force evaluations = 218 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095855 | 0.095855 | 0.095855 | 0.0 | 64.18 Neigh | 0.031926 | 0.031926 | 0.031926 | 0.0 | 21.38 Comm | 0.0069559 | 0.0069559 | 0.0069559 | 0.0 | 4.66 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.14 Other | | 0.01437 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1711823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711823 -439.16114 -439.16114 595.6319 213.23176 766.50721 807.15671 -439.16114 0 1711900 -439.16582 -439.16582 9.4653674 14.001102 6.560568 7.8344318 -439.16582 0 1712000 -439.16589 -439.16589 6.501054 7.135587 9.3004261 3.067149 -439.16589 0 1712100 -439.1659 -439.1659 -0.33157882 -0.79053816 0.088748195 -0.29294649 -439.1659 0 1712200 -439.1659 -439.1659 0.08245226 0.20575469 0.40621871 -0.36461662 -439.1659 0 1712300 -439.1659 -439.1659 -0.038100425 -0.050590889 -0.033884407 -0.02982598 -439.1659 0 1712400 -439.1659 -439.1659 -0.073713369 -0.11182706 -0.007323443 -0.10198961 -439.1659 0 1712500 -439.1659 -439.1659 -0.018186287 0.014751715 -0.038876023 -0.030434552 -439.1659 0 1712600 -439.1659 -439.1659 0.00076824866 0.030093535 -0.009955786 -0.017833003 -439.1659 0 1712693 -439.1659 -439.1659 4.0370995e-05 0.00031051126 0.00052033646 -0.00070973473 -439.1659 0 Loop time of 0.478087 on 1 procs for 870 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 = -439.161138087 -439.165900886 -439.165900886 Force two-norm initial, final = 1.42029 1.16006e-06 Force max component initial, final = 0.993249 8.73476e-07 Final line search alpha, max atom move = 1 8.73476e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35022 | 0.35022 | 0.35022 | 0.0 | 73.25 Neigh | 0.0521 | 0.0521 | 0.0521 | 0.0 | 10.90 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 4.13 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.04 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.18 Other | | 0.055 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 157 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 : 1712693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712693 -439.10767 -439.10767 507.74774 108.19137 688.47168 726.58015 -439.10767 0 1712700 -439.11032 -439.11032 -573.95808 -51.999827 -757.96743 -911.90699 -439.11032 0 1712800 -439.11155 -439.11155 -14.347934 2.832488 -44.550394 -1.3258966 -439.11155 0 1712900 -439.11159 -439.11159 2.7604164 -1.4624244 10.171773 -0.42809937 -439.11159 0 1713000 -439.11159 -439.11159 0.19151848 0.47655377 0.55048135 -0.45247969 -439.11159 0 1713100 -439.11159 -439.11159 -0.00012931823 0.067319028 -0.10225106 0.034544074 -439.11159 0 1713200 -439.11159 -439.11159 -0.001005906 0.0045917021 -0.00053390523 -0.007075515 -439.11159 0 1713300 -439.11159 -439.11159 6.6011382e-06 9.1798208e-06 6.7608715e-06 3.8627223e-06 -439.11159 0 1713400 -439.11159 -439.11159 -3.5760662e-08 -2.9361543e-08 -9.2132485e-09 -6.8707195e-08 -439.11159 0 1713500 -439.11159 -439.11159 2.3367516e-09 2.3812992e-10 3.2710294e-09 3.5010954e-09 -439.11159 0 1713600 -439.11159 -439.11159 -1.475346e-09 -2.1580255e-09 -2.4329179e-09 1.6490541e-10 -439.11159 0 1713700 -439.11159 -439.11159 1.1736437e-09 -7.4472435e-10 4.5916547e-09 -3.2599907e-10 -439.11159 0 1713750 -439.11159 -439.11159 -7.9216145e-10 -2.9916202e-10 8.7758509e-11 -2.1650808e-09 -439.11159 0 Loop time of 0.573297 on 1 procs for 1057 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 = -439.107669817 -439.111591143 -439.111591143 Force two-norm initial, final = 1.26175 2.95339e-12 Force max component initial, final = 0.894408 2.66545e-12 Final line search alpha, max atom move = 1 2.66545e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43271 | 0.43271 | 0.43271 | 0.0 | 75.48 Neigh | 0.044726 | 0.044726 | 0.044726 | 0.0 | 7.80 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 4.06 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.04 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.19 Other | | 0.07128 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1713750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713750 -439.05815 -439.05815 279.83788 -99.55034 442.09757 496.96639 -439.05815 0 1713800 -439.06007 -439.06007 -46.735688 -42.984056 -41.014137 -56.20887 -439.06007 0 1713900 -439.06014 -439.06014 -0.12281762 -0.058776701 -1.4095832 1.0999071 -439.06014 0 1714000 -439.06015 -439.06015 0.28520589 0.065106277 -0.048507826 0.83901921 -439.06015 0 1714100 -439.06016 -439.06016 -3.4071756 0.41168223 -1.9780431 -8.6551658 -439.06016 0 1714200 -439.06016 -439.06016 0.095635346 -0.22977029 0.043067894 0.47360844 -439.06016 0 1714300 -439.06016 -439.06016 0.044556521 -0.058160531 0.099050915 0.09277918 -439.06016 0 1714400 -439.06016 -439.06016 0.0083511202 -0.00041628495 0.014210109 0.011259536 -439.06016 0 1714500 -439.06016 -439.06016 0.00058523358 0.0053146739 -0.0046245196 0.0010655464 -439.06016 0 1714600 -439.06016 -439.06016 5.4746201e-05 6.0920781e-05 6.0577855e-05 4.2739967e-05 -439.06016 0 1714700 -439.06016 -439.06016 5.4578999e-07 4.7987106e-07 1.7918069e-06 -6.3430798e-07 -439.06016 0 1714800 -439.06016 -439.06016 -1.0442503e-08 -1.5957361e-08 -7.7326356e-09 -7.6375135e-09 -439.06016 0 1714851 -439.06016 -439.06016 -1.8338882e-09 2.0232274e-10 -4.7624054e-09 -9.4158192e-10 -439.06016 0 Loop time of 0.582594 on 1 procs for 1101 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 = -439.058152545 -439.060159149 -439.060159149 Force two-norm initial, final = 0.84374 8.66789e-12 Force max component initial, final = 0.611957 5.86391e-12 Final line search alpha, max atom move = 1 5.86391e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43689 | 0.43689 | 0.43689 | 0.0 | 74.99 Neigh | 0.050759 | 0.050759 | 0.050759 | 0.0 | 8.71 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 3.93 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.04 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.19 Other | | 0.07072 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1714851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714851 -439.01899 -439.01899 41.719392 -259.78032 139.98673 244.95177 -439.01899 0 1714900 -439.01949 -439.01949 -28.345107 -40.676049 -23.453401 -20.90587 -439.01949 0 1715000 -439.01953 -439.01953 2.962541 -7.0234475 12.21105 3.7000205 -439.01953 0 1715100 -439.01953 -439.01953 -1.003321 -0.55912953 -1.5129831 -0.93785054 -439.01953 0 1715200 -439.01953 -439.01953 -3.1726927 -4.3480595 -0.12035569 -5.0496629 -439.01953 0 1715300 -439.01953 -439.01953 -0.010121352 0.0022114779 -0.062910372 0.030334838 -439.01953 0 1715400 -439.01953 -439.01953 0.0038842007 0.011870679 -0.0087047959 0.0084867195 -439.01953 0 1715478 -439.01953 -439.01953 0.0032265031 0.0032249165 0.0045578149 0.0018967778 -439.01953 0 Loop time of 0.350658 on 1 procs for 627 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 = -439.018990274 -439.019530888 -439.019530888 Force two-norm initial, final = 0.478601 7.38826e-06 Force max component initial, final = 0.319954 5.61296e-06 Final line search alpha, max atom move = 1 5.61296e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25752 | 0.25752 | 0.25752 | 0.0 | 73.44 Neigh | 0.025501 | 0.025501 | 0.025501 | 0.0 | 7.27 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 5.15 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.19 Other | | 0.04881 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1715478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715478 -438.9917 -438.9917 -88.784387 -288.14709 -65.845385 87.639315 -438.9917 0 1715500 -438.99177 -438.99177 -8.6882156 -14.59943 -2.0429953 -9.422221 -438.99177 0 1715600 -438.99178 -438.99178 0.073348285 -0.35259482 0.21410983 0.35852984 -438.99178 0 1715700 -438.99178 -438.99178 0.37607419 -0.32418282 1.0230099 0.4293955 -438.99178 0 1715800 -438.99178 -438.99178 -0.035260324 0.05146765 -0.087147867 -0.070100754 -438.99178 0 1715900 -438.99178 -438.99178 0.18655951 0.20919836 0.19050896 0.15997122 -438.99178 0 1716000 -438.99178 -438.99178 -0.013670899 -0.019601365 -0.009260672 -0.012150661 -438.99178 0 1716100 -438.99178 -438.99178 -0.004966498 -0.01063796 -0.0045837382 0.00032220457 -438.99178 0 1716200 -438.99178 -438.99178 0.001687077 0.0032928883 -0.00025876804 0.0020271107 -438.99178 0 1716300 -438.99178 -438.99178 4.6791091e-07 1.9128051e-06 1.400058e-06 -1.9091303e-06 -438.99178 0 1716400 -438.99178 -438.99178 -1.0018637e-07 -1.2561335e-07 -4.4434993e-08 -1.3051077e-07 -438.99178 0 1716500 -438.99178 -438.99178 2.2746018e-08 1.4761087e-08 -8.5915568e-09 6.2068523e-08 -438.99178 0 1716586 -438.99178 -438.99178 6.9679628e-10 -5.7045741e-10 -4.6999257e-10 3.1308388e-09 -438.99178 0 Loop time of 0.540678 on 1 procs for 1108 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 = -438.991704851 -438.991781307 -438.991781307 Force two-norm initial, final = 0.380151 4.27067e-12 Force max component initial, final = 0.354906 3.85546e-12 Final line search alpha, max atom move = 1 3.85546e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43853 | 0.43853 | 0.43853 | 0.0 | 81.11 Neigh | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 1.61 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 3.92 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.04 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.20 Other | | 0.07093 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1716586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716586 -438.97551 -438.97551 -78.302748 -187.58498 -97.873288 50.550029 -438.97551 0 1716600 -438.97553 -438.97553 -2.1505421 -2.9291396 4.9075259 -8.4300124 -438.97553 0 1716700 -438.97554 -438.97554 1.0334387 1.8603021 0.87427663 0.36573743 -438.97554 0 1716800 -438.97554 -438.97554 0.27451178 0.24310055 0.12384195 0.45659283 -438.97554 0 1716900 -438.97554 -438.97554 -0.0085253558 0.019488485 -0.01991883 -0.025145722 -438.97554 0 1717000 -438.97554 -438.97554 0.0020779585 0.0028787453 -0.0005297914 0.0038849216 -438.97554 0 1717042 -438.97554 -438.97554 4.607535e-05 -0.00027466406 5.5229923e-05 0.00035766018 -438.97554 0 Loop time of 0.222065 on 1 procs for 456 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 = -438.975509006 -438.975536266 -438.975536266 Force two-norm initial, final = 0.26807 7.31228e-07 Force max component initial, final = 0.231034 4.40436e-07 Final line search alpha, max atom move = 1 4.40436e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17905 | 0.17905 | 0.17905 | 0.0 | 80.63 Neigh | 0.0043125 | 0.0043125 | 0.0043125 | 0.0 | 1.94 Comm | 0.0088351 | 0.0088351 | 0.0088351 | 0.0 | 3.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.05 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.22 Other | | 0.02927 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1717042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717042 -438.97048 -438.97048 -11.176945 -54.649786 -33.276653 54.395603 -438.97048 0 1717100 -438.97049 -438.97049 0.52453177 0.50736079 0.15212662 0.9141079 -438.97049 0 1717200 -438.97049 -438.97049 0.053590194 0.09848955 0.10211089 -0.039829856 -438.97049 0 1717300 -438.97049 -438.97049 0.085813713 0.10980437 0.069615753 0.078021017 -438.97049 0 1717383 -438.97049 -438.97049 -0.0065152874 0.0028144289 -0.017985366 -0.0043749255 -438.97049 0 Loop time of 0.182318 on 1 procs for 341 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 = -438.970480629 -438.970490726 -438.970490726 Force two-norm initial, final = 0.103652 5.0816e-05 Force max component initial, final = 0.0673048 2.21506e-05 Final line search alpha, max atom move = 1 2.21506e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14405 | 0.14405 | 0.14405 | 0.0 | 79.01 Neigh | 0.0069981 | 0.0069981 | 0.0069981 | 0.0 | 3.84 Comm | 0.007091 | 0.007091 | 0.007091 | 0.0 | 3.89 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.19 Other | | 0.02379 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1717383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717383 -438.97716 -438.97716 63.551175 83.59605 50.996721 56.060755 -438.97716 0 1717400 -438.97717 -438.97717 -10.912109 -10.239923 -11.049769 -11.446636 -438.97717 0 1717500 -438.97717 -438.97717 -0.33650861 -0.52929227 -0.12364856 -0.356585 -438.97717 0 1717600 -438.97717 -438.97717 -0.23092633 -0.27111625 -0.1032313 -0.31843144 -438.97717 0 1717700 -438.97717 -438.97717 -0.21368465 -0.21942295 -0.26064315 -0.16098783 -438.97717 0 1717800 -438.97717 -438.97717 -0.0026917252 -0.026398245 -0.023906602 0.042229671 -438.97717 0 1717900 -438.97717 -438.97717 1.5107462e-06 1.5076258e-05 -1.2898417e-05 2.3543981e-06 -438.97717 0 1718000 -438.97717 -438.97717 6.6615882e-10 -5.7790055e-08 4.8988323e-09 5.4889699e-08 -438.97717 0 1718073 -438.97717 -438.97717 6.0189551e-08 8.4159132e-08 3.227401e-08 6.413551e-08 -438.97717 0 Loop time of 0.34014 on 1 procs for 690 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 = -438.977162177 -438.977174069 -438.977174069 Force two-norm initial, final = 0.139313 1.36575e-10 Force max component initial, final = 0.102953 1.03645e-10 Final line search alpha, max atom move = 1 1.03645e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27562 | 0.27562 | 0.27562 | 0.0 | 81.03 Neigh | 0.0030789 | 0.0030789 | 0.0030789 | 0.0 | 0.91 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 4.11 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.22 Other | | 0.04658 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1718073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718073 -438.99486 -438.99486 121.55539 213.03986 103.42608 48.200219 -438.99486 0 1718100 -438.99489 -438.99489 0.17920767 -2.1758856 -5.5701273 8.2836359 -438.99489 0 1718200 -438.99489 -438.99489 0.15024057 0.37780584 0.17170392 -0.098788066 -438.99489 0 1718300 -438.99489 -438.99489 0.0087568821 0.014808986 0.0095835803 0.0018780798 -438.99489 0 1718400 -438.99489 -438.99489 0.00051771829 5.2830724e-05 0.00046939492 0.0010309292 -438.99489 0 1718500 -438.99489 -438.99489 -2.0311601e-09 -1.9566145e-08 -1.7224153e-08 3.0696817e-08 -438.99489 0 1718528 -438.99489 -438.99489 -8.2631064e-08 -8.2337459e-08 -6.5250576e-08 -1.0030516e-07 -438.99489 0 Loop time of 0.225764 on 1 procs for 455 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 = -438.994863495 -438.994890391 -438.994890391 Force two-norm initial, final = 0.297862 1.88377e-10 Force max component initial, final = 0.262379 1.23551e-10 Final line search alpha, max atom move = 1 1.23551e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17635 | 0.17635 | 0.17635 | 0.0 | 78.11 Neigh | 0.0086036 | 0.0086036 | 0.0086036 | 0.0 | 3.81 Comm | 0.008569 | 0.008569 | 0.008569 | 0.0 | 3.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.19 Other | | 0.03172 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1718528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718528 -439.02419 -439.02419 112.04122 294.62252 51.199548 -9.698408 -439.02419 0 1718600 -439.02425 -439.02425 1.4979211 1.3750399 -0.24823375 3.3669571 -439.02425 0 1718700 -439.02425 -439.02425 0.97429217 1.2611022 0.74320288 0.91857141 -439.02425 0 1718754 -439.02425 -439.02425 0.071589139 0.14891814 0.060289326 0.0055599498 -439.02425 0 Loop time of 0.112153 on 1 procs for 226 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 = -439.024190073 -439.024252694 -439.024252694 Force two-norm initial, final = 0.368937 0.000199139 Force max component initial, final = 0.362881 0.000183388 Final line search alpha, max atom move = 1 0.000183388 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088284 | 0.088284 | 0.088284 | 0.0 | 78.72 Neigh | 0.0065005 | 0.0065005 | 0.0065005 | 0.0 | 5.80 Comm | 0.0041709 | 0.0041709 | 0.0041709 | 0.0 | 3.72 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.17 Other | | 0.01297 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1718754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718754 -439.06522 -439.06522 -56.497668 212.88455 -181.15505 -201.22251 -439.06522 0 1718800 -439.06575 -439.06575 9.4665383 27.512332 -4.4688332 5.3561159 -439.06575 0 1718900 -439.06577 -439.06577 -4.3825962 -8.6811837 0.41027628 -4.8768812 -439.06577 0 1719000 -439.06577 -439.06577 2.0147902 1.1644186 3.0460779 1.833874 -439.06577 0 1719100 -439.06577 -439.06577 0.50126949 1.152599 -0.18726321 0.53847271 -439.06577 0 1719200 -439.06577 -439.06577 -0.51009913 -0.0028150902 -0.65744061 -0.87004169 -439.06577 0 1719300 -439.06577 -439.06577 -0.31725922 -0.21311492 -0.41952178 -0.31914095 -439.06577 0 1719400 -439.06577 -439.06577 -0.066583409 -0.016381871 -0.071994584 -0.11137377 -439.06577 0 1719500 -439.06577 -439.06577 -0.013520887 0.0077841623 -0.010454486 -0.037892336 -439.06577 0 1719600 -439.06577 -439.06577 -0.01097996 0.0087715741 -0.011740994 -0.029970461 -439.06577 0 1719700 -439.06577 -439.06577 -0.032600579 -0.035843275 -0.06422761 0.0022691476 -439.06577 0 1719800 -439.06577 -439.06577 -0.034966629 -0.0041737145 -0.047545142 -0.05318103 -439.06577 0 1719900 -439.06577 -439.06577 0.0069012996 -0.0082442186 0.0069558988 0.021992219 -439.06577 0 1719924 -439.06577 -439.06577 -0.00016236798 -0.0055729246 0.0017800781 0.0033057426 -439.06577 0 Loop time of 0.5659 on 1 procs for 1170 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 = -439.065222344 -439.065769869 -439.065769869 Force two-norm initial, final = 0.432222 1.12267e-05 Force max component initial, final = 0.262222 6.86231e-06 Final line search alpha, max atom move = 1 6.86231e-06 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43707 | 0.43707 | 0.43707 | 0.0 | 77.23 Neigh | 0.034442 | 0.034442 | 0.034442 | 0.0 | 6.09 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 3.97 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.04 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.19 Other | | 0.0706 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1719924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719924 -439.11359 -439.11359 -331.07455 -16.266208 -504.01953 -472.93791 -439.11359 0 1720000 -439.11552 -439.11552 19.453691 50.09663 -8.242389 16.506831 -439.11552 0 1720100 -439.11556 -439.11556 5.4274001 4.2189988 7.3498158 4.7133856 -439.11556 0 1720200 -439.11556 -439.11556 -1.1628044 1.366615 -1.592033 -3.2629952 -439.11556 0 1720300 -439.11556 -439.11556 1.4286458 0.96976196 1.9694277 1.3467479 -439.11556 0 1720400 -439.11556 -439.11556 0.0012291042 -0.014561621 0.0055906428 0.012658291 -439.11556 0 1720500 -439.11556 -439.11556 -0.00012339939 -0.00011494625 -0.00014054605 -0.00011470588 -439.11556 0 1720547 -439.11556 -439.11556 -4.7671716e-07 1.6191928e-06 -4.3391826e-07 -2.615426e-06 -439.11556 0 Loop time of 0.357441 on 1 procs for 623 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 = -439.113592626 -439.115561784 -439.115561784 Force two-norm initial, final = 0.867557 3.89331e-09 Force max component initial, final = 0.620798 3.22104e-09 Final line search alpha, max atom move = 1 3.22104e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26498 | 0.26498 | 0.26498 | 0.0 | 74.13 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 9.82 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 3.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.18 Other | | 0.04247 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 100 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 : 1720547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720547 -439.16139 -439.16139 -522.246 -204.39748 -707.40644 -654.93407 -439.16139 0 1720600 -439.1647 -439.1647 -4.1549121 -7.9104258 -4.8078861 0.25357571 -439.1647 0 1720700 -439.16477 -439.16477 -1.3113931 -3.7181132 -3.024763 2.8086968 -439.16477 0 1720800 -439.16478 -439.16478 -1.5247783 -2.81883 -0.046471906 -1.7090331 -439.16478 0 1720900 -439.16478 -439.16478 0.10952713 -0.052287111 0.1551865 0.22568201 -439.16478 0 1721000 -439.16478 -439.16478 -0.0084239932 -0.015550515 -0.0064657608 -0.0032557038 -439.16478 0 1721100 -439.16478 -439.16478 0.03152871 0.030558726 0.034778956 0.029248447 -439.16478 0 1721200 -439.16478 -439.16478 -0.0008211856 0.00016955921 0.00062034164 -0.0032534576 -439.16478 0 1721300 -439.16478 -439.16478 -9.4208517e-05 -0.00012170515 -5.8728365e-05 -0.00010219204 -439.16478 0 1721343 -439.16478 -439.16478 -7.4661544e-09 2.2172699e-07 -9.4030929e-07 6.9618383e-07 -439.16478 0 Loop time of 0.438305 on 1 procs for 796 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.161391583 -439.164781749 -439.164781749 Force two-norm initial, final = 1.23353 2.09485e-09 Force max component initial, final = 0.871126 1.15806e-09 Final line search alpha, max atom move = 1 1.15806e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3169 | 0.3169 | 0.3169 | 0.0 | 72.30 Neigh | 0.046018 | 0.046018 | 0.046018 | 0.0 | 10.50 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.94 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.04 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.17 Other | | 0.05721 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 143 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 : 1721343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721343 -439.20146 -439.20146 -545.04784 -234.57543 -723.25765 -677.31044 -439.20146 0 1721400 -439.20499 -439.20499 -5.8716717 -24.466155 -3.6766058 10.527746 -439.20499 0 1721500 -439.20506 -439.20506 -4.0501371 -4.5986724 -6.0778263 -1.4739127 -439.20506 0 1721600 -439.20507 -439.20507 -1.8706678 -4.0353119 -1.903061 0.32636952 -439.20507 0 1721700 -439.20507 -439.20507 -0.0045408615 0.00029266764 0.020798378 -0.03471363 -439.20507 0 1721800 -439.20507 -439.20507 -0.00025188297 -0.0021326994 5.8349798e-05 0.0013187007 -439.20507 0 1721860 -439.20507 -439.20507 -0.00099476176 -0.001493495 -0.00093852867 -0.00055226161 -439.20507 0 Loop time of 0.312574 on 1 procs for 517 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 = -439.20145594 -439.205068858 -439.205068858 Force two-norm initial, final = 1.27442 2.30888e-06 Force max component initial, final = 0.890371 1.83767e-06 Final line search alpha, max atom move = 1 1.83767e-06 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22868 | 0.22868 | 0.22868 | 0.0 | 73.16 Neigh | 0.035775 | 0.035775 | 0.035775 | 0.0 | 11.45 Comm | 0.013102 | 0.013102 | 0.013102 | 0.0 | 4.19 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.17 Other | | 0.03435 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 140 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 : 1721860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721860 -439.22837 -439.22837 -431.70782 -75.543937 -650.08396 -569.49555 -439.22837 0 1721900 -439.23096 -439.23096 95.833373 65.325109 79.517616 142.65739 -439.23096 0 1722000 -439.23106 -439.23106 9.8221753 6.0848784 6.5271095 16.854538 -439.23106 0 1722100 -439.23106 -439.23106 -0.30634786 -0.67077043 1.0079269 -1.2562 -439.23106 0 1722200 -439.23106 -439.23106 0.0099458495 0.0058642591 0.012318394 0.011654895 -439.23106 0 1722261 -439.23106 -439.23106 0.0035351899 0.0037641311 0.0035706407 0.0032707978 -439.23106 0 Loop time of 0.242543 on 1 procs for 401 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 = -439.228374921 -439.231062157 -439.231062157 Force two-norm initial, final = 1.08538 7.63853e-06 Force max component initial, final = 0.800041 4.62997e-06 Final line search alpha, max atom move = 1 4.62997e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16899 | 0.16899 | 0.16899 | 0.0 | 69.67 Neigh | 0.035396 | 0.035396 | 0.035396 | 0.0 | 14.59 Comm | 0.010204 | 0.010204 | 0.010204 | 0.0 | 4.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.17 Other | | 0.02747 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1722261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722261 -439.23672 -439.23672 -223.82165 238.05487 -547.25645 -362.26338 -439.23672 0 1722300 -439.23808 -439.23808 1.2329785 5.2530515 5.8228861 -7.3770021 -439.23808 0 1722400 -439.23813 -439.23813 -2.9114209 -1.8343992 -4.2780544 -2.621809 -439.23813 0 1722500 -439.23814 -439.23814 1.5455153 1.3806738 2.7902156 0.46565661 -439.23814 0 1722600 -439.23814 -439.23814 0.87319583 0.39923928 1.0741571 1.1461911 -439.23814 0 1722700 -439.23814 -439.23814 -0.025320397 -0.023750721 -0.039439215 -0.012771256 -439.23814 0 1722800 -439.23814 -439.23814 -0.0014608847 -0.0012007744 -0.00062329261 -0.002558587 -439.23814 0 1722900 -439.23814 -439.23814 -3.8915595e-05 -4.5030202e-05 -8.7493069e-06 -6.2967275e-05 -439.23814 0 1723000 -439.23814 -439.23814 6.3404525e-05 0.00010575101 0.00010558856 -2.1125986e-05 -439.23814 0 1723100 -439.23814 -439.23814 -2.4145944e-08 -7.5874938e-08 5.7771993e-08 -5.4334887e-08 -439.23814 0 1723190 -439.23814 -439.23814 -3.9137574e-09 -5.3206855e-09 -5.149978e-09 -1.2706086e-09 -439.23814 0 Loop time of 0.475833 on 1 procs for 929 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 = -439.23672073 -439.238137155 -439.238137155 Force two-norm initial, final = 0.868835 9.48913e-12 Force max component initial, final = 0.673332 6.54231e-12 Final line search alpha, max atom move = 1 6.54231e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37011 | 0.37011 | 0.37011 | 0.0 | 77.78 Neigh | 0.027819 | 0.027819 | 0.027819 | 0.0 | 5.85 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 3.96 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.04 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.19 Other | | 0.05798 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1723190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723190 -439.22114 -439.22114 98.238119 689.665 -410.54518 15.594536 -439.22114 0 1723200 -439.22215 -439.22215 -23.199014 -24.861106 -9.205989 -35.529947 -439.22215 0 1723300 -439.22222 -439.22222 -3.9150919 -2.8544783 -0.53936851 -8.3514287 -439.22222 0 1723400 -439.22223 -439.22223 -9.8293286 -1.2279171 -11.162181 -17.097887 -439.22223 0 1723500 -439.22224 -439.22224 0.51425171 0.30426972 0.55895535 0.67953007 -439.22224 0 1723600 -439.22224 -439.22224 2.0674458 1.3594542 2.5585185 2.2843646 -439.22224 0 1723700 -439.22224 -439.22224 0.021621973 -0.048696257 0.17672528 -0.063163109 -439.22224 0 1723800 -439.22224 -439.22224 -0.02599054 0.020442889 -0.020736683 -0.077677825 -439.22224 0 1723900 -439.22224 -439.22224 0.0024006653 0.0035520956 0.0017353338 0.0019145665 -439.22224 0 1724000 -439.22224 -439.22224 -5.2186051e-05 -3.6854044e-05 -6.6312432e-05 -5.3391678e-05 -439.22224 0 1724008 -439.22224 -439.22224 -2.4848893e-05 -1.573549e-05 -4.8348536e-05 -1.0462653e-05 -439.22224 0 Loop time of 0.421542 on 1 procs for 818 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 = -439.221143822 -439.222236172 -439.222236172 Force two-norm initial, final = 0.992043 6.41784e-08 Force max component initial, final = 0.848442 5.95213e-08 Final line search alpha, max atom move = 1 5.95213e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31731 | 0.31731 | 0.31731 | 0.0 | 75.27 Neigh | 0.035329 | 0.035329 | 0.035329 | 0.0 | 8.38 Comm | 0.017498 | 0.017498 | 0.017498 | 0.0 | 4.15 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.04 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.19 Other | | 0.05044 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 133 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 : 1724008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724008 -439.17926 -439.17926 439.08806 1086.9328 -267.32815 497.65953 -439.17926 0 1724100 -439.18281 -439.18281 1.1027407 2.8727279 1.0998198 -0.66432578 -439.18281 0 1724200 -439.18285 -439.18285 1.2000857 0.96443331 1.2368115 1.3990123 -439.18285 0 1724300 -439.18285 -439.18285 2.1357551 1.3683291 4.2922432 0.74669314 -439.18285 0 1724400 -439.18286 -439.18286 0.13054201 0.02571767 0.15878206 0.20712629 -439.18286 0 1724500 -439.18286 -439.18286 0.25223222 0.4730632 0.33862732 -0.054993864 -439.18286 0 1724600 -439.18286 -439.18286 0.097348182 0.12388297 0.11432142 0.053840165 -439.18286 0 1724700 -439.18286 -439.18286 0.0226399 0.021516427 0.015572332 0.030830939 -439.18286 0 1724800 -439.18286 -439.18286 -0.00097576624 -0.001781824 -0.0013019614 0.00015648669 -439.18286 0 1724900 -439.18286 -439.18286 -2.9638402e-05 -2.5046205e-05 -6.4143138e-05 2.7413717e-07 -439.18286 0 1725000 -439.18286 -439.18286 2.0072155e-07 4.0787201e-06 8.4177477e-07 -4.3183302e-06 -439.18286 0 1725100 -439.18286 -439.18286 -1.4549796e-08 -9.2222309e-09 -1.6211541e-09 -3.2806002e-08 -439.18286 0 1725135 -439.18286 -439.18286 -8.6434563e-09 2.1933744e-09 -2.2321684e-08 -5.8020596e-09 -439.18286 0 Loop time of 0.610037 on 1 procs for 1127 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 = -439.179257336 -439.182858274 -439.182858274 Force two-norm initial, final = 1.52167 3.0064e-11 Force max component initial, final = 1.33724 2.74892e-11 Final line search alpha, max atom move = 1 2.74892e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47542 | 0.47542 | 0.47542 | 0.0 | 77.93 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 5.98 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 3.83 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.17 Other | | 0.07349 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1725135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725135 -439.12091 -439.12091 608.01382 1156.6838 -161.07879 828.43649 -439.12091 0 1725200 -439.12725 -439.12725 -10.578385 -6.8750123 -15.533385 -9.3267575 -439.12725 0 1725300 -439.1274 -439.1274 -1.3814873 -1.3210309 -4.4333552 1.6099241 -439.1274 0 1725400 -439.12741 -439.12741 2.3121976 3.3473598 0.41491212 3.1743208 -439.12741 0 1725500 -439.12741 -439.12741 0.25047922 0.2999974 0.23310457 0.21833569 -439.12741 0 1725600 -439.12741 -439.12741 0.034891002 -0.079543315 -0.033774833 0.21799116 -439.12741 0 1725700 -439.12741 -439.12741 0.024530414 0.018275307 -0.03562177 0.090937703 -439.12741 0 1725800 -439.12741 -439.12741 -0.05072578 -0.054697543 -0.066492962 -0.030986834 -439.12741 0 1725900 -439.12741 -439.12741 0.001652078 0.00031752596 0.0027651486 0.0018735595 -439.12741 0 1726000 -439.12741 -439.12741 0.00060073009 0.00031841508 0.0016093931 -0.00012561785 -439.12741 0 1726100 -439.12741 -439.12741 6.7930278e-07 2.7338515e-06 -8.4146465e-07 1.4552145e-07 -439.12741 0 1726200 -439.12741 -439.12741 3.7687502e-07 1.9166046e-07 4.1470344e-07 5.2426117e-07 -439.12741 0 1726283 -439.12741 -439.12741 -1.2003683e-09 1.4146977e-08 -3.5425448e-09 -1.4205537e-08 -439.12741 0 Loop time of 0.589101 on 1 procs for 1148 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 = -439.12091241 -439.127411414 -439.127411414 Force two-norm initial, final = 1.78647 3.11259e-11 Force max component initial, final = 1.42342 1.74866e-11 Final line search alpha, max atom move = 1 1.74866e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45009 | 0.45009 | 0.45009 | 0.0 | 76.40 Neigh | 0.044982 | 0.044982 | 0.044982 | 0.0 | 7.64 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 4.08 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.04 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.18 Other | | 0.06868 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 170 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 : 1726283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726283 -439.06215 -439.06215 475.47477 706.7747 -92.004065 811.65368 -439.06215 0 1726300 -439.06686 -439.06686 -164.56497 -137.11512 -64.330348 -292.24943 -439.06686 0 1726400 -439.06754 -439.06754 -2.3991512 -3.5547546 -4.8293216 1.1866225 -439.06754 0 1726500 -439.06758 -439.06758 -8.2326648 -9.2511812 -7.1919014 -8.2549119 -439.06758 0 1726600 -439.06758 -439.06758 -0.25079536 -0.32427538 -0.048813093 -0.37929761 -439.06758 0 1726700 -439.06758 -439.06758 0.0017837014 0.0016441585 -0.00088246131 0.0045894071 -439.06758 0 1726800 -439.06758 -439.06758 -3.7656413e-06 -1.8588613e-05 -1.378875e-05 2.1080439e-05 -439.06758 0 1726900 -439.06758 -439.06758 -5.0764411e-07 -7.3423118e-07 -5.8508639e-07 -2.0361477e-07 -439.06758 0 1726970 -439.06758 -439.06758 -4.1765075e-08 -3.0264375e-08 -3.8311827e-08 -5.6719022e-08 -439.06758 0 Loop time of 0.370411 on 1 procs for 687 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 = -439.062147744 -439.067582312 -439.067582312 Force two-norm initial, final = 1.35878 9.22151e-11 Force max component initial, final = 0.999211 6.98341e-11 Final line search alpha, max atom move = 1 6.98341e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27038 | 0.27038 | 0.27038 | 0.0 | 72.99 Neigh | 0.04255 | 0.04255 | 0.04255 | 0.0 | 11.49 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 4.22 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.04 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.17 Other | | 0.04105 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1726970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726970 -438.99573 -438.99573 191.79207 -57.183681 -17.848376 650.40826 -438.99573 0 1727000 -438.99841 -438.99841 22.283745 21.255356 21.503453 24.092425 -438.99841 0 1727100 -438.99871 -438.99871 -12.543906 -3.0464411 3.2332152 -37.818491 -438.99871 0 1727200 -438.99874 -438.99874 -22.922447 -10.355578 -33.347155 -25.064609 -438.99874 0 1727300 -438.99874 -438.99874 0.014115789 0.031358867 0.19433829 -0.18334979 -438.99874 0 1727400 -438.99874 -438.99874 0.15259443 0.033650134 0.15628466 0.26784849 -438.99874 0 1727500 -438.99874 -438.99874 0.0061594049 -0.0018918677 0.0075724315 0.012797651 -438.99874 0 1727600 -438.99874 -438.99874 0.020508966 0.030328022 0.015675926 0.01552295 -438.99874 0 1727700 -438.99874 -438.99874 -0.008712924 -0.042481386 0.02854469 -0.012202075 -438.99874 0 1727800 -438.99874 -438.99874 -0.00022657467 -0.0012332519 0.00040669601 0.00014683194 -438.99874 0 1727900 -438.99874 -438.99874 4.4036714e-07 4.0564665e-06 1.8828195e-07 -2.9236471e-06 -438.99874 0 1728000 -438.99874 -438.99874 -2.1671965e-07 -2.1817047e-07 -2.5712135e-07 -1.7486712e-07 -438.99874 0 1728100 -438.99874 -438.99874 -2.6678332e-09 2.9419775e-10 1.8178669e-09 -1.0115564e-08 -438.99874 0 1728101 -438.99874 -438.99874 7.5079341e-09 9.0683722e-09 1.039276e-08 3.0626699e-09 -438.99874 0 Loop time of 0.620414 on 1 procs for 1131 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 = -438.995732226 -438.998739794 -438.998739794 Force two-norm initial, final = 0.832211 1.74417e-11 Force max component initial, final = 0.800959 1.28e-11 Final line search alpha, max atom move = 1 1.28e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46864 | 0.46864 | 0.46864 | 0.0 | 75.54 Neigh | 0.051411 | 0.051411 | 0.051411 | 0.0 | 8.29 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 4.08 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.04 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.18 Other | | 0.07367 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 180 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 : 1728101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728101 -438.90488 -438.90488 -31.016479 -669.31215 19.016874 557.24583 -438.90488 0 1728200 -438.90699 -438.90699 -11.905942 -4.9642757 -23.797162 -6.956389 -438.90699 0 1728300 -438.90703 -438.90703 0.43818216 0.58606861 0.47146627 0.25701159 -438.90703 0 1728400 -438.90703 -438.90703 0.0055972138 -0.16044429 -0.10362062 0.28085654 -438.90703 0 1728500 -438.90703 -438.90703 -0.055081958 -0.05090982 -0.022609209 -0.091726846 -438.90703 0 1728600 -438.90703 -438.90703 -1.7375345e-05 0.00013473225 0.00022017099 -0.00040702928 -438.90703 0 1728700 -438.90703 -438.90703 -3.2484166e-06 -2.5938448e-05 2.7471493e-05 -1.1278295e-05 -438.90703 0 1728800 -438.90703 -438.90703 -4.3337835e-07 -2.3491556e-06 -2.0703989e-07 1.2560604e-06 -438.90703 0 1728900 -438.90703 -438.90703 5.4830225e-09 6.8879568e-09 2.8386165e-10 9.2772491e-09 -438.90703 0 1728977 -438.90703 -438.90703 3.2099353e-09 -2.9436159e-10 2.7201994e-09 7.2039682e-09 -438.90703 0 Loop time of 0.463946 on 1 procs for 876 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 = -438.904877498 -438.907033673 -438.907033673 Force two-norm initial, final = 1.0855 9.61761e-12 Force max component initial, final = 0.824334 8.86821e-12 Final line search alpha, max atom move = 1 8.86821e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35632 | 0.35632 | 0.35632 | 0.0 | 76.80 Neigh | 0.032356 | 0.032356 | 0.032356 | 0.0 | 6.97 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 4.02 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.19 Other | | 0.05561 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 130 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 : 1728977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728977 -438.79505 -438.79505 -104.76808 -888.88675 -4.361578 578.94408 -438.79505 0 1729000 -438.79711 -438.79711 20.540355 13.522379 17.948837 30.149849 -438.79711 0 1729100 -438.79738 -438.79738 -19.71136 -30.403473 -15.570546 -13.160059 -438.79738 0 1729200 -438.79739 -438.79739 2.6579142 -0.20092436 6.1319234 2.0427434 -438.79739 0 1729300 -438.79739 -438.79739 1.5427875 1.3370298 2.0252817 1.266051 -438.79739 0 1729328 -438.79739 -438.79739 -0.11417715 -0.16648436 -0.093040094 -0.08300699 -438.79739 0 Loop time of 0.200466 on 1 procs for 351 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 = -438.79505246 -438.797387522 -438.797387522 Force two-norm initial, final = 1.3164 0.000276588 Force max component initial, final = 1.09474 0.000205216 Final line search alpha, max atom move = 1 0.000205216 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14087 | 0.14087 | 0.14087 | 0.0 | 70.27 Neigh | 0.028276 | 0.028276 | 0.028276 | 0.0 | 14.11 Comm | 0.0087202 | 0.0087202 | 0.0087202 | 0.0 | 4.35 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.16 Other | | 0.0222 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1729328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729328 -438.68749 -438.68749 -73.577341 -828.80987 -26.074624 634.15247 -438.68749 0 1729400 -438.6899 -438.6899 8.8170978 18.317084 7.9826471 0.15156269 -438.6899 0 1729500 -438.68996 -438.68996 -0.61606836 -0.46235149 0.27442602 -1.6602796 -438.68996 0 1729600 -438.68996 -438.68996 0.58196863 0.4849068 0.60672965 0.65426946 -438.68996 0 1729700 -438.68996 -438.68996 0.080001438 0.13381127 0.056027615 0.05016543 -438.68996 0 1729800 -438.68996 -438.68996 0.010538568 0.045916063 -0.0055173255 -0.0087830345 -438.68996 0 1729900 -438.68996 -438.68996 0.0019631291 0.0068758218 0.00034878898 -0.0013352234 -438.68996 0 1730000 -438.68996 -438.68996 0.0003689164 0.00085638021 0.00019676168 5.3607313e-05 -438.68996 0 1730100 -438.68996 -438.68996 8.1384972e-09 8.3343351e-08 -5.4495707e-08 -4.4321527e-09 -438.68996 0 1730200 -438.68996 -438.68996 -6.0031737e-10 -1.0204959e-09 3.340168e-10 -1.114473e-09 -438.68996 0 1730246 -438.68996 -438.68996 1.7009223e-10 -6.7194178e-09 4.9281535e-09 2.301541e-09 -438.68996 0 Loop time of 0.462688 on 1 procs for 918 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 = -438.687492477 -438.689962785 -438.689962785 Force two-norm initial, final = 1.29725 1.08701e-11 Force max component initial, final = 1.02069 8.28174e-12 Final line search alpha, max atom move = 1 8.28174e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35312 | 0.35312 | 0.35312 | 0.0 | 76.32 Neigh | 0.033214 | 0.033214 | 0.033214 | 0.0 | 7.18 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 4.07 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.04 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.19 Other | | 0.05645 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1730246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730246 -438.59446 -438.59446 35.859558 -598.04864 -11.847083 717.4744 -438.59446 0 1730300 -438.59704 -438.59704 -10.394597 -7.1402609 -9.8225601 -14.220969 -438.59704 0 1730400 -438.59712 -438.59712 2.0506675 8.9497713 -13.555611 10.757843 -438.59712 0 1730500 -438.59715 -438.59715 -4.0751151 -2.9447248 -0.23051264 -9.0501079 -438.59715 0 1730600 -438.59715 -438.59715 -0.18989726 0.46641428 -0.3667989 -0.66930716 -438.59715 0 1730700 -438.59715 -438.59715 -0.053196779 -0.087319849 -0.026877443 -0.045393044 -438.59715 0 1730800 -438.59715 -438.59715 -0.059038838 -0.051559159 -0.10794709 -0.017610264 -438.59715 0 1730900 -438.59715 -438.59715 -0.013437722 -0.011329803 -0.0021030244 -0.026880339 -438.59715 0 1731000 -438.59715 -438.59715 0.00048243199 0.024906194 -0.013708499 -0.0097503995 -438.59715 0 1731100 -438.59715 -438.59715 -0.0003668063 0.0002742602 0.00026148854 -0.0016361676 -438.59715 0 1731200 -438.59715 -438.59715 3.6789898e-08 3.8674626e-07 -5.8440562e-06 5.5676796e-06 -438.59715 0 1731280 -438.59715 -438.59715 -1.0711594e-09 3.3915022e-08 -1.6373551e-08 -2.0754949e-08 -438.59715 0 Loop time of 0.570456 on 1 procs for 1034 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 = -438.594458139 -438.59715049 -438.59715049 Force two-norm initial, final = 1.16704 7.0771e-11 Force max component initial, final = 0.883561 4.17936e-11 Final line search alpha, max atom move = 1 4.17936e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43056 | 0.43056 | 0.43056 | 0.0 | 75.48 Neigh | 0.048146 | 0.048146 | 0.048146 | 0.0 | 8.44 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 4.08 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.19 Other | | 0.06721 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1731280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731280 -438.51889 -438.51889 125.96541 -386.94238 15.85665 748.98195 -438.51889 0 1731300 -438.52117 -438.52117 -16.328013 -31.231051 -32.059914 14.306926 -438.52117 0 1731400 -438.52155 -438.52155 1.9747001 -1.1054658 0.67161034 6.3579558 -438.52155 0 1731500 -438.52158 -438.52158 2.2333708 3.7070452 -1.4818126 4.4748799 -438.52158 0 1731600 -438.52158 -438.52158 -0.55525665 -0.53360453 -0.38343455 -0.74873086 -438.52158 0 1731700 -438.52158 -438.52158 -0.0067257361 0.0029767502 -0.010631446 -0.012522512 -438.52158 0 1731800 -438.52158 -438.52158 -0.051560768 -0.066422247 -0.0027689912 -0.085491065 -438.52158 0 1731900 -438.52158 -438.52158 -0.0039940307 -0.003029119 -0.00021394152 -0.0087390315 -438.52158 0 1732000 -438.52158 -438.52158 0.00018243192 0.00069390918 4.7441407e-06 -0.00015135755 -438.52158 0 1732100 -438.52158 -438.52158 3.5429212e-05 2.5893399e-05 5.8020952e-05 2.2373285e-05 -438.52158 0 1732200 -438.52158 -438.52158 -4.4204819e-08 -4.9612645e-08 -2.8377184e-08 -5.4624629e-08 -438.52158 0 1732300 -438.52158 -438.52158 -1.26479e-08 -2.0504358e-08 -2.6288704e-08 8.8493616e-09 -438.52158 0 1732387 -438.52158 -438.52158 -2.4609352e-09 -2.1274143e-09 -3.1185474e-09 -2.1368437e-09 -438.52158 0 Loop time of 0.585169 on 1 procs for 1107 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 = -438.518889666 -438.521584949 -438.521584949 Force two-norm initial, final = 1.05904 5.51968e-12 Force max component initial, final = 0.922407 3.84057e-12 Final line search alpha, max atom move = 1 3.84057e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45227 | 0.45227 | 0.45227 | 0.0 | 77.29 Neigh | 0.038187 | 0.038187 | 0.038187 | 0.0 | 6.53 Comm | 0.023529 | 0.023529 | 0.023529 | 0.0 | 4.02 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.04 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.19 Other | | 0.06984 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1732387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732387 -438.45989 -438.45989 174.45816 -235.22383 34.498093 724.10022 -438.45989 0 1732400 -438.46173 -438.46173 50.400549 58.095344 95.588134 -2.48183 -438.46173 0 1732500 -438.4623 -438.4623 12.125883 31.079789 -2.7340861 8.0319451 -438.4623 0 1732600 -438.46231 -438.46231 -0.73939861 -0.86593408 -1.1399444 -0.21231733 -438.46231 0 1732700 -438.46232 -438.46232 0.069618246 0.20591658 0.41779581 -0.41485766 -438.46232 0 1732800 -438.46232 -438.46232 -0.046306127 -0.021535021 0.09590242 -0.21328578 -438.46232 0 1732900 -438.46232 -438.46232 -2.5056363e-05 9.849243e-05 9.5991687e-05 -0.0002696532 -438.46232 0 1733000 -438.46232 -438.46232 -9.8647287e-06 -7.8763511e-06 -1.0092292e-05 -1.1625543e-05 -438.46232 0 1733100 -438.46232 -438.46232 -4.6635898e-09 -6.4073866e-08 -5.7728859e-08 1.0781196e-07 -438.46232 0 1733144 -438.46232 -438.46232 -2.8892576e-09 2.1332649e-08 1.8251979e-08 -4.8252401e-08 -438.46232 0 Loop time of 0.437775 on 1 procs for 757 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 = -438.459894854 -438.462316024 -438.462316024 Force two-norm initial, final = 0.960479 1.29285e-10 Force max component initial, final = 0.891853 5.94185e-11 Final line search alpha, max atom move = 1 5.94185e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33232 | 0.33232 | 0.33232 | 0.0 | 75.91 Neigh | 0.032761 | 0.032761 | 0.032761 | 0.0 | 7.48 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 3.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.17 Other | | 0.05572 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1733144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733144 -438.41632 -438.41632 183.64113 -129.0759 40.031803 639.96749 -438.41632 0 1733200 -438.41808 -438.41808 31.416758 23.235057 0.41403477 70.601183 -438.41808 0 1733300 -438.41818 -438.41818 -2.7312105 -2.4756768 -4.1267611 -1.5911936 -438.41818 0 1733400 -438.41819 -438.41819 2.4895556 0.80437218 3.0443773 3.6199173 -438.41819 0 1733500 -438.4182 -438.4182 -0.35805385 -0.30043974 -0.65170895 -0.12201284 -438.4182 0 1733600 -438.4182 -438.4182 0.011508995 -0.042733952 -0.028457638 0.10571858 -438.4182 0 1733700 -438.4182 -438.4182 0.0010380054 -0.0083840704 0.0020859388 0.0094121479 -438.4182 0 1733800 -438.4182 -438.4182 2.2596561e-05 -6.9966509e-05 0.00012707559 1.0680605e-05 -438.4182 0 1733900 -438.4182 -438.4182 3.0211132e-07 3.6074443e-07 3.9726905e-07 1.4832046e-07 -438.4182 0 1734000 -438.4182 -438.4182 -2.1304894e-08 -1.889707e-08 -2.4633293e-09 -4.2554282e-08 -438.4182 0 1734100 -438.4182 -438.4182 -6.1764226e-09 -7.218044e-09 -2.453516e-09 -8.8577077e-09 -438.4182 0 1734160 -438.4182 -438.4182 -2.6416286e-09 -1.4008138e-09 -1.3763025e-09 -5.1477696e-09 -438.4182 0 Loop time of 0.651291 on 1 procs for 1016 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 = -438.416324664 -438.418196071 -438.418196071 Force two-norm initial, final = 0.826025 9.86247e-12 Force max component initial, final = 0.788328 6.34026e-12 Final line search alpha, max atom move = 1 6.34026e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47716 | 0.47716 | 0.47716 | 0.0 | 73.26 Neigh | 0.052597 | 0.052597 | 0.052597 | 0.0 | 8.08 Comm | 0.023372 | 0.023372 | 0.023372 | 0.0 | 3.59 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.04 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.16 Other | | 0.0969 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 174 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 : 1734160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734160 -438.38674 -438.38674 153.09442 -71.963832 33.962542 497.28455 -438.38674 0 1734200 -438.38781 -438.38781 23.218033 9.2538012 -4.1848143 64.585113 -438.38781 0 1734300 -438.38786 -438.38786 -5.3199172 -5.6888403 -5.5296248 -4.7412866 -438.38786 0 1734400 -438.38788 -438.38788 -0.23176646 -0.89633487 -0.075848673 0.27688417 -438.38788 0 1734500 -438.38788 -438.38788 -0.018268979 -0.039502253 -0.0016424269 -0.013662256 -438.38788 0 1734600 -438.38788 -438.38788 -0.10253716 -0.05326092 -0.056634978 -0.19771557 -438.38788 0 1734700 -438.38788 -438.38788 -0.094372283 -0.14616665 0.0011078172 -0.13805801 -438.38788 0 1734800 -438.38788 -438.38788 -0.10554127 -0.048345366 -0.09210753 -0.1761709 -438.38788 0 1734900 -438.38788 -438.38788 -0.01172547 0.057361502 -0.041923223 -0.050614689 -438.38788 0 1735000 -438.38788 -438.38788 -0.0010232568 0.0059959353 0.00017655745 -0.0092422632 -438.38788 0 1735100 -438.38788 -438.38788 -7.6419582e-05 -2.4086974e-05 -0.00032450906 0.00011933729 -438.38788 0 1735200 -438.38788 -438.38788 -5.4004851e-06 -5.9511429e-07 -7.4712369e-06 -8.1351041e-06 -438.38788 0 1735246 -438.38788 -438.38788 2.3663376e-07 2.657333e-07 2.6355466e-07 1.806133e-07 -438.38788 0 Loop time of 0.516147 on 1 procs for 1086 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 = -438.386741295 -438.387879253 -438.387879253 Force two-norm initial, final = 0.636784 5.79729e-10 Force max component initial, final = 0.612645 3.27449e-10 Final line search alpha, max atom move = 1 3.27449e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40337 | 0.40337 | 0.40337 | 0.0 | 78.15 Neigh | 0.029501 | 0.029501 | 0.029501 | 0.0 | 5.72 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 3.89 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.04 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.19 Other | | 0.062 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 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 : 1735246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735246 -438.36914 -438.36914 105.52489 -37.134183 23.855934 329.85292 -438.36914 0 1735300 -438.36963 -438.36963 -38.213139 -15.10691 -56.258704 -43.273803 -438.36963 0 1735400 -438.36965 -438.36965 0.10212838 -0.27907445 -0.4237791 1.0092387 -438.36965 0 1735500 -438.36965 -438.36965 -1.2545894 -0.21068637 3.4028093 -6.9558911 -438.36965 0 1735600 -438.36965 -438.36965 -0.0065811185 -0.0032339615 -0.0094478594 -0.0070615347 -438.36965 0 1735700 -438.36965 -438.36965 -6.535704e-05 -0.00046671847 0.00043931819 -0.00016867084 -438.36965 0 1735800 -438.36965 -438.36965 -0.00014414408 2.5120342e-06 0.00028796854 -0.00072291283 -438.36965 0 1735900 -438.36965 -438.36965 -7.9254857e-07 -1.8960151e-06 -3.2269667e-07 -1.5893393e-07 -438.36965 0 1736000 -438.36965 -438.36965 -7.4230312e-09 2.7205876e-08 1.376424e-07 -1.8711737e-07 -438.36965 0 1736066 -438.36965 -438.36965 1.3819167e-09 5.1216529e-09 4.0680504e-09 -5.0439534e-09 -438.36965 0 Loop time of 0.362666 on 1 procs for 820 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 = -438.369137029 -438.369652581 -438.369652581 Force two-norm initial, final = 0.421344 1.57813e-11 Force max component initial, final = 0.406414 6.31127e-12 Final line search alpha, max atom move = 1 6.31127e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2843 | 0.2843 | 0.2843 | 0.0 | 78.39 Neigh | 0.020184 | 0.020184 | 0.020184 | 0.0 | 5.57 Comm | 0.014274 | 0.014274 | 0.014274 | 0.0 | 3.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.19 Other | | 0.04309 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1736066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736066 -438.36151 -438.36151 53.942031 -11.045728 13.064379 159.80744 -438.36151 0 1736100 -438.36165 -438.36165 1.7468463 -3.3551677 4.9380729 3.6576336 -438.36165 0 1736200 -438.36166 -438.36166 0.73847396 0.25645326 1.3080912 0.65087746 -438.36166 0 1736300 -438.36166 -438.36166 -2.1100971 -1.7930182 -2.6801097 -1.8571633 -438.36166 0 1736400 -438.36166 -438.36166 -0.064837678 -0.20544585 0.085592007 -0.074659191 -438.36166 0 1736500 -438.36166 -438.36166 -0.002373908 -0.0050673139 0.0012459392 -0.0033003493 -438.36166 0 1736600 -438.36166 -438.36166 0.00069101744 0.00089150273 0.00057992958 0.00060162002 -438.36166 0 1736700 -438.36166 -438.36166 -5.5176798e-06 0.00022627035 -0.00019457074 -4.8252643e-05 -438.36166 0 1736708 -438.36166 -438.36166 -5.0635282e-06 2.4080727e-05 1.2205014e-05 -5.1476326e-05 -438.36166 0 Loop time of 0.278456 on 1 procs for 642 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 = -438.361513523 -438.361664274 -438.361664274 Force two-norm initial, final = 0.204916 8.25269e-08 Force max component initial, final = 0.196913 6.34271e-08 Final line search alpha, max atom move = 1 6.34271e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21857 | 0.21857 | 0.21857 | 0.0 | 78.50 Neigh | 0.014313 | 0.014313 | 0.014313 | 0.0 | 5.14 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 4.00 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.05 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.20 Other | | 0.03374 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1736708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736708 -438.36252 -438.36252 -5.6178374 1.7588636 -1.2655422 -17.346834 -438.36252 0 1736800 -438.36257 -438.36257 -2.2952465 -2.7728989 0.40229424 -4.5151349 -438.36257 0 1736900 -438.36257 -438.36257 0.69638167 1.1345882 -1.1599403 2.1144972 -438.36257 0 1737000 -438.36257 -438.36257 0.77310121 1.2506095 0.65084701 0.41784712 -438.36257 0 1737100 -438.36257 -438.36257 0.11014825 0.44474685 -0.10353316 -0.010768935 -438.36257 0 1737200 -438.36257 -438.36257 0.00032452263 0.0024848512 0.0011002113 -0.0026114947 -438.36257 0 1737300 -438.36257 -438.36257 -0.0007823612 -0.00078856216 0.0044130428 -0.0059715642 -438.36257 0 1737400 -438.36257 -438.36257 -7.4174436e-07 0.00055834888 -0.0017978127 0.0012372386 -438.36257 0 1737500 -438.36257 -438.36257 3.7431979e-05 3.6260785e-05 3.712566e-05 3.8909493e-05 -438.36257 0 1737515 -438.36257 -438.36257 -3.4612208e-07 5.5176144e-06 -3.9426272e-06 -2.6133535e-06 -438.36257 0 Loop time of 0.372524 on 1 procs for 807 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 = -438.362523749 -438.362571323 -438.362571323 Force two-norm initial, final = 0.0364734 1.25421e-08 Force max component initial, final = 0.0213753 6.79894e-09 Final line search alpha, max atom move = 1 6.79894e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30151 | 0.30151 | 0.30151 | 0.0 | 80.94 Neigh | 0.0085261 | 0.0085261 | 0.0085261 | 0.0 | 2.29 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 3.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.21 Other | | 0.0473 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1737515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737515 -438.37235 -438.37235 -62.783423 16.331022 -14.663149 -190.01814 -438.37235 0 1737600 -438.37254 -438.37254 -2.236384 -0.9852768 -3.3741404 -2.349735 -438.37254 0 1737700 -438.37255 -438.37255 3.0783508 1.1282692 4.7589227 3.3478606 -438.37255 0 1737800 -438.37255 -438.37255 -1.3824625 -0.55285365 -1.0407765 -2.5537573 -438.37255 0 1737900 -438.37255 -438.37255 -0.014363392 -0.0049785443 0.043467007 -0.081578639 -438.37255 0 1738000 -438.37255 -438.37255 0.024772812 -0.023634536 0.062581164 0.035371808 -438.37255 0 1738100 -438.37255 -438.37255 0.07655982 0.05039973 0.13030598 0.048973755 -438.37255 0 1738200 -438.37255 -438.37255 0.013538652 0.0379782 -0.0052189238 0.007856681 -438.37255 0 1738300 -438.37255 -438.37255 0.00021352411 -1.9106413e-05 -0.00035286399 0.0010125427 -438.37255 0 1738400 -438.37255 -438.37255 -0.00013700746 -0.00027751569 -5.0871038e-05 -8.2635649e-05 -438.37255 0 1738500 -438.37255 -438.37255 3.3593387e-06 6.5412556e-06 3.8502399e-07 3.1517365e-06 -438.37255 0 1738600 -438.37255 -438.37255 -4.3365247e-07 -1.4111927e-06 -6.975849e-07 8.078202e-07 -438.37255 0 1738700 -438.37255 -438.37255 -3.09404e-10 1.0067048e-09 1.2400056e-09 -3.1749224e-09 -438.37255 0 1738800 -438.37255 -438.37255 1.0384977e-10 5.1098562e-10 -1.2860579e-09 1.0866216e-09 -438.37255 0 1738821 -438.37255 -438.37255 -1.5496529e-09 -8.8361643e-09 4.3871114e-09 -1.9990566e-10 -438.37255 0 Loop time of 0.599212 on 1 procs for 1306 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 = -438.372350252 -438.372550291 -438.372550291 Force two-norm initial, final = 0.242985 1.31773e-11 Force max component initial, final = 0.234146 1.08873e-11 Final line search alpha, max atom move = 1 1.08873e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47719 | 0.47719 | 0.47719 | 0.0 | 79.64 Neigh | 0.022444 | 0.022444 | 0.022444 | 0.0 | 3.75 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 3.96 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.05 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.21 Other | | 0.07432 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 80 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 : 1738821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738821 -438.39255 -438.39255 -108.05642 46.32622 -23.026544 -347.46893 -438.39255 0 1738900 -438.39314 -438.39314 -3.2286961 -6.5604863 -12.946041 9.8204386 -438.39314 0 1739000 -438.39315 -438.39315 1.421215 0.37629879 2.0761771 1.8111692 -438.39315 0 1739100 -438.39315 -438.39315 0.96802451 2.2337276 -0.74939218 1.4197381 -438.39315 0 1739200 -438.39315 -438.39315 0.16425597 0.19808376 0.12799824 0.1666859 -438.39315 0 1739300 -438.39315 -438.39315 0.018213727 0.012006524 0.011944263 0.030690395 -438.39315 0 1739400 -438.39315 -438.39315 0.012807171 -0.0089035245 0.025674147 0.021650889 -438.39315 0 1739500 -438.39315 -438.39315 0.0135264 -0.001238667 0.022866067 0.0189518 -438.39315 0 1739600 -438.39315 -438.39315 -0.0022892278 -0.0034474874 -0.00022558853 -0.0031946075 -438.39315 0 1739700 -438.39315 -438.39315 0.00035627493 0.00062570929 -0.00011015945 0.00055327496 -438.39315 0 1739800 -438.39315 -438.39315 -1.0544701e-05 -3.0068415e-05 2.1297716e-05 -2.2863404e-05 -438.39315 0 1739900 -438.39315 -438.39315 -2.3516227e-07 -1.7084996e-07 -2.8878713e-07 -2.4584971e-07 -438.39315 0 1740000 -438.39315 -438.39315 -2.8470427e-08 -3.7112414e-08 -4.5531695e-09 -4.3745697e-08 -438.39315 0 1740041 -438.39315 -438.39315 -2.0839848e-08 -3.1028633e-08 -3.1447573e-09 -2.8346152e-08 -438.39315 0 Loop time of 0.567967 on 1 procs for 1220 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 = -438.392552882 -438.393149466 -438.393149466 Force two-norm initial, final = 0.444344 5.42848e-11 Force max component initial, final = 0.428143 3.82269e-11 Final line search alpha, max atom move = 1 3.82269e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44942 | 0.44942 | 0.44942 | 0.0 | 79.13 Neigh | 0.026825 | 0.026825 | 0.026825 | 0.0 | 4.72 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 3.89 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.04 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.20 Other | | 0.06824 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1740041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740041 -438.425 -438.425 -148.37604 83.394072 -30.782701 -497.7395 -438.425 0 1740100 -438.42619 -438.42619 1.1161868 0.97760197 -1.8145575 4.185516 -438.42619 0 1740200 -438.42622 -438.42622 -0.81333043 -2.8157639 -2.4357358 2.8115085 -438.42622 0 1740300 -438.42623 -438.42623 -0.031698202 -0.25816388 1.583142 -1.4200728 -438.42623 0 1740400 -438.42623 -438.42623 -0.25569022 -0.28074663 -0.24171166 -0.24461236 -438.42623 0 1740500 -438.42623 -438.42623 0.039938989 0.026935837 0.049364127 0.043517004 -438.42623 0 1740600 -438.42623 -438.42623 0.0043436351 0.002695208 0.006270777 0.0040649203 -438.42623 0 1740700 -438.42623 -438.42623 0.0038902472 0.012739888 -0.00040185197 -0.00066729497 -438.42623 0 1740800 -438.42623 -438.42623 1.4501554e-05 0.0001469466 -7.5818772e-05 -2.7623165e-05 -438.42623 0 1740900 -438.42623 -438.42623 1.4863506e-05 1.1525647e-05 1.0973495e-05 2.2091375e-05 -438.42623 0 1741000 -438.42623 -438.42623 -1.0818229e-08 -5.5721755e-09 -1.9293734e-08 -7.5887762e-09 -438.42623 0 1741006 -438.42623 -438.42623 -2.8435386e-09 2.0593208e-09 -1.7378915e-09 -8.8520452e-09 -438.42623 0 Loop time of 0.459463 on 1 procs for 965 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 = -438.425001292 -438.426227614 -438.426227614 Force two-norm initial, final = 0.638792 1.26084e-11 Force max component initial, final = 0.613256 1.09076e-11 Final line search alpha, max atom move = 1 1.09076e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35393 | 0.35393 | 0.35393 | 0.0 | 77.03 Neigh | 0.032298 | 0.032298 | 0.032298 | 0.0 | 7.03 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 4.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.18 Other | | 0.05365 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 134 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 : 1741006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741006 -438.47155 -438.47155 -163.82023 152.35328 -32.673584 -611.14039 -438.47155 0 1741100 -438.47337 -438.47337 -5.167903 -5.827631 -13.58396 3.9078816 -438.47337 0 1741200 -438.47342 -438.47342 -6.0199396 -14.150907 -2.7030099 -1.2059024 -438.47342 0 1741300 -438.47342 -438.47342 -0.11855904 0.13659086 -0.50780237 0.015534387 -438.47342 0 1741400 -438.47342 -438.47342 0.30842739 0.2735829 0.47759503 0.17410425 -438.47342 0 1741500 -438.47342 -438.47342 0.033796574 0.097091176 0.00789563 -0.0035970838 -438.47342 0 1741600 -438.47342 -438.47342 0.055343055 0.044762957 0.017782128 0.10348408 -438.47342 0 1741700 -438.47342 -438.47342 0.099227378 0.087162809 0.033342537 0.17717679 -438.47342 0 1741800 -438.47342 -438.47342 -0.002750458 0.030198731 0.028729081 -0.067179186 -438.47342 0 1741900 -438.47342 -438.47342 -0.01798842 -0.01865667 -0.013643849 -0.021664742 -438.47342 0 1742000 -438.47342 -438.47342 -0.00074730382 0.0012056385 0.0044134999 -0.0078610498 -438.47342 0 1742017 -438.47342 -438.47342 0.013545423 0.012673747 0.023276423 0.0046860976 -438.47342 0 Loop time of 0.461887 on 1 procs for 1011 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 = -438.4715491 -438.473419827 -438.473419827 Force two-norm initial, final = 0.795479 3.66334e-05 Force max component initial, final = 0.752894 2.8673e-05 Final line search alpha, max atom move = 1 2.8673e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35477 | 0.35477 | 0.35477 | 0.0 | 76.81 Neigh | 0.031819 | 0.031819 | 0.031819 | 0.0 | 6.89 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 4.00 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.04 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.19 Other | | 0.05576 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 136 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 : 1742017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742017 -438.53373 -438.53373 -138.46084 272.53863 -22.899623 -665.02152 -438.53373 0 1742100 -438.53593 -438.53593 31.789855 20.912598 0.68865248 73.768314 -438.53593 0 1742200 -438.53602 -438.53602 0.84277123 0.40681426 0.79831107 1.3231884 -438.53602 0 1742300 -438.53602 -438.53602 2.9483468 4.1591388 3.5735953 1.1123062 -438.53602 0 1742400 -438.53602 -438.53602 -0.66838241 -0.68256399 -0.48615486 -0.83642837 -438.53602 0 1742500 -438.53602 -438.53602 -0.16822956 -0.11279467 0.093052687 -0.4849467 -438.53602 0 1742600 -438.53602 -438.53602 0.010912826 0.016225845 0.014659005 0.0018536296 -438.53602 0 1742700 -438.53602 -438.53602 0.011538085 0.011313529 0.012948082 0.010352645 -438.53602 0 1742800 -438.53602 -438.53602 1.9370891e-05 1.8688254e-05 1.9856152e-05 1.9568267e-05 -438.53602 0 1742876 -438.53602 -438.53602 -2.2515333e-09 1.3383143e-09 6.1460911e-09 -1.4239005e-08 -438.53602 0 Loop time of 0.422319 on 1 procs for 859 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 = -438.533728162 -438.536021677 -438.536021677 Force two-norm initial, final = 0.904365 4.04124e-11 Force max component initial, final = 0.819168 1.75435e-11 Final line search alpha, max atom move = 1 1.75435e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31546 | 0.31546 | 0.31546 | 0.0 | 74.70 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 9.39 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 4.18 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.04 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.17 Other | | 0.04865 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 172 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 : 1742876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742876 -438.61273 -438.61273 -79.467603 431.69335 -1.6696521 -668.42651 -438.61273 0 1742900 -438.61491 -438.61491 -113.52039 -140.02979 -120.29999 -80.231391 -438.61491 0 1743000 -438.61518 -438.61518 -6.2186357 -12.605443 0.48154945 -6.5320141 -438.61518 0 1743100 -438.6152 -438.6152 1.4038786 6.2499502 -2.8404656 0.80215122 -438.6152 0 1743200 -438.6152 -438.6152 -0.073058124 -0.078916019 -0.070401658 -0.069856694 -438.6152 0 1743300 -438.6152 -438.6152 -0.0016818859 -0.00043357038 -0.0090576819 0.0044455946 -438.6152 0 1743400 -438.6152 -438.6152 1.7563265e-06 0.00010561598 -0.00022328932 0.00012294232 -438.6152 0 1743500 -438.6152 -438.6152 6.7057675e-06 7.5894379e-06 2.4883463e-06 1.0039518e-05 -438.6152 0 1743600 -438.6152 -438.6152 1.9894038e-07 3.5573523e-07 1.948656e-07 4.622032e-08 -438.6152 0 1743615 -438.6152 -438.6152 -1.5765957e-07 -2.4535321e-07 -4.0081302e-08 -1.875442e-07 -438.6152 0 Loop time of 0.351498 on 1 procs for 739 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 = -438.6127256 -438.615198484 -438.615198484 Force two-norm initial, final = 0.996491 3.86453e-10 Force max component initial, final = 0.823262 3.02022e-10 Final line search alpha, max atom move = 1 3.02022e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26129 | 0.26129 | 0.26129 | 0.0 | 74.34 Neigh | 0.0333 | 0.0333 | 0.0333 | 0.0 | 9.47 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 4.26 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.04 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.20 Other | | 0.0411 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1743615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743615 -438.70923 -438.70923 20.508191 657.05214 26.110411 -621.63798 -438.70923 0 1743700 -438.71149 -438.71149 -12.180187 -15.677198 -12.765913 -8.0974512 -438.71149 0 1743800 -438.71159 -438.71159 -3.3957184 -1.9487997 -4.0267182 -4.2116374 -438.71159 0 1743900 -438.71161 -438.71161 3.8349806 1.9719333 6.265302 3.2677064 -438.71161 0 1744000 -438.71161 -438.71161 -0.17881853 -0.18787223 -0.20596963 -0.14261371 -438.71161 0 1744100 -438.71161 -438.71161 0.0030499096 0.005993201 -0.0045939779 0.0077505057 -438.71161 0 1744200 -438.71161 -438.71161 0.003413687 -0.002256118 0.014582159 -0.0020849804 -438.71161 0 1744300 -438.71161 -438.71161 0.034399497 0.043414217 0.026459971 0.033324304 -438.71161 0 1744400 -438.71161 -438.71161 -0.0006581118 -0.00059969808 -0.00042794778 -0.00094668953 -438.71161 0 1744500 -438.71161 -438.71161 -4.6548604e-06 -8.6726959e-06 -4.2746394e-06 -1.0172459e-06 -438.71161 0 1744600 -438.71161 -438.71161 -1.8228435e-08 -1.4932365e-08 2.3787685e-07 -2.7762979e-07 -438.71161 0 1744683 -438.71161 -438.71161 -2.8511936e-08 -5.2587276e-08 1.1980904e-07 -1.5275757e-07 -438.71161 0 Loop time of 0.489324 on 1 procs for 1068 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 = -438.709225296 -438.711610119 -438.711610119 Force two-norm initial, final = 1.12639 2.49171e-10 Force max component initial, final = 0.809177 1.88212e-10 Final line search alpha, max atom move = 1 1.88212e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3736 | 0.3736 | 0.3736 | 0.0 | 76.35 Neigh | 0.035091 | 0.035091 | 0.035091 | 0.0 | 7.17 Comm | 0.020647 | 0.020647 | 0.020647 | 0.0 | 4.22 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.05 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.18 Other | | 0.05887 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1744683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744683 -438.81883 -438.81883 91.868868 832.68105 22.251395 -579.32584 -438.81883 0 1744700 -438.82064 -438.82064 82.486256 59.695373 183.42303 4.3403659 -438.82064 0 1744800 -438.82115 -438.82115 3.6245243 13.227295 -0.58261516 -1.7711066 -438.82115 0 1744900 -438.82118 -438.82118 0.036568562 0.75785838 -0.64726623 -0.00088646751 -438.82118 0 1745000 -438.82118 -438.82118 0.14396789 0.16062609 0.082319753 0.18895783 -438.82118 0 1745100 -438.82118 -438.82118 -0.041705598 -0.077476929 -0.018074533 -0.02956533 -438.82118 0 1745200 -438.82118 -438.82118 3.7599438e-06 9.2553106e-05 -8.749645e-05 6.2231759e-06 -438.82118 0 1745300 -438.82118 -438.82118 -1.0612861e-06 -1.1165664e-06 -8.2680525e-07 -1.2404868e-06 -438.82118 0 1745400 -438.82118 -438.82118 -8.7437175e-09 -9.6146291e-09 1.6087306e-09 -1.8225254e-08 -438.82118 0 1745425 -438.82118 -438.82118 -5.8035532e-09 -6.0222498e-09 2.589776e-09 -1.3978186e-08 -438.82118 0 Loop time of 0.382899 on 1 procs for 742 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 = -438.818829023 -438.821177873 -438.821177873 Force two-norm initial, final = 1.2584 2.43489e-11 Force max component initial, final = 1.02544 1.7224e-11 Final line search alpha, max atom move = 1 1.7224e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28253 | 0.28253 | 0.28253 | 0.0 | 73.79 Neigh | 0.038646 | 0.038646 | 0.038646 | 0.0 | 10.09 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 4.38 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.18 Other | | 0.04409 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1745425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745425 -438.92699 -438.92699 75.225264 816.94614 -17.532313 -573.73803 -438.92699 0 1745500 -438.92935 -438.92935 28.813454 36.830961 22.127264 27.482138 -438.92935 0 1745600 -438.92943 -438.92943 24.849225 36.257459 13.136951 25.153265 -438.92943 0 1745700 -438.92943 -438.92943 -0.45983522 -0.77407943 -0.12330318 -0.48212305 -438.92943 0 1745800 -438.92943 -438.92943 -0.12702652 -0.15897427 -0.098487926 -0.12361737 -438.92943 0 1745900 -438.92943 -438.92943 -0.053529755 -0.13281341 0.048472202 -0.076248063 -438.92943 0 1746000 -438.92943 -438.92943 -0.029212358 0.055860316 -0.081071638 -0.062425752 -438.92943 0 1746083 -438.92943 -438.92943 0.014851376 0.014132609 -0.0045840218 0.035005539 -438.92943 0 Loop time of 0.320905 on 1 procs for 658 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 = -438.926992835 -438.929429317 -438.929429317 Force two-norm initial, final = 1.23869 5.24942e-05 Force max component initial, final = 1.00609 4.31363e-05 Final line search alpha, max atom move = 1 4.31363e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23707 | 0.23707 | 0.23707 | 0.0 | 73.88 Neigh | 0.033225 | 0.033225 | 0.033225 | 0.0 | 10.35 Comm | 0.013696 | 0.013696 | 0.013696 | 0.0 | 4.27 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.18 Other | | 0.03624 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 140 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 : 1746083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746083 -439.01492 -439.01492 -6.7720383 575.22732 -24.304414 -571.23902 -439.01492 0 1746100 -439.0168 -439.0168 28.586113 -20.173727 56.558653 49.373414 -439.0168 0 1746200 -439.01734 -439.01734 -13.309911 -1.6567868 -27.866224 -10.406722 -439.01734 0 1746300 -439.01736 -439.01736 1.6713849 2.4725438 2.3782261 0.16338496 -439.01736 0 1746400 -439.01737 -439.01737 -1.1463166 0.52980437 -0.35261262 -3.6161416 -439.01737 0 1746500 -439.01737 -439.01737 -0.37500391 -0.75062425 -0.3406247 -0.033762786 -439.01737 0 1746600 -439.01737 -439.01737 -0.079799131 -0.079504439 -0.19131075 0.031417795 -439.01737 0 1746700 -439.01737 -439.01737 -0.0053911091 -0.0049056722 -0.00074976999 -0.010517885 -439.01737 0 1746800 -439.01737 -439.01737 -0.013658804 -0.016629601 -0.018353671 -0.005993139 -439.01737 0 1746900 -439.01737 -439.01737 -9.6681478e-08 -9.7971065e-07 -1.6099709e-06 2.2996371e-06 -439.01737 0 1747000 -439.01737 -439.01737 1.6809553e-08 1.0910121e-08 2.3077105e-08 1.6441433e-08 -439.01737 0 1747100 -439.01737 -439.01737 4.8792884e-09 7.7396893e-09 1.8846127e-09 5.0135631e-09 -439.01737 0 1747200 -439.01737 -439.01737 -5.5560831e-09 -4.7754281e-09 -5.9780229e-09 -5.9147984e-09 -439.01737 0 1747282 -439.01737 -439.01737 -1.7806365e-09 -2.2426768e-09 -1.5796108e-09 -1.519622e-09 -439.01737 0 Loop time of 0.549005 on 1 procs for 1199 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 = -439.014917965 -439.017365771 -439.017365771 Force two-norm initial, final = 1.01059 3.97596e-12 Force max component initial, final = 0.708429 2.75995e-12 Final line search alpha, max atom move = 1 2.75995e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4292 | 0.4292 | 0.4292 | 0.0 | 78.18 Neigh | 0.031317 | 0.031317 | 0.031317 | 0.0 | 5.70 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 3.98 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.04 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.20 Other | | 0.06537 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1747282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747282 -439.08217 -439.08217 -244.56573 -75.684914 26.218212 -684.23047 -439.08217 0 1747300 -439.08567 -439.08567 10.95442 11.322712 21.383977 0.15656957 -439.08567 0 1747400 -439.08621 -439.08621 -3.0002542 -2.0075183 -1.1950496 -5.7981946 -439.08621 0 1747500 -439.08627 -439.08627 -2.1973328 -4.7899548 0.66117003 -2.4632137 -439.08627 0 1747600 -439.08628 -439.08628 -0.14224749 -0.58535181 -0.21784008 0.37644942 -439.08628 0 1747700 -439.08628 -439.08628 -0.070343992 -0.01800025 -0.197078 0.0040462746 -439.08628 0 1747799 -439.08628 -439.08628 -4.8191905e-05 -0.0020240321 0.00043020363 0.0014492527 -439.08628 0 Loop time of 0.286075 on 1 procs for 517 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 = -439.082169522 -439.086282059 -439.086282059 Force two-norm initial, final = 0.873105 6.6803e-06 Force max component initial, final = 0.842656 2.49191e-06 Final line search alpha, max atom move = 1 2.49191e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19672 | 0.19672 | 0.19672 | 0.0 | 68.76 Neigh | 0.046586 | 0.046586 | 0.046586 | 0.0 | 16.28 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 4.49 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.16 Other | | 0.02939 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 189 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 : 1747799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747799 -439.14457 -439.14457 -545.56914 -868.19013 97.648131 -866.16544 -439.14457 0 1747800 -439.14485 -439.14485 212.81159 -74.867884 707.73566 5.5669868 -439.14485 0 1747900 -439.15141 -439.15141 3.7309917 115.06666 -48.60117 -55.272513 -439.15141 0 1748000 -439.15154 -439.15154 -7.2408509 5.3261835 -15.761342 -11.287394 -439.15154 0 1748100 -439.15155 -439.15155 -1.2768406 -1.4811873 -1.1982954 -1.151039 -439.15155 0 1748200 -439.15155 -439.15155 -0.094716358 -0.13992981 -0.2268027 0.082583441 -439.15155 0 1748300 -439.15155 -439.15155 0.23145997 0.34184224 -0.23243447 0.58497215 -439.15155 0 1748400 -439.15155 -439.15155 0.074266267 -0.045114879 0.12248318 0.1454305 -439.15155 0 1748500 -439.15155 -439.15155 0.019504597 -4.4874445e-05 0.038439728 0.020118936 -439.15155 0 1748600 -439.15155 -439.15155 -0.00064284513 0.00057765615 -0.0025075812 1.3896964e-06 -439.15155 0 1748700 -439.15155 -439.15155 -1.680683e-05 6.6539063e-05 -7.2011316e-05 -4.4948238e-05 -439.15155 0 1748734 -439.15155 -439.15155 -4.5018968e-05 1.4325343e-05 -0.00013554062 -1.384163e-05 -439.15155 0 Loop time of 0.490068 on 1 procs for 935 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 = -439.144574781 -439.15155095 -439.15155095 Force two-norm initial, final = 1.53884 1.98003e-07 Force max component initial, final = 1.06899 1.66729e-07 Final line search alpha, max atom move = 1 1.66729e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35737 | 0.35737 | 0.35737 | 0.0 | 72.92 Neigh | 0.05572 | 0.05572 | 0.05572 | 0.0 | 11.37 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 4.28 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.04 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.18 Other | | 0.05493 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 206 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 : 1748734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748734 -439.20512 -439.20512 -640.03995 -1226.359 172.0246 -865.78544 -439.20512 0 1748800 -439.21214 -439.21214 13.194208 -14.726447 9.8177908 44.491281 -439.21214 0 1748900 -439.21239 -439.21239 0.35986818 0.25432557 -0.95771366 1.7829926 -439.21239 0 1749000 -439.2124 -439.2124 -3.441923 3.8721281 -10.867322 -3.3305747 -439.2124 0 1749100 -439.2124 -439.2124 0.022358116 -0.021884355 -0.12590621 0.21486491 -439.2124 0 1749143 -439.2124 -439.2124 0.032689501 0.053103402 0.05418764 -0.0092225381 -439.2124 0 Loop time of 0.226216 on 1 procs for 409 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 = -439.205124439 -439.212400613 -439.212400613 Force two-norm initial, final = 1.88027 0.000164079 Force max component initial, final = 1.50939 6.66142e-05 Final line search alpha, max atom move = 1 6.66142e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15246 | 0.15246 | 0.15246 | 0.0 | 67.39 Neigh | 0.038871 | 0.038871 | 0.038871 | 0.0 | 17.18 Comm | 0.01047 | 0.01047 | 0.01047 | 0.0 | 4.63 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.17 Other | | 0.02395 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 144 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 : 1749143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749143 -439.24874 -439.24874 -411.21817 -1041.9772 305.31164 -496.98895 -439.24874 0 1749200 -439.25235 -439.25235 -21.02098 -15.149607 -3.6334547 -44.279879 -439.25235 0 1749300 -439.25246 -439.25246 0.632926 0.13560069 4.0503531 -2.2871758 -439.25246 0 1749400 -439.25248 -439.25248 0.44227549 0.29183004 0.96334558 0.071650837 -439.25248 0 1749500 -439.25248 -439.25248 -0.039124336 -0.37390968 0.8550061 -0.59846942 -439.25248 0 1749600 -439.25248 -439.25248 0.0028579447 0.0058608282 0.020171668 -0.017458662 -439.25248 0 1749684 -439.25248 -439.25248 6.0542667e-05 -0.0001131489 0.00032456133 -2.9784429e-05 -439.25248 0 Loop time of 0.28028 on 1 procs for 541 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 = -439.2487436 -439.252480778 -439.252480778 Force two-norm initial, final = 1.48123 5.72217e-07 Force max component initial, final = 1.28194 3.98888e-07 Final line search alpha, max atom move = 1 3.98888e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20249 | 0.20249 | 0.20249 | 0.0 | 72.25 Neigh | 0.032063 | 0.032063 | 0.032063 | 0.0 | 11.44 Comm | 0.012498 | 0.012498 | 0.012498 | 0.0 | 4.46 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.18 Other | | 0.03261 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 130 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 : 1749684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749684 -439.26243 -439.26243 -22.963638 -593.43773 474.85136 49.69546 -439.26243 0 1749700 -439.26356 -439.26356 -14.717597 71.114026 -3.5448138 -111.722 -439.26356 0 1749800 -439.26367 -439.26367 2.3975832 -0.022894947 3.2118548 4.0037899 -439.26367 0 1749900 -439.26368 -439.26368 6.455429 4.5192627 8.4814375 6.3655866 -439.26368 0 1750000 -439.26369 -439.26369 -0.0001624378 -0.01245417 0.019105739 -0.0071388823 -439.26369 0 1750100 -439.26369 -439.26369 0.064493218 0.08057756 0.056474174 0.056427919 -439.26369 0 1750200 -439.26369 -439.26369 -0.00012948149 -0.00012989484 -0.00015812475 -0.00010042488 -439.26369 0 1750300 -439.26369 -439.26369 -5.7172328e-06 -4.5694107e-05 3.0262571e-05 -1.7201617e-06 -439.26369 0 1750400 -439.26369 -439.26369 -1.4852684e-07 -1.4313482e-06 -2.1669627e-07 1.2024639e-06 -439.26369 0 1750500 -439.26369 -439.26369 3.8750572e-10 -3.9903743e-08 -1.0637685e-09 4.2130028e-08 -439.26369 0 1750600 -439.26369 -439.26369 1.6094517e-08 1.0793876e-08 1.553045e-08 2.1959224e-08 -439.26369 0 1750623 -439.26369 -439.26369 -2.4099457e-09 4.407879e-09 2.2345975e-09 -1.3872313e-08 -439.26369 0 Loop time of 0.432001 on 1 procs for 939 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 = -439.262431299 -439.263688574 -439.263688574 Force two-norm initial, final = 0.943377 2.20673e-11 Force max component initial, final = 0.729926 1.70614e-11 Final line search alpha, max atom move = 1 1.70614e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33121 | 0.33121 | 0.33121 | 0.0 | 76.67 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 6.43 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 4.19 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.05 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.20 Other | | 0.05385 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1750623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750623 -439.2462 -439.2462 316.89471 -159.61223 621.61951 488.67685 -439.2462 0 1750700 -439.24852 -439.24852 -3.8292922 -5.134642 -7.1880865 0.83485189 -439.24852 0 1750800 -439.24857 -439.24857 2.0667664 -4.3236384 2.1676332 8.3563045 -439.24857 0 1750900 -439.24858 -439.24858 -0.84712629 -0.078746892 -1.4451324 -1.0174996 -439.24858 0 1751000 -439.24858 -439.24858 -0.21588623 -0.15057958 -0.21712617 -0.27995293 -439.24858 0 1751100 -439.24858 -439.24858 -0.00093444952 -0.0035912816 0.00089677792 -0.00010884488 -439.24858 0 1751200 -439.24858 -439.24858 8.1701919e-06 -2.6087831e-05 -2.4732214e-05 7.5330622e-05 -439.24858 0 1751300 -439.24858 -439.24858 1.5487241e-07 7.9694028e-08 3.5343353e-07 3.1489685e-08 -439.24858 0 1751400 -439.24858 -439.24858 1.5249511e-08 1.5673994e-08 1.2288808e-08 1.7785732e-08 -439.24858 0 1751495 -439.24858 -439.24858 2.5314122e-10 -2.4436124e-09 4.9451195e-10 2.7085241e-09 -439.24858 0 Loop time of 0.423433 on 1 procs for 872 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 = -439.246195696 -439.24857688 -439.24857688 Force two-norm initial, final = 1.00994 4.9614e-12 Force max component initial, final = 0.764581 3.33143e-12 Final line search alpha, max atom move = 1 3.33143e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31996 | 0.31996 | 0.31996 | 0.0 | 75.56 Neigh | 0.035496 | 0.035496 | 0.035496 | 0.0 | 8.38 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 4.12 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.04 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.18 Other | | 0.04963 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1751495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751495 -439.29102 -439.29102 -485.86367 -243.46847 -581.65787 -632.46467 -439.29102 0 1751500 -439.29329 -439.29329 -484.06652 -491.04488 -621.74371 -339.41098 -439.29329 0 1751600 -439.29411 -439.29411 -1.9295767 -2.3010494 -0.8702571 -2.6174236 -439.29411 0 1751700 -439.29413 -439.29413 0.85712248 1.1399188 1.1623413 0.26910734 -439.29413 0 1751800 -439.29413 -439.29413 1.7574589 1.5289246 1.8243398 1.9191124 -439.29413 0 1751900 -439.29413 -439.29413 0.014909276 0.003896284 0.032946238 0.0078853075 -439.29413 0 1752000 -439.29413 -439.29413 0.011334419 0.0089358915 0.015003757 0.010063607 -439.29413 0 1752100 -439.29413 -439.29413 0.00295806 0.0008908559 0.0039225193 0.0040608049 -439.29413 0 1752200 -439.29413 -439.29413 -0.00032763947 -0.00034036419 -0.00028253465 -0.00036001957 -439.29413 0 1752300 -439.29413 -439.29413 -1.6355768e-05 1.6832297e-05 -5.234734e-05 -1.3552261e-05 -439.29413 0 1752353 -439.29413 -439.29413 -5.4897542e-07 -3.2861947e-07 -5.5780864e-07 -7.6049816e-07 -439.29413 0 Loop time of 0.418094 on 1 procs for 858 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 = -439.291022752 -439.294127319 -439.294127319 Force two-norm initial, final = 1.118 1.25661e-09 Force max component initial, final = 0.778057 9.35485e-10 Final line search alpha, max atom move = 1 9.35485e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31155 | 0.31155 | 0.31155 | 0.0 | 74.52 Neigh | 0.039721 | 0.039721 | 0.039721 | 0.0 | 9.50 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 4.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.18 Other | | 0.04781 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 146 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 : 1752353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752353 -439.25904 -439.25904 463.03736 78.446434 672.77446 637.89118 -439.25904 0 1752400 -439.26213 -439.26213 -59.841612 -85.693727 -36.831834 -56.999276 -439.26213 0 1752500 -439.26223 -439.26223 -9.3977173 -16.320544 -4.7167969 -7.1558109 -439.26223 0 1752600 -439.26224 -439.26224 0.88929667 0.87413305 0.88017612 0.91358086 -439.26224 0 1752700 -439.26224 -439.26224 0.081526197 -0.208668 0.31447752 0.13876908 -439.26224 0 1752800 -439.26224 -439.26224 0.017685502 0.034277477 0.041722922 -0.022943895 -439.26224 0 1752900 -439.26224 -439.26224 0.039814116 0.033318561 0.010779242 0.075344546 -439.26224 0 1752958 -439.26224 -439.26224 0.03110994 0.047388671 0.0010390954 0.044902055 -439.26224 0 Loop time of 0.288351 on 1 procs for 605 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 = -439.259040173 -439.262240733 -439.262240733 Force two-norm initial, final = 1.16638 8.40457e-05 Force max component initial, final = 0.827419 5.8315e-05 Final line search alpha, max atom move = 1 5.8315e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21029 | 0.21029 | 0.21029 | 0.0 | 72.93 Neigh | 0.032839 | 0.032839 | 0.032839 | 0.0 | 11.39 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 4.28 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.17 Other | | 0.03229 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1752958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752958 -439.21075 -439.21075 558.45132 182.45387 738.79817 754.10193 -439.21075 0 1753000 -439.2146 -439.2146 13.622403 40.88731 40.032597 -40.052699 -439.2146 0 1753100 -439.21482 -439.21482 -1.7668554 -1.4394591 -1.5939856 -2.2671215 -439.21482 0 1753200 -439.21482 -439.21482 0.55648711 0.57534938 0.53005888 0.56405309 -439.21482 0 1753300 -439.21482 -439.21482 0.30415915 0.40243694 0.52143793 -0.011397433 -439.21482 0 1753400 -439.21482 -439.21482 0.0010020514 0.0019017293 -2.7839231e-05 0.0011322642 -439.21482 0 1753500 -439.21482 -439.21482 0.0039266448 0.0021514355 0.0034539301 0.0061745687 -439.21482 0 1753600 -439.21482 -439.21482 0.00299769 0.0038999835 0.0033425558 0.0017505306 -439.21482 0 1753700 -439.21482 -439.21482 -0.00014582433 -0.00015631856 -0.00015288163 -0.0001282728 -439.21482 0 1753800 -439.21482 -439.21482 -7.7611928e-08 -2.0147439e-07 -2.2716905e-07 1.9580766e-07 -439.21482 0 1753900 -439.21482 -439.21482 -4.0390468e-08 -4.2727182e-08 -2.8482591e-08 -4.9961631e-08 -439.21482 0 1754000 -439.21482 -439.21482 -8.9795049e-09 -4.5832161e-10 -1.3459538e-08 -1.3020655e-08 -439.21482 0 1754100 -439.21482 -439.21482 -8.757779e-09 -6.4762609e-09 -1.8743199e-08 -1.0538769e-09 -439.21482 0 1754154 -439.21482 -439.21482 -3.9236763e-09 -8.9119499e-09 -4.933428e-09 2.0743491e-09 -439.21482 0 Loop time of 0.529505 on 1 procs for 1196 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 = -439.210748245 -439.214824651 -439.214824651 Force two-norm initial, final = 1.34192 1.42465e-11 Force max component initial, final = 0.927673 1.09695e-11 Final line search alpha, max atom move = 1 1.09695e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40653 | 0.40653 | 0.40653 | 0.0 | 76.78 Neigh | 0.032792 | 0.032792 | 0.032792 | 0.0 | 6.19 Comm | 0.02234 | 0.02234 | 0.02234 | 0.0 | 4.22 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.05 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.20 Other | | 0.06652 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1754154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754154 -439.15421 -439.15421 522.4862 131.24778 708.82274 727.38809 -439.15421 0 1754200 -439.15782 -439.15782 2.396159 -6.9634652 11.539387 2.6125554 -439.15782 0 1754300 -439.158 -439.158 -0.52130086 0.15446103 0.18866905 -1.9070327 -439.158 0 1754400 -439.15801 -439.15801 1.3725068 8.8893028 -0.33127056 -4.4405118 -439.15801 0 1754500 -439.15801 -439.15801 0.12404174 0.10028806 0.12619901 0.14563816 -439.15801 0 1754600 -439.15801 -439.15801 0.0048656205 0.0047662411 0.011758664 -0.0019280431 -439.15801 0 1754616 -439.15801 -439.15801 0.023604446 0.019846036 0.027582801 0.0233845 -439.15801 0 Loop time of 0.243086 on 1 procs for 462 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 = -439.154211106 -439.158012617 -439.158012617 Force two-norm initial, final = 1.28217 5.51318e-05 Force max component initial, final = 0.895092 3.39408e-05 Final line search alpha, max atom move = 1 3.39408e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16273 | 0.16273 | 0.16273 | 0.0 | 66.94 Neigh | 0.042405 | 0.042405 | 0.042405 | 0.0 | 17.44 Comm | 0.011497 | 0.011497 | 0.011497 | 0.0 | 4.73 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.04 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.18 Other | | 0.02593 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 174 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 : 1754616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754616 -439.09891 -439.09891 400.77204 4.2583009 594.15511 603.90272 -439.09891 0 1754700 -439.10155 -439.10155 -29.607646 17.31422 -64.651384 -41.485775 -439.10155 0 1754800 -439.10163 -439.10163 7.2113293 9.453939 4.4251333 7.7549156 -439.10163 0 1754900 -439.10163 -439.10163 -0.066431898 -0.0079555334 -0.0026288354 -0.18871132 -439.10163 0 1755000 -439.10163 -439.10163 -0.18386605 -0.070574863 -0.35208615 -0.12893715 -439.10163 0 1755100 -439.10163 -439.10163 0.096857891 0.062271718 0.20758108 0.020720874 -439.10163 0 1755200 -439.10163 -439.10163 0.037784299 0.031076601 0.085676715 -0.003400419 -439.10163 0 1755274 -439.10163 -439.10163 0.013496692 0.023824945 -0.033958825 0.050623956 -439.10163 0 Loop time of 0.334214 on 1 procs for 658 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 = -439.098911988 -439.101632371 -439.101632371 Force two-norm initial, final = 1.05992 0.000100686 Force max component initial, final = 0.743373 6.23202e-05 Final line search alpha, max atom move = 1 6.23202e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24209 | 0.24209 | 0.24209 | 0.0 | 72.44 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 10.80 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 4.41 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.19 Other | | 0.04056 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 132 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 : 1755274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755274 -439.0551 -439.0551 226.27951 -120.01781 388.57542 410.28091 -439.0551 0 1755300 -439.05629 -439.05629 -29.323172 -124.65806 11.517012 25.171534 -439.05629 0 1755400 -439.05641 -439.05641 -4.8909562 -5.5848462 0.6528193 -9.7408417 -439.05641 0 1755500 -439.05642 -439.05642 0.34078916 -0.32619326 0.26009155 1.0884692 -439.05642 0 1755600 -439.05642 -439.05642 0.13946788 0.1723698 -0.72383793 0.96987178 -439.05642 0 1755700 -439.05642 -439.05642 -0.012743366 -0.0081195888 -0.0075851202 -0.02252539 -439.05642 0 1755719 -439.05642 -439.05642 -0.0058240453 -0.0062128658 0.011658922 -0.022918192 -439.05642 0 Loop time of 0.243475 on 1 procs for 445 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 = -439.055095289 -439.05642335 -439.05642335 Force two-norm initial, final = 0.722311 3.56902e-05 Force max component initial, final = 0.505174 2.82187e-05 Final line search alpha, max atom move = 1 2.82187e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1674 | 0.1674 | 0.1674 | 0.0 | 68.75 Neigh | 0.036711 | 0.036711 | 0.036711 | 0.0 | 15.08 Comm | 0.011116 | 0.011116 | 0.011116 | 0.0 | 4.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.18 Other | | 0.02773 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1755719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755719 -439.02673 -439.02673 75.149367 -166.75599 163.76474 228.43935 -439.02673 0 1755800 -439.02706 -439.02706 3.9770399 4.330594 4.0500706 3.5504549 -439.02706 0 1755900 -439.02707 -439.02707 2.8481313 9.6925149 0.70493912 -1.85306 -439.02707 0 1756000 -439.02708 -439.02708 2.6565706 3.3531089 2.5839698 2.0326331 -439.02708 0 1756097 -439.02708 -439.02708 -0.031451881 -0.020399414 -0.0054366634 -0.068519567 -439.02708 0 Loop time of 0.183164 on 1 procs for 378 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 = -439.026729319 -439.027075392 -439.027075392 Force two-norm initial, final = 0.406925 0.000144784 Force max component initial, final = 0.281322 8.4375e-05 Final line search alpha, max atom move = 1 8.4375e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13044 | 0.13044 | 0.13044 | 0.0 | 71.21 Neigh | 0.022869 | 0.022869 | 0.022869 | 0.0 | 12.49 Comm | 0.0082939 | 0.0082939 | 0.0082939 | 0.0 | 4.53 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.04 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.17 Other | | 0.02118 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1756097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756097 -439.01154 -439.01154 0.078340755 -131.7016 12.450381 119.48624 -439.01154 0 1756100 -439.01156 -439.01156 -12.351035 -6.436863 -15.255841 -15.360402 -439.01156 0 1756200 -439.01161 -439.01161 3.9251551 2.1166759 4.6372913 5.0214979 -439.01161 0 1756300 -439.01161 -439.01161 0.91990981 1.0036847 0.45022204 1.3058227 -439.01161 0 1756400 -439.01161 -439.01161 0.23419161 0.24566954 0.50642322 -0.04951794 -439.01161 0 1756500 -439.01161 -439.01161 -0.0089112238 -0.0062880089 -0.011271476 -0.0091741869 -439.01161 0 1756600 -439.01161 -439.01161 -0.0003440202 -0.00025162721 0.0031844164 -0.0039648498 -439.01161 0 1756700 -439.01161 -439.01161 0.00029062771 0.00039611642 -0.00044348703 0.00091925375 -439.01161 0 1756748 -439.01161 -439.01161 0.00020218829 0.00024655604 0.00025663258 0.00010337624 -439.01161 0 Loop time of 0.278177 on 1 procs for 651 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 = -439.011541202 -439.01161312 -439.01161312 Force two-norm initial, final = 0.220858 5.21674e-07 Force max component initial, final = 0.162199 3.16053e-07 Final line search alpha, max atom move = 1 3.16053e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21678 | 0.21678 | 0.21678 | 0.0 | 77.93 Neigh | 0.012026 | 0.012026 | 0.012026 | 0.0 | 4.32 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 4.27 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.05 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.20 Other | | 0.0368 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1756748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756748 -439.0071 -439.0071 3.3925288 -46.519497 -18.306519 75.003602 -439.0071 0 1756800 -439.00711 -439.00711 1.4680402 1.9828024 0.86976491 1.5515532 -439.00711 0 1756900 -439.00711 -439.00711 0.068167699 -0.056469231 -0.1980294 0.45900173 -439.00711 0 1757000 -439.00711 -439.00711 0.035357605 -0.0039782569 -0.050853521 0.16090459 -439.00711 0 1757100 -439.00711 -439.00711 0.0012543708 0.01915458 -0.0058899601 -0.0095015073 -439.00711 0 1757200 -439.00711 -439.00711 0.0048758228 0.0029570267 0.0067673556 0.0049030861 -439.00711 0 1757300 -439.00711 -439.00711 -2.3643255e-06 -2.2978737e-05 -1.204006e-05 2.792582e-05 -439.00711 0 1757400 -439.00711 -439.00711 2.0764472e-08 -5.6543149e-09 2.1786799e-08 4.6160931e-08 -439.00711 0 1757500 -439.00711 -439.00711 -7.9719563e-09 1.1804735e-08 -1.6437691e-08 -1.9282913e-08 -439.00711 0 1757582 -439.00711 -439.00711 -1.0554861e-09 -1.2045291e-09 -2.1148548e-09 1.5292559e-10 -439.00711 0 Loop time of 0.378595 on 1 procs for 834 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 = -439.007096662 -439.007113427 -439.007113427 Force two-norm initial, final = 0.111406 3.31374e-12 Force max component initial, final = 0.092372 2.60465e-12 Final line search alpha, max atom move = 1 2.60465e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31348 | 0.31348 | 0.31348 | 0.0 | 82.80 Neigh | 0.0041833 | 0.0041833 | 0.0041833 | 0.0 | 1.10 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 3.62 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.04 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.18 Other | | 0.04639 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1757582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757582 -439.01263 -439.01263 53.103005 70.055578 24.544153 64.709283 -439.01263 0 1757600 -439.01264 -439.01264 -2.546253 -3.0636263 -1.3052708 -3.2698618 -439.01264 0 1757700 -439.01264 -439.01264 -0.041292878 0.93378815 -0.88139418 -0.17627261 -439.01264 0 1757760 -439.01264 -439.01264 -0.0025409522 0.00031042856 -0.0019131059 -0.0060201792 -439.01264 0 Loop time of 0.0750651 on 1 procs for 178 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 = -439.012631792 -439.012644777 -439.012644777 Force two-norm initial, final = 0.121612 4.05206e-05 Force max component initial, final = 0.0862781 1.49135e-05 Final line search alpha, max atom move = 1 1.49135e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058149 | 0.058149 | 0.058149 | 0.0 | 77.47 Neigh | 0.0043902 | 0.0043902 | 0.0043902 | 0.0 | 5.85 Comm | 0.0030656 | 0.0030656 | 0.0030656 | 0.0 | 4.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Modify | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.19 Other | | 0.009287 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1757760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757760 -439.02937 -439.02937 47.208197 151.4451 -17.115801 7.2952948 -439.02937 0 1757800 -439.0294 -439.0294 -0.94423902 1.5205575 -3.722881 -0.63039357 -439.0294 0 1757900 -439.0294 -439.0294 2.3798915 1.2751572 2.6698282 3.1946891 -439.0294 0 1758000 -439.0294 -439.0294 0.0093402095 -0.48766165 0.25405006 0.26163221 -439.0294 0 1758100 -439.0294 -439.0294 -0.00033418213 -4.3557248e-05 -0.0023934288 0.0014344397 -439.0294 0 1758154 -439.0294 -439.0294 0.00014747627 0.0012994577 -0.0025950229 0.001737994 -439.0294 0 Loop time of 0.171333 on 1 procs for 394 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 = -439.029369283 -439.029403127 -439.029403127 Force two-norm initial, final = 0.188679 4.71268e-06 Force max component initial, final = 0.18652 3.19638e-06 Final line search alpha, max atom move = 1 3.19638e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13603 | 0.13603 | 0.13603 | 0.0 | 79.39 Neigh | 0.0065186 | 0.0065186 | 0.0065186 | 0.0 | 3.80 Comm | 0.0069211 | 0.0069211 | 0.0069211 | 0.0 | 4.04 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.05 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.17 Other | | 0.02149 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1758154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758154 -439.05995 -439.05995 -54.619958 154.31527 -186.57762 -131.59753 -439.05995 0 1758200 -439.06022 -439.06022 -16.205922 -26.735583 2.7841804 -24.666365 -439.06022 0 1758300 -439.06023 -439.06023 -6.0314916 -5.4520759 -6.005355 -6.6370439 -439.06023 0 1758400 -439.06023 -439.06023 -0.22416955 0.44118639 0.18563548 -1.2993305 -439.06023 0 1758496 -439.06023 -439.06023 0.00085675723 0.0053217753 -0.0028408593 8.9355731e-05 -439.06023 0 Loop time of 0.164284 on 1 procs for 342 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.059948738 -439.060229135 -439.060229135 Force two-norm initial, final = 0.344278 2.24647e-05 Force max component initial, final = 0.229794 6.55275e-06 Final line search alpha, max atom move = 1 6.55275e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12053 | 0.12053 | 0.12053 | 0.0 | 73.37 Neigh | 0.017111 | 0.017111 | 0.017111 | 0.0 | 10.42 Comm | 0.0070615 | 0.0070615 | 0.0070615 | 0.0 | 4.30 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.19 Other | | 0.01921 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 66 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 : 1758496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758496 -439.10427 -439.10427 -237.94019 53.509427 -428.94681 -338.38318 -439.10427 0 1758500 -439.10444 -439.10444 83.157806 117.48052 89.337475 42.65542 -439.10444 0 1758600 -439.10547 -439.10547 -1.9098525 -2.3791381 -1.9899496 -1.3604697 -439.10547 0 1758700 -439.10548 -439.10548 -0.80976151 -1.680769 -0.26253055 -0.48598496 -439.10548 0 1758800 -439.10548 -439.10548 -0.033426125 -0.020382376 -0.047901692 -0.031994307 -439.10548 0 1758900 -439.10548 -439.10548 -0.003202178 0.0050400723 -0.0059955262 -0.00865108 -439.10548 0 1758940 -439.10548 -439.10548 -0.0077838569 -0.0032794629 -0.0088646621 -0.011207446 -439.10548 0 Loop time of 0.204918 on 1 procs for 444 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 = -439.104272156 -439.105479399 -439.105479399 Force two-norm initial, final = 0.687844 1.81321e-05 Force max component initial, final = 0.528275 1.38013e-05 Final line search alpha, max atom move = 1 1.38013e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15582 | 0.15582 | 0.15582 | 0.0 | 76.04 Neigh | 0.014694 | 0.014694 | 0.014694 | 0.0 | 7.17 Comm | 0.0090353 | 0.0090353 | 0.0090353 | 0.0 | 4.41 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.18 Other | | 0.02491 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 63 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 : 1758940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758940 -439.15596 -439.15596 -434.29845 -119.36809 -643.88549 -539.64177 -439.15596 0 1759000 -439.1584 -439.1584 11.755452 -10.898286 35.157148 11.007494 -439.1584 0 1759100 -439.15844 -439.15844 -3.3213491 0.0082498953 -3.0501447 -6.9221523 -439.15844 0 1759200 -439.15844 -439.15844 0.59476212 0.49311 0.14115967 1.1500167 -439.15844 0 1759300 -439.15844 -439.15844 -0.33194885 -0.66365545 -0.25940788 -0.072783232 -439.15844 0 1759400 -439.15844 -439.15844 -0.0090535379 -0.014962718 0.036719872 -0.048917768 -439.15844 0 1759500 -439.15844 -439.15844 0.025524053 0.023974446 0.027217115 0.025380599 -439.15844 0 1759600 -439.15844 -439.15844 -3.8282307e-06 -2.2403833e-05 -0.00010363767 0.00011455681 -439.15844 0 1759700 -439.15844 -439.15844 4.644928e-07 -1.5803889e-07 -1.5016987e-07 1.7016871e-06 -439.15844 0 1759800 -439.15844 -439.15844 2.7904948e-08 -2.7051966e-08 -4.8571952e-08 1.5933876e-07 -439.15844 0 1759900 -439.15844 -439.15844 1.8502402e-08 3.0587012e-08 8.7831671e-09 1.6137027e-08 -439.15844 0 1760000 -439.15844 -439.15844 -9.7499243e-08 -7.4504031e-08 -1.2143912e-07 -9.6554576e-08 -439.15844 0 1760100 -439.15844 -439.15844 -8.3745557e-10 -3.3543611e-09 -1.0947059e-09 1.9367002e-09 -439.15844 0 1760179 -439.15844 -439.15844 -2.7340856e-09 -2.1019646e-09 -1.1356173e-10 -5.9867305e-09 -439.15844 0 Loop time of 0.571134 on 1 procs for 1239 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 = -439.155959966 -439.158441265 -439.158441265 Force two-norm initial, final = 1.06165 8.19083e-12 Force max component initial, final = 0.792856 7.37028e-12 Final line search alpha, max atom move = 1 7.37028e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44992 | 0.44992 | 0.44992 | 0.0 | 78.78 Neigh | 0.028929 | 0.028929 | 0.028929 | 0.0 | 5.07 Comm | 0.022632 | 0.022632 | 0.022632 | 0.0 | 3.96 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.04 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.19 Other | | 0.06829 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 116 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 : 1760179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760179 -439.20515 -439.20515 -511.92864 -207.11648 -710.31077 -618.35868 -439.20515 0 1760200 -439.20791 -439.20791 -90.371078 -58.0463 82.757912 -295.82485 -439.20791 0 1760300 -439.20821 -439.20821 -4.5767227 -2.5052411 -12.89117 1.6662434 -439.20821 0 1760400 -439.20822 -439.20822 -0.16847518 -0.49603658 -0.026965276 0.017576329 -439.20822 0 1760500 -439.20822 -439.20822 -0.342779 -0.41545363 -0.45280932 -0.16007406 -439.20822 0 1760600 -439.20822 -439.20822 -0.011070236 0.01709935 0.0012411921 -0.051551249 -439.20822 0 1760700 -439.20822 -439.20822 -0.077685119 -0.081172743 -0.11076061 -0.041122005 -439.20822 0 1760800 -439.20822 -439.20822 -0.01909223 -0.0070133933 -0.021106049 -0.029157247 -439.20822 0 1760900 -439.20822 -439.20822 -0.0005004096 -0.0012041702 -0.0018109769 0.0015139183 -439.20822 0 1761000 -439.20822 -439.20822 -1.8620283e-07 -3.0450526e-06 -1.7308844e-06 4.2173285e-06 -439.20822 0 1761100 -439.20822 -439.20822 -6.7788051e-10 -5.6778268e-09 -2.6433112e-09 6.2874964e-09 -439.20822 0 1761118 -439.20822 -439.20822 -5.3766098e-09 1.3348021e-09 2.7702709e-10 -1.7741659e-08 -439.20822 0 Loop time of 0.461399 on 1 procs for 939 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.205145264 -439.208215944 -439.208215944 Force two-norm initial, final = 1.20604 2.20792e-11 Force max component initial, final = 0.874417 2.18352e-11 Final line search alpha, max atom move = 1 2.18352e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35473 | 0.35473 | 0.35473 | 0.0 | 76.88 Neigh | 0.020348 | 0.020348 | 0.020348 | 0.0 | 4.41 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 3.74 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.05 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.18 Other | | 0.06802 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 76 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 : 1761118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761118 -439.24352 -439.24352 -488.32768 -189.08932 -678.05116 -597.84256 -439.24352 0 1761200 -439.24637 -439.24637 -3.507587 -3.9994483 -2.8988199 -3.6244926 -439.24637 0 1761300 -439.24641 -439.24641 -1.9095658 0.44290435 -4.3944244 -1.7771774 -439.24641 0 1761400 -439.24641 -439.24641 -1.7313959 -4.5395699 0.18177311 -0.83639078 -439.24641 0 1761500 -439.24641 -439.24641 -0.026490395 -0.017385073 -0.017011162 -0.045074949 -439.24641 0 1761600 -439.24641 -439.24641 -0.0066902871 -0.011958349 0.00069879924 -0.0088113112 -439.24641 0 1761700 -439.24641 -439.24641 -0.030671148 -0.025534714 -0.018654102 -0.047824629 -439.24641 0 1761800 -439.24641 -439.24641 -0.0010045577 -0.001649593 0.0010309174 -0.0023949974 -439.24641 0 1761900 -439.24641 -439.24641 8.1424366e-07 -1.2775929e-07 -3.516742e-06 6.0872322e-06 -439.24641 0 1762000 -439.24641 -439.24641 -7.9092945e-08 1.9140896e-09 -6.7705443e-08 -1.7148748e-07 -439.24641 0 1762100 -439.24641 -439.24641 -2.4887974e-08 -1.3359812e-08 -1.551154e-08 -4.579257e-08 -439.24641 0 1762200 -439.24641 -439.24641 -4.2452985e-09 -2.7982972e-09 -1.0468941e-08 5.3134275e-10 -439.24641 0 1762300 -439.24641 -439.24641 -6.8206939e-09 -9.499896e-09 -1.1212337e-08 2.501512e-10 -439.24641 0 1762400 -439.24641 -439.24641 -1.4841566e-09 -5.2256195e-10 -5.9108277e-11 -3.8707995e-09 -439.24641 0 1762410 -439.24641 -439.24641 -6.534468e-10 -7.559887e-10 -7.1442052e-10 -4.8993117e-10 -439.24641 0 Loop time of 0.574275 on 1 procs for 1292 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 = -439.243519928 -439.246408157 -439.246408157 Force two-norm initial, final = 1.15523 1.63716e-12 Force max component initial, final = 0.834461 9.29952e-13 Final line search alpha, max atom move = 1 9.29952e-13 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44628 | 0.44628 | 0.44628 | 0.0 | 77.71 Neigh | 0.033015 | 0.033015 | 0.033015 | 0.0 | 5.75 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 4.10 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.04 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.19 Other | | 0.07009 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1762410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762410 -439.2667 -439.2667 -374.19446 -39.762788 -595.24501 -487.57559 -439.2667 0 1762500 -439.26873 -439.26873 -13.289215 -10.848122 -11.738882 -17.28064 -439.26873 0 1762600 -439.26874 -439.26874 -2.1440164 -4.6379599 2.4911552 -4.2852446 -439.26874 0 1762700 -439.26874 -439.26874 0.39184359 0.25420673 0.22866404 0.69266001 -439.26874 0 1762800 -439.26874 -439.26874 -4.8094707e-05 -0.0013764897 -0.00088528173 0.0021174873 -439.26874 0 1762900 -439.26874 -439.26874 -1.5119417e-06 -1.5648283e-06 -1.3932924e-06 -1.5777045e-06 -439.26874 0 1762910 -439.26874 -439.26874 -1.3173348e-07 -4.7193276e-07 7.5889378e-07 -6.8216147e-07 -439.26874 0 Loop time of 0.271705 on 1 procs for 500 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 = -439.266696214 -439.268742011 -439.268742011 Force two-norm initial, final = 0.963149 1.51819e-09 Force max component initial, final = 0.732357 9.3391e-10 Final line search alpha, max atom move = 1 9.3391e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21284 | 0.21284 | 0.21284 | 0.0 | 78.33 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 8.04 Comm | 0.0098116 | 0.0098116 | 0.0098116 | 0.0 | 3.61 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.04 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.16 Other | | 0.0267 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 93 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 : 1762910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762910 -439.2703 -439.2703 -164.53202 265.17488 -484.09609 -274.67485 -439.2703 0 1763000 -439.27128 -439.27128 -5.1203698 -6.494369 -5.0223468 -3.8443936 -439.27128 0 1763100 -439.27129 -439.27129 0.13822852 0.73214291 -0.22798285 -0.089474506 -439.27129 0 1763200 -439.27129 -439.27129 0.10947982 0.072287856 0.31096424 -0.054812639 -439.27129 0 1763300 -439.27129 -439.27129 -0.0010583182 0.0023155834 0.0034011812 -0.0088917193 -439.27129 0 1763400 -439.27129 -439.27129 -0.00010692697 -0.00012409838 -0.00012535502 -7.1327516e-05 -439.27129 0 1763500 -439.27129 -439.27129 1.1599231e-07 -1.730386e-07 -1.3200277e-07 6.530183e-07 -439.27129 0 1763600 -439.27129 -439.27129 2.3684228e-09 7.2472327e-10 1.637956e-08 -9.9990149e-09 -439.27129 0 1763651 -439.27129 -439.27129 -3.5544959e-09 -1.8171194e-09 -1.0398196e-08 1.5518273e-09 -439.27129 0 Loop time of 0.344763 on 1 procs for 741 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 = -439.270303018 -439.271290616 -439.271290616 Force two-norm initial, final = 0.765815 1.38933e-11 Force max component initial, final = 0.595486 1.2796e-11 Final line search alpha, max atom move = 1 1.2796e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2739 | 0.2739 | 0.2739 | 0.0 | 79.45 Neigh | 0.014246 | 0.014246 | 0.014246 | 0.0 | 4.13 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 3.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.19 Other | | 0.04238 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 63 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 : 1763651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763651 -439.24899 -439.24899 191.55832 749.79323 -337.22183 162.10355 -439.24899 0 1763700 -439.25051 -439.25051 0.54091873 -0.077369913 -0.75378247 2.4539086 -439.25051 0 1763800 -439.25054 -439.25054 -0.9615154 -1.2806496 -1.1933538 -0.41054281 -439.25054 0 1763900 -439.25054 -439.25054 -4.3900205 -5.0663896 -1.094022 -7.0096499 -439.25054 0 1764000 -439.25054 -439.25054 -0.0037126216 0.018965503 -0.016317247 -0.01378612 -439.25054 0 1764100 -439.25054 -439.25054 -8.2200877e-05 -0.0014914267 0.00094941355 0.00029541052 -439.25054 0 1764200 -439.25054 -439.25054 4.1456435e-07 -2.6717328e-05 -8.7546212e-06 3.6715643e-05 -439.25054 0 1764300 -439.25054 -439.25054 -1.7207783e-08 -3.0932819e-08 -1.4873323e-06 1.4666418e-06 -439.25054 0 1764400 -439.25054 -439.25054 3.8914602e-08 6.6543479e-08 1.5646281e-07 -1.0626248e-07 -439.25054 0 1764435 -439.25054 -439.25054 -2.546822e-08 -2.616808e-08 -5.3496415e-08 3.2598351e-09 -439.25054 0 Loop time of 0.378826 on 1 procs for 784 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 = -439.24899176 -439.250544333 -439.250544333 Force two-norm initial, final = 1.03904 1.11017e-10 Force max component initial, final = 0.922238 6.58471e-11 Final line search alpha, max atom move = 1 6.58471e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29037 | 0.29037 | 0.29037 | 0.0 | 76.65 Neigh | 0.026755 | 0.026755 | 0.026755 | 0.0 | 7.06 Comm | 0.015689 | 0.015689 | 0.015689 | 0.0 | 4.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.04 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.18 Other | | 0.04517 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1764435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764435 -439.20071 -439.20071 557.72408 1194.6392 -194.42371 672.95674 -439.20071 0 1764500 -439.20556 -439.20556 27.309114 46.056768 -45.756364 81.626939 -439.20556 0 1764600 -439.20563 -439.20563 -1.0225466 -0.94144546 -0.54720041 -1.5789938 -439.20563 0 1764700 -439.20564 -439.20564 -2.9137607 -2.2816587 -4.3720732 -2.0875503 -439.20564 0 1764800 -439.20565 -439.20565 0.19941645 0.19603672 0.1930739 0.20913874 -439.20565 0 1764900 -439.20565 -439.20565 -0.020669791 -0.021538867 -0.01978572 -0.020684785 -439.20565 0 1765000 -439.20565 -439.20565 -0.00055153796 -0.0004619224 -0.00062868473 -0.00056400676 -439.20565 0 1765100 -439.20565 -439.20565 -3.1954546e-08 1.5626413e-07 -3.8673552e-08 -2.1345422e-07 -439.20565 0 1765200 -439.20565 -439.20565 -1.2061771e-08 -1.3139377e-08 -7.3694657e-09 -1.567647e-08 -439.20565 0 1765300 -439.20565 -439.20565 -2.8967438e-09 6.0021442e-09 -8.1324751e-09 -6.5599004e-09 -439.20565 0 1765400 -439.20565 -439.20565 -2.7263065e-10 4.9720424e-09 -1.7989305e-09 -3.9910039e-09 -439.20565 0 1765492 -439.20565 -439.20565 1.2432907e-09 9.3913991e-10 4.2572246e-10 2.3650098e-09 -439.20565 0 Loop time of 0.748381 on 1 procs for 1057 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 = -439.200712403 -439.205645042 -439.205645042 Force two-norm initial, final = 1.7235 3.38509e-12 Force max component initial, final = 1.46954 2.91009e-12 Final line search alpha, max atom move = 1 2.91009e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59746 | 0.59746 | 0.59746 | 0.0 | 79.83 Neigh | 0.03765 | 0.03765 | 0.03765 | 0.0 | 5.03 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 4.38 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.12 Other | | 0.07942 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1765492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765492 -439.13435 -439.13435 727.94124 1298.2148 -94.964582 980.57355 -439.13435 0 1765500 -439.14076 -439.14076 566.73556 440.85636 1352.7649 -93.414544 -439.14076 0 1765600 -439.14261 -439.14261 -26.273676 0.41929544 -31.66206 -47.578264 -439.14261 0 1765700 -439.14267 -439.14267 2.1907136 0.84212034 2.8857594 2.844261 -439.14267 0 1765800 -439.14268 -439.14268 -0.24730152 -0.41894257 0.085028892 -0.40799089 -439.14268 0 1765900 -439.14268 -439.14268 -0.20094711 0.12399564 -0.29566015 -0.43117681 -439.14268 0 1766000 -439.14268 -439.14268 -0.015815702 -0.00090300453 -0.027784247 -0.018759856 -439.14268 0 1766009 -439.14268 -439.14268 0.017324756 0.042657533 0.0076883792 0.0016283562 -439.14268 0 Loop time of 0.279539 on 1 procs for 517 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 = -439.134349644 -439.142679363 -439.142679363 Force two-norm initial, final = 2.03514 9.32204e-05 Force max component initial, final = 1.59743 5.24578e-05 Final line search alpha, max atom move = 1 5.24578e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19781 | 0.19781 | 0.19781 | 0.0 | 70.76 Neigh | 0.039366 | 0.039366 | 0.039366 | 0.0 | 14.08 Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 4.31 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.18 Other | | 0.02971 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 155 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 : 1766009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766009 -439.06545 -439.06545 606.59758 878.13572 -28.391439 970.04846 -439.06545 0 1766100 -439.07272 -439.07272 19.426721 34.979421 53.733334 -30.432592 -439.07272 0 1766200 -439.0728 -439.0728 -0.31024809 -2.4874861 1.8568414 -0.30009958 -439.0728 0 1766300 -439.0728 -439.0728 -1.1656228 -1.6617535 -1.5998896 -0.23522543 -439.0728 0 1766400 -439.0728 -439.0728 0.062695138 0.058360426 0.060986075 0.068738912 -439.0728 0 1766500 -439.0728 -439.0728 -0.0010675755 -0.0043361811 0.017336623 -0.016203169 -439.0728 0 1766600 -439.0728 -439.0728 -0.0002323017 0.00098871826 -0.00029507355 -0.0013905498 -439.0728 0 1766700 -439.0728 -439.0728 -0.0042690492 -0.0025385598 -0.0042629488 -0.006005639 -439.0728 0 1766800 -439.0728 -439.0728 -1.349456e-07 -4.4475175e-07 -8.4573075e-07 8.8564571e-07 -439.0728 0 1766900 -439.0728 -439.0728 -4.721989e-08 3.0775464e-08 -4.2237745e-08 -1.3019739e-07 -439.0728 0 Loop time of 0.41229 on 1 procs for 891 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 = -439.065445394 -439.072798453 -439.072798453 Force two-norm initial, final = 1.64515 1.73522e-10 Force max component initial, final = 1.19415 1.60307e-10 Final line search alpha, max atom move = 1 1.60307e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3138 | 0.3138 | 0.3138 | 0.0 | 76.11 Neigh | 0.034592 | 0.034592 | 0.034592 | 0.0 | 8.39 Comm | 0.016712 | 0.016712 | 0.016712 | 0.0 | 4.05 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.17 Other | | 0.04633 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1766900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766900 -438.98859 -438.98859 256.73405 0.82357132 27.170883 742.2077 -438.98859 0 1767000 -438.99253 -438.99253 -17.923182 -35.764856 2.7469834 -20.751673 -438.99253 0 1767100 -438.99256 -438.99256 -0.46812774 -1.2992343 -1.0236591 0.91851016 -438.99256 0 1767200 -438.99256 -438.99256 -0.56532994 -0.95404187 -1.6575013 0.91555332 -438.99256 0 1767300 -438.99256 -438.99256 0.0087361877 0.019484231 0.0068273524 -0.00010302035 -438.99256 0 1767400 -438.99256 -438.99256 -0.003004606 -0.0030617842 -0.0038889122 -0.0020631216 -438.99256 0 1767500 -438.99256 -438.99256 6.9315234e-05 5.8480779e-05 6.4680328e-05 8.4784595e-05 -438.99256 0 1767600 -438.99256 -438.99256 -8.9361568e-06 -1.1569885e-05 -7.8120183e-06 -7.4265674e-06 -438.99256 0 1767700 -438.99256 -438.99256 -2.8986411e-09 5.8613473e-09 -2.3443102e-09 -1.221296e-08 -438.99256 0 1767717 -438.99256 -438.99256 -4.947866e-09 -7.0429987e-09 -5.8464812e-09 -1.954118e-09 -438.99256 0 Loop time of 0.390029 on 1 procs for 817 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 = -438.988586959 -438.99256335 -438.99256335 Force two-norm initial, final = 0.947617 1.1646e-11 Force max component initial, final = 0.914031 8.67648e-12 Final line search alpha, max atom move = 1 8.67648e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29911 | 0.29911 | 0.29911 | 0.0 | 76.69 Neigh | 0.029278 | 0.029278 | 0.029278 | 0.0 | 7.51 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 4.02 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.19 Other | | 0.04508 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 125 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 : 1767717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767717 -438.88914 -438.88914 -54.291979 -762.38102 39.023265 560.48182 -438.88914 0 1767800 -438.89133 -438.89133 2.2294601 7.5655506 22.338243 -23.215413 -438.89133 0 1767900 -438.89137 -438.89137 -11.731876 -7.9386973 -25.393712 -1.8632197 -438.89137 0 1768000 -438.89138 -438.89138 -0.17844766 -1.5987951 -0.49659949 1.5600516 -438.89138 0 1768100 -438.89138 -438.89138 -0.016021952 0.035483293 -0.023091562 -0.060457586 -438.89138 0 1768200 -438.89138 -438.89138 0.00091995246 -0.0046400998 0.0088852797 -0.0014853225 -438.89138 0 1768300 -438.89138 -438.89138 -0.00062139997 -0.0018642759 -0.0015842667 0.0015843427 -438.89138 0 1768400 -438.89138 -438.89138 -8.1778704e-05 1.7675782e-05 0.00038556352 -0.00064857542 -438.89138 0 1768500 -438.89138 -438.89138 -5.641486e-06 -3.0098621e-06 -4.2950924e-06 -9.6195035e-06 -438.89138 0 1768600 -438.89138 -438.89138 -4.6407874e-08 -2.7606959e-08 -5.8835393e-08 -5.2781269e-08 -438.89138 0 1768639 -438.89138 -438.89138 5.5598302e-09 4.4222482e-09 4.5668064e-09 7.6904361e-09 -438.89138 0 Loop time of 0.467464 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 = -438.889143308 -438.891376506 -438.891376506 Force two-norm initial, final = 1.1778 1.46898e-11 Force max component initial, final = 0.939021 9.46736e-12 Final line search alpha, max atom move = 1 9.46736e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3551 | 0.3551 | 0.3551 | 0.0 | 75.96 Neigh | 0.035987 | 0.035987 | 0.035987 | 0.0 | 7.70 Comm | 0.019391 | 0.019391 | 0.019391 | 0.0 | 4.15 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.05 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.20 Other | | 0.0558 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 150 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 : 1768639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768639 -438.77456 -438.77456 -149.16692 -1003.7241 -2.0615007 558.28485 -438.77456 0 1768700 -438.77677 -438.77677 -11.374181 -12.965912 -5.0906305 -16.066002 -438.77677 0 1768800 -438.77682 -438.77682 23.69017 26.600112 -0.29884413 44.769243 -438.77682 0 1768900 -438.77683 -438.77683 1.3651402 2.1442448 0.91669141 1.0344843 -438.77683 0 1769000 -438.77683 -438.77683 0.00066512078 -0.0023458938 -0.017287768 0.021629024 -438.77683 0 1769100 -438.77683 -438.77683 -0.00011018635 -0.0014049896 0.0010806775 -6.2469133e-06 -438.77683 0 1769200 -438.77683 -438.77683 3.3299626e-06 6.7207474e-05 -5.5699529e-05 -1.5180565e-06 -438.77683 0 1769300 -438.77683 -438.77683 1.7703295e-09 5.1168289e-09 -3.5064514e-09 3.7006108e-09 -438.77683 0 1769332 -438.77683 -438.77683 2.866263e-09 -5.658484e-09 -7.9767738e-10 1.505495e-08 -438.77683 0 Loop time of 0.335902 on 1 procs for 693 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 = -438.774563948 -438.776828324 -438.776828324 Force two-norm initial, final = 1.42265 2.0936e-11 Force max component initial, final = 1.23623 1.85306e-11 Final line search alpha, max atom move = 1 1.85306e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24441 | 0.24441 | 0.24441 | 0.0 | 72.76 Neigh | 0.038731 | 0.038731 | 0.038731 | 0.0 | 11.53 Comm | 0.014425 | 0.014425 | 0.014425 | 0.0 | 4.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.05 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.18 Other | | 0.03759 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 142 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 : 1769332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769332 -438.66516 -438.66516 -80.390164 -872.95309 -17.967459 649.75006 -438.66516 0 1769400 -438.66765 -438.66765 22.911256 29.160425 29.136145 10.437198 -438.66765 0 1769500 -438.66772 -438.66772 11.22698 8.4255302 9.3165737 15.938837 -438.66772 0 1769600 -438.66774 -438.66774 -0.35554911 -0.18942445 -0.55069627 -0.32652661 -438.66774 0 1769700 -438.66774 -438.66774 -0.059707612 -0.15605442 0.26354957 -0.28661799 -438.66774 0 1769800 -438.66774 -438.66774 -0.050533738 -0.14667356 -0.068359309 0.063431654 -438.66774 0 1769900 -438.66774 -438.66774 -0.048800898 -0.056592521 -0.070283213 -0.019526958 -438.66774 0 1770000 -438.66774 -438.66774 -0.016066231 0.025704132 -0.052245042 -0.021657784 -438.66774 0 1770100 -438.66774 -438.66774 -0.0006544609 -0.0013409445 -0.00076812963 0.00014569148 -438.66774 0 1770200 -438.66774 -438.66774 -3.4449685e-05 1.035746e-05 0.00019358126 -0.00030728778 -438.66774 0 1770300 -438.66774 -438.66774 -9.1117756e-08 -2.6485825e-07 -1.0572417e-07 9.7229151e-08 -438.66774 0 1770400 -438.66774 -438.66774 -2.2629273e-08 -3.9423885e-08 1.4086606e-07 -1.6933e-07 -438.66774 0 1770500 -438.66774 -438.66774 1.6080654e-09 -1.5734675e-09 3.3476319e-09 3.0500319e-09 -438.66774 0 1770591 -438.66774 -438.66774 -2.0179451e-10 3.1051071e-11 1.656962e-10 -8.0213081e-10 -438.66774 0 Loop time of 0.575938 on 1 procs for 1259 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 = -438.665157529 -438.667737301 -438.667737301 Force two-norm initial, final = 1.35209 1.81527e-12 Force max component initial, final = 1.07508 9.87292e-13 Final line search alpha, max atom move = 1 9.87292e-13 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44699 | 0.44699 | 0.44699 | 0.0 | 77.61 Neigh | 0.035953 | 0.035953 | 0.035953 | 0.0 | 6.24 Comm | 0.023142 | 0.023142 | 0.023142 | 0.0 | 4.02 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.05 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.19 Other | | 0.06851 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 151 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 : 1770591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770591 -438.57159 -438.57159 62.713899 -585.9851 9.2288817 764.89791 -438.57159 0 1770600 -438.5739 -438.5739 -75.600189 -43.663059 -91.947333 -91.190173 -438.5739 0 1770700 -438.5745 -438.5745 -0.6406191 21.887376 -27.65102 3.8417867 -438.5745 0 1770800 -438.57457 -438.57457 -1.6765902 -1.7256584 -2.1880141 -1.1160981 -438.57457 0 1770900 -438.57458 -438.57458 -1.2102476 -1.1156137 -1.8801286 -0.63500063 -438.57458 0 1771000 -438.57458 -438.57458 0.060802945 0.095129571 0.24826481 -0.16098554 -438.57458 0 1771100 -438.57458 -438.57458 0.031903103 0.044253271 0.081052658 -0.029596619 -438.57458 0 1771200 -438.57458 -438.57458 0.19878327 0.21472318 0.12838658 0.25324005 -438.57458 0 1771300 -438.57458 -438.57458 0.14169323 0.19918787 0.021523085 0.20436872 -438.57458 0 1771400 -438.57458 -438.57458 0.0030789888 0.023065925 -0.0093958186 -0.0044331405 -438.57458 0 1771500 -438.57458 -438.57458 -0.00061967307 0.0059163948 -0.0087623326 0.00098691865 -438.57458 0 1771600 -438.57458 -438.57458 0.00053591213 0.00081594339 0.001460792 -0.00066899898 -438.57458 0 1771700 -438.57458 -438.57458 2.2854508e-05 1.888088e-05 2.6058993e-05 2.362365e-05 -438.57458 0 1771800 -438.57458 -438.57458 3.8043424e-08 8.3791276e-09 3.2234611e-08 7.3516534e-08 -438.57458 0 1771880 -438.57458 -438.57458 2.2452678e-08 1.9112827e-08 2.2840463e-08 2.5404745e-08 -438.57458 0 Loop time of 0.663019 on 1 procs for 1289 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 = -438.571593004 -438.57457615 -438.57457615 Force two-norm initial, final = 1.20517 4.82806e-11 Force max component initial, final = 0.941976 3.12729e-11 Final line search alpha, max atom move = 1 3.12729e-11 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50843 | 0.50843 | 0.50843 | 0.0 | 76.68 Neigh | 0.047904 | 0.047904 | 0.047904 | 0.0 | 7.23 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 4.01 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.04 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.18 Other | | 0.07868 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1771880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771880 -438.49664 -438.49664 148.99571 -374.56641 33.872418 787.68113 -438.49664 0 1771900 -438.49911 -438.49911 -23.418915 -33.683621 -44.530283 7.9571585 -438.49911 0 1772000 -438.49954 -438.49954 5.8662976 11.927471 11.441735 -5.7703136 -438.49954 0 1772100 -438.49957 -438.49957 2.6855416 3.5560448 -8.1808028 12.681383 -438.49957 0 1772200 -438.49957 -438.49957 0.0839504 -0.016676336 -0.023905191 0.29243273 -438.49957 0 1772300 -438.49957 -438.49957 -0.0043625857 -0.0008933384 0.00013531143 -0.01232973 -438.49957 0 1772400 -438.49957 -438.49957 0.00024340164 0.00036332043 7.0216706e-05 0.0002966678 -438.49957 0 1772500 -438.49957 -438.49957 4.8714724e-05 4.5718195e-05 7.7328459e-05 2.3097519e-05 -438.49957 0 1772600 -438.49957 -438.49957 -1.0338063e-06 -1.5572879e-06 -5.7541693e-07 -9.6871397e-07 -438.49957 0 1772700 -438.49957 -438.49957 1.2828304e-08 -3.9997973e-08 5.3396362e-09 7.314325e-08 -438.49957 0 1772727 -438.49957 -438.49957 -2.0634647e-07 -1.9210881e-07 -2.0546072e-07 -2.2146986e-07 -438.49957 0 Loop time of 0.438682 on 1 procs for 847 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 = -438.496637375 -438.499566896 -438.499566896 Force two-norm initial, final = 1.09714 4.41689e-10 Force max component initial, final = 0.970094 2.72677e-10 Final line search alpha, max atom move = 1 2.72677e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32471 | 0.32471 | 0.32471 | 0.0 | 74.02 Neigh | 0.045525 | 0.045525 | 0.045525 | 0.0 | 10.38 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 4.22 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.18 Other | | 0.04896 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8662 ave 8662 max 8662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8662 Ave neighs/atom = 74.6724 Neighbor list builds = 155 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 : 1772727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772727 -438.43919 -438.43919 194.25499 -222.31465 49.885931 755.19368 -438.43919 0 1772800 -438.44172 -438.44172 -13.281001 -18.009285 -27.153191 5.3194721 -438.44172 0 1772900 -438.44177 -438.44177 -1.1030964 -2.1492516 -0.47499479 -0.68504295 -438.44177 0 1773000 -438.44178 -438.44178 -1.5593948 -2.9453179 -0.31692332 -1.4159433 -438.44178 0 1773100 -438.44178 -438.44178 -0.047929466 0.062889992 -0.18762143 -0.019056965 -438.44178 0 1773200 -438.44178 -438.44178 -0.0026316198 0.0073260121 -0.01386882 -0.0013520513 -438.44178 0 1773300 -438.44178 -438.44178 -0.033516979 -0.024414506 -0.031993495 -0.044142937 -438.44178 0 1773400 -438.44178 -438.44178 -0.010338584 -0.023710747 -0.020019262 0.012714256 -438.44178 0 1773500 -438.44178 -438.44178 0.00060845419 0.0081941692 -0.0046135236 -0.001755283 -438.44178 0 1773600 -438.44178 -438.44178 7.3745693e-10 -1.0688763e-06 8.6816876e-07 2.0291988e-07 -438.44178 0 1773700 -438.44178 -438.44178 -2.9270485e-09 -1.2809928e-08 2.5150265e-08 -2.1121483e-08 -438.44178 0 1773754 -438.44178 -438.44178 -6.2664267e-09 -1.2031672e-08 -2.3942486e-09 -4.3733594e-09 -438.44178 0 Loop time of 0.496207 on 1 procs for 1027 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 = -438.439185978 -438.441776639 -438.441776639 Force two-norm initial, final = 0.99461 1.83509e-11 Force max component initial, final = 0.930188 1.48258e-11 Final line search alpha, max atom move = 1 1.48258e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38619 | 0.38619 | 0.38619 | 0.0 | 77.83 Neigh | 0.031468 | 0.031468 | 0.031468 | 0.0 | 6.34 Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 3.97 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.04 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.19 Other | | 0.0577 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1773754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773754 -438.39755 -438.39755 201.56172 -113.26813 53.04192 664.91138 -438.39755 0 1773800 -438.39942 -438.39942 -25.585854 -21.638311 -9.7833143 -45.335937 -438.39942 0 1773900 -438.39952 -438.39952 -6.5558116 -12.641271 1.0292706 -8.0554344 -438.39952 0 1774000 -438.39953 -438.39953 -0.076048177 -0.17784208 0.16356735 -0.2138698 -438.39953 0 1774100 -438.39953 -438.39953 0.069196303 1.0091642 0.86223702 -1.6638123 -438.39953 0 1774200 -438.39953 -438.39953 -0.20304963 -0.32013614 -0.36501608 0.076003313 -438.39953 0 1774231 -438.39953 -438.39953 0.019876116 0.010796296 0.054544242 -0.0057121882 -438.39953 0 Loop time of 0.249496 on 1 procs for 477 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 = -438.397545532 -438.399531503 -438.399531503 Force two-norm initial, final = 0.854789 0.000103903 Force max component initial, final = 0.819096 6.71987e-05 Final line search alpha, max atom move = 1 6.71987e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17448 | 0.17448 | 0.17448 | 0.0 | 69.93 Neigh | 0.038054 | 0.038054 | 0.038054 | 0.0 | 15.25 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 4.31 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.16 Other | | 0.02571 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1774231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774231 -438.36958 -438.36958 169.11901 -54.80345 44.82955 517.33092 -438.36958 0 1774300 -438.37077 -438.37077 2.9483437 -0.19079772 6.7102434 2.3255853 -438.37077 0 1774400 -438.37079 -438.37079 -2.4579873 -3.3456628 -5.1789139 1.1506149 -438.37079 0 1774500 -438.37079 -438.37079 0.035022618 -0.076413014 -0.14870795 0.33018881 -438.37079 0 1774600 -438.37079 -438.37079 0.10359507 -0.043148117 0.40181206 -0.047878741 -438.37079 0 1774700 -438.37079 -438.37079 -0.029163463 -0.033248861 -0.024902704 -0.029338823 -438.37079 0 1774800 -438.37079 -438.37079 -0.005390457 -0.019406078 0.0081142084 -0.0048795008 -438.37079 0 1774900 -438.37079 -438.37079 -0.0024017308 -0.0053906896 -0.0040962941 0.0022817913 -438.37079 0 1775000 -438.37079 -438.37079 -5.5509938e-05 0.0036049587 -0.010043159 0.0062716701 -438.37079 0 1775100 -438.37079 -438.37079 2.5042546e-05 2.7665481e-05 2.7273182e-05 2.0188975e-05 -438.37079 0 1775130 -438.37079 -438.37079 -1.2012862e-06 -5.7529673e-06 -1.2933603e-05 1.5082712e-05 -438.37079 0 Loop time of 0.411722 on 1 procs for 899 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 = -438.369584004 -438.370792766 -438.370792766 Force two-norm initial, final = 0.660464 2.56372e-08 Force max component initial, final = 0.637378 1.85811e-08 Final line search alpha, max atom move = 1 1.85811e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31987 | 0.31987 | 0.31987 | 0.0 | 77.69 Neigh | 0.027285 | 0.027285 | 0.027285 | 0.0 | 6.63 Comm | 0.016389 | 0.016389 | 0.016389 | 0.0 | 3.98 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.18 Other | | 0.04725 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 110 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 : 1775130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775130 -438.35297 -438.35297 119.75443 -21.473555 32.942963 347.79388 -438.35297 0 1775200 -438.35352 -438.35352 51.25355 82.298388 41.525209 29.937054 -438.35352 0 1775300 -438.35354 -438.35354 -1.4067137 4.9836 -2.6849586 -6.5187824 -438.35354 0 1775400 -438.35354 -438.35354 0.26434173 0.30430535 0.31770398 0.17101588 -438.35354 0 1775500 -438.35354 -438.35354 0.30871913 0.29294681 0.26169967 0.3715109 -438.35354 0 1775600 -438.35354 -438.35354 -0.0024597121 -0.0040451497 -0.0092252501 0.0058912636 -438.35354 0 1775700 -438.35354 -438.35354 -7.0865215e-06 -0.00053944962 0.0001506002 0.00036758985 -438.35354 0 1775759 -438.35354 -438.35354 3.2241952e-08 8.3590869e-07 -1.5530425e-06 8.1385968e-07 -438.35354 0 Loop time of 0.310611 on 1 procs for 629 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 = -438.35297417 -438.353536289 -438.353536289 Force two-norm initial, final = 0.443281 4.16827e-09 Force max component initial, final = 0.428547 1.91376e-09 Final line search alpha, max atom move = 1 1.91376e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23971 | 0.23971 | 0.23971 | 0.0 | 77.17 Neigh | 0.021501 | 0.021501 | 0.021501 | 0.0 | 6.92 Comm | 0.012508 | 0.012508 | 0.012508 | 0.0 | 4.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.21 Other | | 0.0361 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1775759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775759 -438.34576 -438.34576 62.979104 -0.98517572 18.574674 171.34781 -438.34576 0 1775800 -438.34592 -438.34592 -2.6523109 -2.0864737 -1.7546083 -4.1158508 -438.34592 0 1775900 -438.34593 -438.34593 -0.1891875 2.1989104 -1.0504985 -1.7159744 -438.34593 0 1776000 -438.34593 -438.34593 0.94227545 2.2960966 -0.4807552 1.0114849 -438.34593 0 1776100 -438.34593 -438.34593 0.2747063 0.276934 0.02016177 0.52702314 -438.34593 0 1776200 -438.34593 -438.34593 0.0053869913 -0.0075260286 0.0096010306 0.014085972 -438.34593 0 1776300 -438.34593 -438.34593 -1.3345702e-05 -0.00081246934 -0.0005770024 0.0013494346 -438.34593 0 1776400 -438.34593 -438.34593 -6.9892748e-07 -5.0556733e-08 4.607923e-06 -6.6541487e-06 -438.34593 0 1776476 -438.34593 -438.34593 5.8647835e-07 8.3122026e-07 6.7900107e-07 2.4921373e-07 -438.34593 0 Loop time of 0.360988 on 1 procs for 717 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.345760636 -438.345931174 -438.345931174 Force two-norm initial, final = 0.219819 1.94038e-09 Force max component initial, final = 0.211148 1.02436e-09 Final line search alpha, max atom move = 1 1.02436e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28989 | 0.28989 | 0.28989 | 0.0 | 80.31 Neigh | 0.012694 | 0.012694 | 0.012694 | 0.0 | 3.52 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 3.80 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.04 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.19 Other | | 0.04384 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1776476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776476 -438.34674 -438.34674 -7.0323811 0.16996295 -2.1153319 -19.151774 -438.34674 0 1776500 -438.34679 -438.34679 5.2337088 5.8250474 5.278214 4.5978649 -438.34679 0 1776600 -438.3468 -438.3468 0.50072651 0.53502321 0.2936884 0.67346792 -438.3468 0 1776700 -438.3468 -438.3468 0.22160914 0.44962187 -0.033372699 0.24857825 -438.3468 0 1776800 -438.3468 -438.3468 0.20500587 0.19594475 0.16566139 0.25341147 -438.3468 0 1776900 -438.3468 -438.3468 0.0003349511 0.0043175788 0.0014453463 -0.0047580718 -438.3468 0 1777000 -438.3468 -438.3468 8.1080213e-05 -0.00041166114 8.908057e-05 0.00056582121 -438.3468 0 1777067 -438.3468 -438.3468 -0.00078434711 -0.00084880612 -0.00063876279 -0.00086547242 -438.3468 0 Loop time of 0.279805 on 1 procs for 591 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 = -438.346739682 -438.346796544 -438.346796544 Force two-norm initial, final = 0.0402805 1.69589e-06 Force max component initial, final = 0.0236013 1.06655e-06 Final line search alpha, max atom move = 1 1.06655e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22543 | 0.22543 | 0.22543 | 0.0 | 80.57 Neigh | 0.008235 | 0.008235 | 0.008235 | 0.0 | 2.94 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 3.83 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.06 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.20 Other | | 0.03469 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1777067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777067 -438.35607 -438.35607 -73.286782 4.6196661 -21.172676 -203.30734 -438.35607 0 1777100 -438.35627 -438.35627 -1.73452 6.9426698 -10.867442 -1.2787879 -438.35627 0 1777200 -438.35629 -438.35629 -3.1676655 -2.9255014 -2.9642135 -3.6132817 -438.35629 0 1777300 -438.35629 -438.35629 0.11096709 0.323327 0.38525365 -0.37567937 -438.35629 0 1777400 -438.35629 -438.35629 -0.92106352 -1.0386941 -0.40206379 -1.3224327 -438.35629 0 1777500 -438.35629 -438.35629 0.19130002 -0.12359926 0.039110828 0.6583885 -438.35629 0 1777600 -438.35629 -438.35629 0.0080926599 -0.014960685 0.019559974 0.019678691 -438.35629 0 1777700 -438.35629 -438.35629 -0.067647487 -0.033351179 -0.056404462 -0.11318682 -438.35629 0 1777800 -438.35629 -438.35629 -0.00039547212 0.0010946763 -0.00046166004 -0.0018194326 -438.35629 0 1777900 -438.35629 -438.35629 0.00028565452 0.00019300741 0.00034731226 0.0003166439 -438.35629 0 1778000 -438.35629 -438.35629 -5.9663673e-07 1.0083704e-05 6.7166509e-06 -1.8590265e-05 -438.35629 0 1778100 -438.35629 -438.35629 -1.198861e-08 7.9514335e-09 -2.3482073e-08 -2.0435189e-08 -438.35629 0 1778121 -438.35629 -438.35629 2.3026057e-09 1.8926984e-08 1.445324e-12 -1.2020612e-08 -438.35629 0 Loop time of 0.495407 on 1 procs for 1054 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 = -438.356069878 -438.356294333 -438.356294333 Force two-norm initial, final = 0.259793 3.81756e-11 Force max component initial, final = 0.25054 2.33224e-11 Final line search alpha, max atom move = 1 2.33224e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39892 | 0.39892 | 0.39892 | 0.0 | 80.52 Neigh | 0.014204 | 0.014204 | 0.014204 | 0.0 | 2.87 Comm | 0.019398 | 0.019398 | 0.019398 | 0.0 | 3.92 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.04 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.22 Other | | 0.06157 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 60 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 : 1778121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778121 -438.37515 -438.37515 -122.39756 30.477087 -32.483198 -365.18658 -438.37515 0 1778200 -438.37578 -438.37578 -5.8138671 -6.9159508 -5.3620441 -5.1636064 -438.37578 0 1778300 -438.3758 -438.3758 0.7688411 0.9704446 0.74427604 0.59180264 -438.3758 0 1778400 -438.3758 -438.3758 0.23655074 0.36739782 0.096420344 0.24583406 -438.3758 0 1778500 -438.3758 -438.3758 0.18155944 0.25895202 0.058880842 0.22684545 -438.3758 0 1778600 -438.3758 -438.3758 0.15959243 0.10681359 0.22178631 0.15017739 -438.3758 0 1778700 -438.3758 -438.3758 0.0093712176 0.016587005 0.0080633154 0.0034633323 -438.3758 0 1778800 -438.3758 -438.3758 0.0049976101 0.02529243 -0.017484558 0.0071849581 -438.3758 0 1778856 -438.3758 -438.3758 -0.00076297952 -0.00071843085 -0.00018392075 -0.001386587 -438.3758 0 Loop time of 0.364459 on 1 procs for 735 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 = -438.375154214 -438.375801053 -438.375801053 Force two-norm initial, final = 0.46552 4.83591e-06 Force max component initial, final = 0.450006 1.70873e-06 Final line search alpha, max atom move = 1 1.70873e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28007 | 0.28007 | 0.28007 | 0.0 | 76.84 Neigh | 0.027226 | 0.027226 | 0.027226 | 0.0 | 7.47 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 3.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.18 Other | | 0.04191 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1778856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778856 -438.4059 -438.4059 -163.08736 68.129589 -41.72852 -515.66314 -438.4059 0 1778900 -438.40712 -438.40712 -7.5172106 -16.856624 -3.7620762 -1.9329317 -438.40712 0 1779000 -438.40718 -438.40718 -4.7816776 -4.2069064 0.55135658 -10.689483 -438.40718 0 1779100 -438.40719 -438.40719 -2.2119899 0.14375386 -2.9150861 -3.8646374 -438.40719 0 1779200 -438.40719 -438.40719 0.011093393 0.096269482 -0.05205487 -0.010934433 -438.40719 0 1779300 -438.40719 -438.40719 -0.011303405 -0.0083368289 -0.0069152898 -0.018658097 -438.40719 0 1779400 -438.40719 -438.40719 -0.00013740083 0.00099163621 0.0055753099 -0.0069791486 -438.40719 0 1779500 -438.40719 -438.40719 -2.2162901e-06 1.2336298e-06 -2.6578135e-06 -5.2246865e-06 -438.40719 0 1779600 -438.40719 -438.40719 8.7048938e-07 7.8396896e-07 5.8911017e-07 1.238389e-06 -438.40719 0 1779700 -438.40719 -438.40719 7.1428844e-08 8.0571419e-08 7.0302372e-08 6.3412741e-08 -438.40719 0 1779718 -438.40719 -438.40719 -2.0848098e-10 -7.8178621e-09 3.2981475e-09 3.8942717e-09 -438.40719 0 Loop time of 0.409222 on 1 procs for 862 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 = -438.40589847 -438.407192785 -438.407192785 Force two-norm initial, final = 0.659488 1.65464e-11 Force max component initial, final = 0.63538 9.63063e-12 Final line search alpha, max atom move = 1 9.63063e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31212 | 0.31212 | 0.31212 | 0.0 | 76.27 Neigh | 0.032477 | 0.032477 | 0.032477 | 0.0 | 7.94 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 4.19 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.04 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.23 Other | | 0.04641 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1779718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779718 -438.45057 -438.45057 -179.57651 139.72077 -45.651095 -632.79919 -438.45057 0 1779800 -438.45248 -438.45248 -104.33202 -102.45073 -106.34697 -104.19835 -438.45248 0 1779900 -438.45255 -438.45255 -0.82428596 -0.30018819 -0.30562608 -1.8670436 -438.45255 0 1780000 -438.45255 -438.45255 0.22546355 0.20269605 0.17914956 0.29454504 -438.45255 0 1780100 -438.45255 -438.45255 -0.016680193 -0.11046416 0.032171928 0.028251655 -438.45255 0 1780200 -438.45255 -438.45255 -0.00040893864 -0.00031117903 -0.00047447093 -0.00044116596 -438.45255 0 1780300 -438.45255 -438.45255 -6.3273123e-07 -1.537582e-06 7.9904192e-07 -1.1596536e-06 -438.45255 0 1780400 -438.45255 -438.45255 1.0986475e-07 1.2474677e-07 8.1252515e-08 1.2359495e-07 -438.45255 0 1780416 -438.45255 -438.45255 7.5679617e-10 -4.5208442e-09 -4.5501561e-09 1.1341389e-08 -438.45255 0 Loop time of 0.347015 on 1 procs for 698 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 = -438.45056839 -438.452549419 -438.452549419 Force two-norm initial, final = 0.81974 3.78034e-11 Force max component initial, final = 0.77962 1.39748e-11 Final line search alpha, max atom move = 1 1.39748e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25899 | 0.25899 | 0.25899 | 0.0 | 74.63 Neigh | 0.034026 | 0.034026 | 0.034026 | 0.0 | 9.81 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 4.20 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.18 Other | | 0.03866 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 134 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 : 1780416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780416 -438.5114 -438.5114 -156.25275 262.35976 -38.335712 -692.7823 -438.5114 0 1780500 -438.51383 -438.51383 -28.126798 -17.461285 -33.307141 -33.611967 -438.51383 0 1780600 -438.51386 -438.51386 0.75035699 0.45946213 -0.51977989 2.3113887 -438.51386 0 1780700 -438.51386 -438.51386 -0.44992961 -0.58477989 -0.3965077 -0.36850122 -438.51386 0 1780800 -438.51386 -438.51386 -0.0072499348 9.224205e-05 -0.040784333 0.018942287 -438.51386 0 1780900 -438.51386 -438.51386 -0.0063292007 -0.0064439369 -0.008581966 -0.0039616993 -438.51386 0 1781000 -438.51386 -438.51386 -0.00055920047 -0.0030330293 -0.002411156 0.0037665839 -438.51386 0 1781100 -438.51386 -438.51386 -0.00016347425 0.00082445528 6.7464125e-07 -0.0013155527 -438.51386 0 1781200 -438.51386 -438.51386 -2.0927381e-06 2.5174666e-05 9.9885407e-06 -4.1441421e-05 -438.51386 0 1781219 -438.51386 -438.51386 4.9595244e-06 1.3086902e-05 -6.848346e-06 8.6400178e-06 -438.51386 0 Loop time of 0.423022 on 1 procs for 803 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 = -438.511400391 -438.513858458 -438.513858458 Force two-norm initial, final = 0.933466 2.11677e-08 Force max component initial, final = 0.853405 1.61141e-08 Final line search alpha, max atom move = 1 1.61141e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32588 | 0.32588 | 0.32588 | 0.0 | 77.04 Neigh | 0.02733 | 0.02733 | 0.02733 | 0.0 | 6.46 Comm | 0.015702 | 0.015702 | 0.015702 | 0.0 | 3.71 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.05 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.16 Other | | 0.05322 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1781219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781219 -438.58999 -438.58999 -101.47003 419.86719 -19.991982 -704.2853 -438.58999 0 1781300 -438.59262 -438.59262 -76.352635 -73.786383 -68.500001 -86.771521 -438.59262 0 1781360 -438.59268 -438.59268 0.48913386 1.3318601 -0.13216313 0.26770466 -438.59268 0 Loop time of 0.0903978 on 1 procs for 141 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -438.589991493 -438.592675983 -438.592675983 Force two-norm initial, final = 1.02805 0.0032506 Force max component initial, final = 0.867461 0.00163953 Final line search alpha, max atom move = 0.000976562 1.6011e-06 Iterations, force evaluations = 141 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055018 | 0.055018 | 0.055018 | 0.0 | 60.86 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 24.51 Comm | 0.0044882 | 0.0044882 | 0.0044882 | 0.0 | 4.96 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.15 Other | | 0.008574 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1781360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781360 -438.68689 -438.68689 -0.17234889 652.70398 6.390927 -659.61195 -438.68689 0 1781400 -438.68931 -438.68931 -32.826555 -51.997672 -49.119683 2.6376883 -438.68931 0 1781500 -438.68955 -438.68955 -6.1028954 3.9830885 18.689869 -40.981644 -438.68955 0 1781600 -438.68963 -438.68963 -3.8411399 -7.6912624 3.056092 -6.8882494 -438.68963 0 1781700 -438.68963 -438.68963 -5.5136237 -4.4653246 -6.1622711 -5.9132754 -438.68963 0 1781800 -438.68963 -438.68963 -0.5673114 0.1653503 -0.79024059 -1.0770439 -438.68963 0 1781900 -438.68963 -438.68963 -0.087381579 -0.11067966 -0.12547241 -0.025992665 -438.68963 0 1782000 -438.68963 -438.68963 -0.080249438 0.0030541712 -0.25710275 0.013300267 -438.68963 0 1782100 -438.68963 -438.68963 -0.0021086211 0.0016647987 -0.00070502769 -0.0072856342 -438.68963 0 1782200 -438.68963 -438.68963 -0.00021576532 -0.00026102892 -0.00020881001 -0.00017745704 -438.68963 0 1782300 -438.68963 -438.68963 -4.6581991e-06 -6.5447442e-06 -4.5129165e-06 -2.9169364e-06 -438.68963 0 1782400 -438.68963 -438.68963 -4.2573148e-09 1.3729317e-08 -5.7838986e-08 3.1337725e-08 -438.68963 0 1782500 -438.68963 -438.68963 -6.6209325e-09 -7.3376818e-09 -2.1501772e-09 -1.0374939e-08 -438.68963 0 1782597 -438.68963 -438.68963 5.8147732e-10 4.098671e-10 3.8817508e-10 9.4638979e-10 -438.68963 0 Loop time of 0.584612 on 1 procs for 1237 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 = -438.686889808 -438.689631197 -438.689631197 Force two-norm initial, final = 1.15622 1.58927e-12 Force max component initial, final = 0.812351 1.16607e-12 Final line search alpha, max atom move = 1 1.16607e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43677 | 0.43677 | 0.43677 | 0.0 | 74.71 Neigh | 0.049711 | 0.049711 | 0.049711 | 0.0 | 8.50 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 4.30 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.04 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.19 Other | | 0.07161 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 210 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 : 1782597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782597 -438.799 -438.799 113.69716 901.67548 20.714849 -581.29885 -438.799 0 1782600 -438.7998 -438.7998 100.42845 119.81503 44.622 136.84833 -438.7998 0 1782700 -438.80136 -438.80136 8.6651037 -3.5936137 29.75689 -0.16796466 -438.80136 0 1782800 -438.80139 -438.80139 -1.1179431 -1.1764856 -2.8479581 0.67061431 -438.80139 0 1782900 -438.80139 -438.80139 -1.3828809 -1.6609146 -2.7295421 0.24181396 -438.80139 0 1783000 -438.80139 -438.80139 -0.013621156 -0.2161307 0.13907479 0.036192443 -438.80139 0 1783100 -438.80139 -438.80139 0.025536334 0.021549248 -0.01796177 0.073021523 -438.80139 0 1783110 -438.80139 -438.80139 0.034568641 0.023364232 0.059422939 0.020918752 -438.80139 0 Loop time of 0.235116 on 1 procs for 513 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 = -438.79899944 -438.801390757 -438.801390757 Force two-norm initial, final = 1.32973 8.79475e-05 Force max component initial, final = 1.11041 7.32053e-05 Final line search alpha, max atom move = 1 7.32053e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16955 | 0.16955 | 0.16955 | 0.0 | 72.11 Neigh | 0.028617 | 0.028617 | 0.028617 | 0.0 | 12.17 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 4.33 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.06 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.16 Other | | 0.02625 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 129 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 : 1783110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783110 -438.91318 -438.91318 134.55984 957.98335 -12.205165 -542.09867 -438.91318 0 1783200 -438.91546 -438.91546 -26.33852 -8.8302383 -10.970197 -59.215124 -438.91546 0 1783300 -438.91549 -438.91549 -9.9458638 -5.3337312 -10.224573 -14.279287 -438.91549 0 1783400 -438.9155 -438.9155 -0.15846596 -0.26840914 -0.25887183 0.051883087 -438.9155 0 1783500 -438.9155 -438.9155 0.47249871 0.89706539 0.37394526 0.14648547 -438.9155 0 1783600 -438.9155 -438.9155 -0.00038254955 0.00024551384 0.0010221617 -0.0024153242 -438.9155 0 1783700 -438.9155 -438.9155 -0.0010343754 -0.0011805685 -0.00064599889 -0.0012765588 -438.9155 0 1783800 -438.9155 -438.9155 -0.00061380765 -0.00083797747 -0.00074308617 -0.00026035932 -438.9155 0 1783900 -438.9155 -438.9155 3.6821032e-06 2.0775548e-06 4.8817026e-06 4.0870522e-06 -438.9155 0 1784000 -438.9155 -438.9155 8.3717723e-09 1.393504e-08 5.2309962e-09 5.9492807e-09 -438.9155 0 1784038 -438.9155 -438.9155 -1.7297822e-09 -3.9749571e-09 -2.094725e-09 8.803357e-10 -438.9155 0 Loop time of 0.416279 on 1 procs for 928 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 = -438.913181997 -438.915496069 -438.915496069 Force two-norm initial, final = 1.36252 5.85326e-12 Force max component initial, final = 1.17981 4.89063e-12 Final line search alpha, max atom move = 1 4.89063e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31993 | 0.31993 | 0.31993 | 0.0 | 76.86 Neigh | 0.030032 | 0.030032 | 0.030032 | 0.0 | 7.21 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 4.07 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.18 Other | | 0.04848 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1784038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784038 -439.01101 -439.01101 -3.2454738 631.54653 -50.263429 -591.01953 -439.01101 0 1784100 -439.01354 -439.01354 -50.328094 -59.458664 -116.34685 24.821237 -439.01354 0 1784200 -439.01366 -439.01366 -1.4146351 12.598261 -13.948542 -2.8936245 -439.01366 0 1784300 -439.01367 -439.01367 -0.5485066 -0.5478155 -0.39109115 -0.70661314 -439.01367 0 1784400 -439.01367 -439.01367 0.020028507 0.016245706 0.040404575 0.0034352393 -439.01367 0 1784500 -439.01367 -439.01367 0.00033671959 0.0010009217 -5.3454473e-05 6.269151e-05 -439.01367 0 1784600 -439.01367 -439.01367 7.1641347e-06 3.3164036e-06 9.5801919e-06 8.5958086e-06 -439.01367 0 1784700 -439.01367 -439.01367 -4.4175968e-08 -6.698759e-08 1.0183831e-08 -7.5724144e-08 -439.01367 0 1784728 -439.01367 -439.01367 -2.7455603e-08 -3.3821466e-08 -4.6882114e-08 -1.6632284e-09 -439.01367 0 Loop time of 0.326596 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 = -439.011012052 -439.013670094 -439.013670094 Force two-norm initial, final = 1.07873 7.19007e-11 Force max component initial, final = 0.777837 5.77556e-11 Final line search alpha, max atom move = 1 5.77556e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25018 | 0.25018 | 0.25018 | 0.0 | 76.60 Neigh | 0.024354 | 0.024354 | 0.024354 | 0.0 | 7.46 Comm | 0.01311 | 0.01311 | 0.01311 | 0.0 | 4.01 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.04 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.19 Other | | 0.0382 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1784728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784728 -439.08893 -439.08893 -332.41385 -181.15467 -29.073912 -787.01296 -439.08893 0 1784800 -439.09419 -439.09419 115.15781 161.31068 35.751559 148.41121 -439.09419 0 1784900 -439.09437 -439.09437 -7.7771092 -2.7797938 -10.596696 -9.954838 -439.09437 0 1785000 -439.09439 -439.09439 -0.81250498 -1.0230602 -2.3348228 0.92036803 -439.09439 0 1785100 -439.09439 -439.09439 -0.12547011 0.18551298 -0.13682611 -0.42509721 -439.09439 0 1785200 -439.09439 -439.09439 -0.50989495 0.0071545011 -0.53473532 -1.002104 -439.09439 0 1785300 -439.09439 -439.09439 0.0075073376 0.0082031619 0.0088460228 0.0054728281 -439.09439 0 1785400 -439.09439 -439.09439 -4.7208223e-05 -0.00011137906 0.00014278649 -0.0001730321 -439.09439 0 1785441 -439.09439 -439.09439 1.7022689e-06 -2.2620768e-05 -5.0692868e-05 7.8420442e-05 -439.09439 0 Loop time of 0.358943 on 1 procs for 713 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 = -439.088934953 -439.094393018 -439.094393018 Force two-norm initial, final = 1.0244 1.39658e-07 Force max component initial, final = 0.969298 9.66045e-08 Final line search alpha, max atom move = 1 9.66045e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25413 | 0.25413 | 0.25413 | 0.0 | 70.80 Neigh | 0.050147 | 0.050147 | 0.050147 | 0.0 | 13.97 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 4.33 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.19 Other | | 0.03831 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1785441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785441 -439.16091 -439.16091 -680.97681 -1058.8508 28.816235 -1012.8959 -439.16091 0 1785500 -439.16967 -439.16967 -10.653407 -2.6887711 2.0487242 -31.320175 -439.16967 0 1785600 -439.17015 -439.17015 0.49618623 0.96693055 7.0474258 -6.5257976 -439.17015 0 1785700 -439.17021 -439.17021 -3.5765739 -1.5240216 -0.94674479 -8.2589552 -439.17021 0 1785800 -439.17022 -439.17022 -2.1199713 -0.54689457 -2.4696534 -3.343366 -439.17022 0 1785900 -439.17022 -439.17022 -0.027420207 0.024645048 -0.094315102 -0.012590566 -439.17022 0 1786000 -439.17022 -439.17022 -0.024946579 -0.046048291 -0.0086057215 -0.020185723 -439.17022 0 1786100 -439.17022 -439.17022 -0.0052736207 -0.01034284 -0.0059030316 0.00042500909 -439.17022 0 1786200 -439.17022 -439.17022 -0.00090088681 -0.0010601818 -0.00061670961 -0.001025769 -439.17022 0 1786241 -439.17022 -439.17022 3.0732732e-07 3.1369067e-06 -1.4589323e-06 -7.5599249e-07 -439.17022 0 Loop time of 0.413 on 1 procs for 800 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 = -439.160910044 -439.170222124 -439.170222124 Force two-norm initial, final = 1.83287 4.38944e-09 Force max component initial, final = 1.30376 3.86316e-09 Final line search alpha, max atom move = 1 3.86316e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29206 | 0.29206 | 0.29206 | 0.0 | 70.72 Neigh | 0.057442 | 0.057442 | 0.057442 | 0.0 | 13.91 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 4.38 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.17 Other | | 0.04457 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 241 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 : 1786241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786241 -439.23029 -439.23029 -749.77412 -1355.0752 105.2061 -999.45323 -439.23029 0 1786300 -439.23921 -439.23921 -23.812958 -1.9434308 -58.655843 -10.839601 -439.23921 0 1786400 -439.23964 -439.23964 -2.802754 -2.0142899 1.5401835 -7.9341557 -439.23964 0 1786500 -439.23966 -439.23966 -2.1680552 1.9452823 -4.4869625 -3.9624853 -439.23966 0 1786600 -439.23967 -439.23967 2.7392784 1.4888798 4.5215236 2.2074316 -439.23967 0 1786700 -439.23967 -439.23967 -0.028284139 -0.12002983 -0.17031589 0.2054933 -439.23967 0 1786800 -439.23967 -439.23967 0.055245224 0.028575611 0.14914705 -0.011986984 -439.23967 0 1786900 -439.23967 -439.23967 -0.070456362 -0.11183441 0.027624561 -0.12715923 -439.23967 0 1786968 -439.23967 -439.23967 -0.02537119 -0.022544068 -0.025499633 -0.028069871 -439.23967 0 Loop time of 0.356228 on 1 procs for 727 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 = -439.230286944 -439.239668108 -439.239668108 Force two-norm initial, final = 2.10145 5.97967e-05 Force max component initial, final = 1.6677 3.45403e-05 Final line search alpha, max atom move = 1 3.45403e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26154 | 0.26154 | 0.26154 | 0.0 | 73.42 Neigh | 0.037501 | 0.037501 | 0.037501 | 0.0 | 10.53 Comm | 0.01546 | 0.01546 | 0.01546 | 0.0 | 4.34 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.19 Other | | 0.04091 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 148 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 : 1786968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786968 -439.28211 -439.28211 -518.75951 -1128.363 230.90704 -658.82255 -439.28211 0 1787000 -439.28678 -439.28678 22.255826 -1.5623752 -0.2469895 68.576842 -439.28678 0 1787100 -439.28707 -439.28707 0.020311015 7.8494708 5.524252 -13.31279 -439.28707 0 1787200 -439.28711 -439.28711 0.34458085 1.4446347 1.6184362 -2.0293283 -439.28711 0 1787300 -439.28712 -439.28712 -1.3154141 -2.9229532 0.3754503 -1.3987395 -439.28712 0 1787400 -439.28713 -439.28713 0.37947339 0.53156972 0.20618831 0.40066214 -439.28713 0 1787500 -439.28713 -439.28713 -0.0047248772 -0.13564634 0.2059066 -0.084434899 -439.28713 0 1787600 -439.28713 -439.28713 0.0020666817 0.0018586667 0.0044716458 -0.00013026745 -439.28713 0 1787700 -439.28713 -439.28713 -1.4625026e-07 -5.6056979e-05 -4.1010684e-05 9.6628912e-05 -439.28713 0 1787800 -439.28713 -439.28713 -1.0313739e-07 -1.2407483e-07 -7.4827235e-08 -1.105101e-07 -439.28713 0 1787900 -439.28713 -439.28713 2.9088975e-09 1.3212573e-09 6.7178793e-09 6.8755605e-10 -439.28713 0 1788000 -439.28713 -439.28713 -1.0136941e-09 -4.6408636e-09 -6.2446813e-09 7.8444625e-09 -439.28713 0 1788011 -439.28713 -439.28713 -4.6302533e-09 -1.1807055e-09 -4.3761551e-09 -8.3338994e-09 -439.28713 0 Loop time of 0.461709 on 1 procs for 1043 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 = -439.282112064 -439.287126827 -439.287126827 Force two-norm initial, final = 1.64848 1.22047e-11 Force max component initial, final = 1.38804 1.02505e-11 Final line search alpha, max atom move = 1 1.02505e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34204 | 0.34204 | 0.34204 | 0.0 | 74.08 Neigh | 0.044704 | 0.044704 | 0.044704 | 0.0 | 9.68 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 4.40 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.04 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.19 Other | | 0.05358 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 195 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 : 1788011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788011 -439.30312 -439.30312 -119.31278 -652.82338 400.8176 -105.93255 -439.30312 0 1788100 -439.30463 -439.30463 1.0895248 5.6267266 12.297429 -14.655581 -439.30463 0 1788200 -439.30466 -439.30466 -1.4188672 -1.3595655 -1.9572271 -0.93980918 -439.30466 0 1788300 -439.30466 -439.30466 -0.22229412 -0.42709737 0.94021308 -1.1799981 -439.30466 0 1788400 -439.30466 -439.30466 -0.037787763 -0.065849858 -0.042043053 -0.005470378 -439.30466 0 1788500 -439.30466 -439.30466 0.18922317 0.19065733 0.25951617 0.11749602 -439.30466 0 1788532 -439.30466 -439.30466 0.039695998 0.060907341 0.025784747 0.032395904 -439.30466 0 Loop time of 0.234662 on 1 procs for 521 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 = -439.303117613 -439.304661289 -439.304661289 Force two-norm initial, final = 0.959268 9.94223e-05 Force max component initial, final = 0.802824 7.4953e-05 Final line search alpha, max atom move = 1 7.4953e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16957 | 0.16957 | 0.16957 | 0.0 | 72.26 Neigh | 0.028034 | 0.028034 | 0.028034 | 0.0 | 11.95 Comm | 0.010419 | 0.010419 | 0.010419 | 0.0 | 4.44 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.18 Other | | 0.02611 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1788532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788532 -439.29239 -439.29239 251.93667 -193.02163 562.9959 385.83575 -439.29239 0 1788600 -439.2941 -439.2941 40.074468 57.713877 31.058445 31.451082 -439.2941 0 1788700 -439.29414 -439.29414 1.6375985 2.0000853 5.7194105 -2.8067005 -439.29414 0 1788800 -439.29414 -439.29414 -0.74399954 -1.008501 -0.0079662669 -1.2155314 -439.29414 0 1788900 -439.29414 -439.29414 0.0010542367 0.01369763 -0.058778238 0.048243318 -439.29414 0 1789000 -439.29414 -439.29414 -0.2033164 -0.21813847 -0.11648985 -0.27532088 -439.29414 0 1789100 -439.29414 -439.29414 -0.57112243 -0.48840996 -0.26348089 -0.96147643 -439.29414 0 1789200 -439.29414 -439.29414 -0.11799438 -0.10502829 -0.14966264 -0.099292215 -439.29414 0 1789300 -439.29414 -439.29414 -0.13384044 -0.1753688 -0.16958893 -0.056563608 -439.29414 0 1789400 -439.29414 -439.29414 -0.00068299471 0.00011704445 -0.0055168989 0.0033508703 -439.29414 0 1789500 -439.29414 -439.29414 4.3243977e-06 -7.7064082e-05 5.038601e-05 3.9651265e-05 -439.29414 0 1789539 -439.29414 -439.29414 -7.5736189e-05 1.2456111e-05 -0.00016478281 -7.4881871e-05 -439.29414 0 Loop time of 0.432917 on 1 procs for 1007 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 = -439.292385764 -439.29414355 -439.29414355 Force two-norm initial, final = 0.886759 2.95532e-07 Force max component initial, final = 0.692312 2.02561e-07 Final line search alpha, max atom move = 1 2.02561e-07 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34138 | 0.34138 | 0.34138 | 0.0 | 78.86 Neigh | 0.020915 | 0.020915 | 0.020915 | 0.0 | 4.83 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 4.00 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.04 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.19 Other | | 0.05233 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1789539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789539 -439.33051 -439.33051 -422.14895 -211.2135 -498.68316 -556.55019 -439.33051 0 1789600 -439.3329 -439.3329 0.26819853 -1.4804458 2.4210788 -0.13603745 -439.3329 0 1789700 -439.33294 -439.33294 -3.5816586 2.0258331 -9.5213412 -3.2494676 -439.33294 0 1789800 -439.33295 -439.33295 3.7012913 6.9932844 1.6002314 2.5103581 -439.33295 0 1789900 -439.33295 -439.33295 0.67327012 0.51623388 0.71452881 0.78904767 -439.33295 0 1790000 -439.33295 -439.33295 0.14647713 0.40130186 0.22134276 -0.18321324 -439.33295 0 1790100 -439.33295 -439.33295 0.073355239 0.021625486 -0.0022007935 0.20064102 -439.33295 0 1790200 -439.33295 -439.33295 0.13971 0.22873571 0.050877476 0.13951681 -439.33295 0 1790300 -439.33295 -439.33295 0.092154117 0.091122517 0.10247436 0.082865479 -439.33295 0 1790400 -439.33295 -439.33295 0.014096555 0.0035530452 0.014033523 0.024703096 -439.33295 0 1790500 -439.33295 -439.33295 0.00082612907 0.00094170526 0.00085718165 0.00067950029 -439.33295 0 1790600 -439.33295 -439.33295 3.4359271e-05 -5.7405788e-06 7.693015e-05 3.1888242e-05 -439.33295 0 1790700 -439.33295 -439.33295 -2.7859065e-08 -3.1326953e-08 -7.420336e-09 -4.4829906e-08 -439.33295 0 1790747 -439.33295 -439.33295 -2.7237102e-09 -1.5655966e-08 -2.4124389e-10 7.7260794e-09 -439.33295 0 Loop time of 0.503356 on 1 procs for 1208 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 = -439.33050898 -439.33294721 -439.33294721 Force two-norm initial, final = 0.972499 2.38735e-11 Force max component initial, final = 0.684479 1.92474e-11 Final line search alpha, max atom move = 1 1.92474e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.393 | 0.393 | 0.393 | 0.0 | 78.08 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 5.79 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 4.12 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.04 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.19 Other | | 0.05932 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1790747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790747 -439.30219 -439.30219 403.84059 36.746418 616.22316 558.55219 -439.30219 0 1790800 -439.30462 -439.30462 5.1874545 -7.8493316 -15.998029 39.409725 -439.30462 0 1790900 -439.30468 -439.30468 -0.63717118 -1.577384 -0.39698011 0.062850525 -439.30468 0 1791000 -439.30468 -439.30468 -2.3884627 -1.7912412 -2.5583217 -2.8158252 -439.30468 0 1791100 -439.30468 -439.30468 0.1937601 -0.37629874 0.19510757 0.76247148 -439.30468 0 1791200 -439.30468 -439.30468 0.0037911513 -0.0072530898 0.0063361677 0.012290376 -439.30468 0 1791300 -439.30468 -439.30468 0.00089182898 0.0013030217 0.00012087438 0.0012515909 -439.30468 0 1791400 -439.30468 -439.30468 0.00020423628 0.00039256401 0.00052427444 -0.00030412962 -439.30468 0 1791457 -439.30468 -439.30468 -1.0692174e-05 0.00029398834 -0.00030991137 -1.6153487e-05 -439.30468 0 Loop time of 0.320962 on 1 procs for 710 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 = -439.302189484 -439.304679981 -439.304679981 Force two-norm initial, final = 1.04255 5.32546e-07 Force max component initial, final = 0.757692 3.80997e-07 Final line search alpha, max atom move = 1 3.80997e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24554 | 0.24554 | 0.24554 | 0.0 | 76.50 Neigh | 0.02362 | 0.02362 | 0.02362 | 0.0 | 7.36 Comm | 0.013237 | 0.013237 | 0.013237 | 0.0 | 4.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.05 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.19 Other | | 0.03781 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1791457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791457 -439.25587 -439.25587 511.55613 140.80115 698.52749 695.33976 -439.25587 0 1791500 -439.2591 -439.2591 -7.7214336 -13.884361 -3.8269722 -5.4529677 -439.2591 0 1791600 -439.25922 -439.25922 -4.5851258 -1.2820291 -6.1093747 -6.3639737 -439.25922 0 1791700 -439.25925 -439.25925 0.7180406 0.72619851 0.94389601 0.48402728 -439.25925 0 1791800 -439.25925 -439.25925 0.23197824 0.21721869 0.30598169 0.17273432 -439.25925 0 1791900 -439.25925 -439.25925 -0.0067104117 -0.0040442473 -0.0091543387 -0.0069326492 -439.25925 0 1792000 -439.25925 -439.25925 -0.021182522 -0.02181852 -0.0209878 -0.020741248 -439.25925 0 1792100 -439.25925 -439.25925 -0.0051123238 0.0087000141 -0.015991131 -0.0080458541 -439.25925 0 1792200 -439.25925 -439.25925 0.00046247337 0.00044632035 0.00042523886 0.00051586092 -439.25925 0 1792300 -439.25925 -439.25925 1.4949434e-06 -6.7768772e-06 3.7584673e-06 7.5032402e-06 -439.25925 0 1792400 -439.25925 -439.25925 -8.2392999e-08 -9.2653593e-08 -7.0553447e-08 -8.3971959e-08 -439.25925 0 1792500 -439.25925 -439.25925 9.8349187e-11 3.4853608e-10 -9.7857816e-11 4.4369294e-11 -439.25925 0 1792581 -439.25925 -439.25925 -1.1729643e-10 -1.7067172e-10 -3.4057246e-10 1.5935489e-10 -439.25925 0 Loop time of 0.487448 on 1 procs for 1124 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 = -439.255870123 -439.259253267 -439.259253267 Force two-norm initial, final = 1.24588 1.08938e-12 Force max component initial, final = 0.859074 4.18814e-13 Final line search alpha, max atom move = 1 4.18814e-13 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37577 | 0.37577 | 0.37577 | 0.0 | 77.09 Neigh | 0.03529 | 0.03529 | 0.03529 | 0.0 | 7.24 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 4.03 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.19 Other | | 0.05564 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 151 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 : 1792581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792581 -439.19814 -439.19814 539.70243 155.13344 731.73327 732.24058 -439.19814 0 1792600 -439.20136 -439.20136 -9.2883479 -20.556015 -19.304986 11.995958 -439.20136 0 1792700 -439.2018 -439.2018 -6.546969 -1.9623652 -18.373495 0.69495299 -439.2018 0 1792800 -439.20182 -439.20182 -0.067696522 -0.089320538 0.50847174 -0.62224077 -439.20182 0 1792900 -439.20182 -439.20182 -0.0078886969 -0.038076001 -0.020379583 0.034789493 -439.20182 0 1793000 -439.20182 -439.20182 0.0080874249 -0.029316201 0.031252594 0.022325881 -439.20182 0 1793100 -439.20182 -439.20182 0.002019583 0.0061990362 -0.0013017729 0.0011614856 -439.20182 0 1793200 -439.20182 -439.20182 0.00062430501 0.00081708094 0.00015842747 0.00089740662 -439.20182 0 1793300 -439.20182 -439.20182 -0.00046755108 -0.00048677069 -0.00042770781 -0.00048817476 -439.20182 0 1793400 -439.20182 -439.20182 -2.3801011e-07 -2.6058447e-07 -2.0359737e-07 -2.498485e-07 -439.20182 0 1793500 -439.20182 -439.20182 1.1464556e-08 1.3033096e-08 5.5026708e-09 1.5857903e-08 -439.20182 0 1793600 -439.20182 -439.20182 -2.2375654e-09 -1.2314136e-09 -3.5553145e-09 -1.925968e-09 -439.20182 0 1793700 -439.20182 -439.20182 -2.2569453e-09 -4.4582497e-09 -1.2627009e-09 -1.0498852e-09 -439.20182 0 1793731 -439.20182 -439.20182 -2.0763198e-09 -5.2847985e-09 3.3589718e-10 -1.280058e-09 -439.20182 0 Loop time of 0.462278 on 1 procs for 1150 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 = -439.19814427 -439.201820805 -439.201820805 Force two-norm initial, final = 1.30878 6.78867e-12 Force max component initial, final = 0.900785 6.50489e-12 Final line search alpha, max atom move = 1 6.50489e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35772 | 0.35772 | 0.35772 | 0.0 | 77.38 Neigh | 0.026519 | 0.026519 | 0.026519 | 0.0 | 5.74 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 4.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.05 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.20 Other | | 0.05722 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1793731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793731 -439.13738 -439.13738 485.40994 94.649495 685.37897 676.20135 -439.13738 0 1793800 -439.14053 -439.14053 -14.361155 32.920928 -42.029264 -33.975131 -439.14053 0 1793900 -439.14061 -439.14061 0.98085624 1.7243753 0.13871364 1.0794798 -439.14061 0 1794000 -439.14061 -439.14061 6.6246963 3.915759 6.5303731 9.4279569 -439.14061 0 1794100 -439.14061 -439.14061 -0.046245083 -0.21956716 -0.017800734 0.098632642 -439.14061 0 1794200 -439.14061 -439.14061 -0.0091033122 -0.0073117552 -0.013464252 -0.0065339298 -439.14061 0 1794300 -439.14061 -439.14061 -0.00020462923 0.00022740725 0.00090243395 -0.0017437289 -439.14061 0 1794339 -439.14061 -439.14061 7.4506244e-05 2.4327257e-05 1.4829785e-05 0.00018436169 -439.14061 0 Loop time of 0.297288 on 1 procs for 608 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 = -439.137380744 -439.140613063 -439.140613063 Force two-norm initial, final = 1.20884 3.08807e-07 Force max component initial, final = 0.843399 2.26895e-07 Final line search alpha, max atom move = 1 2.26895e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20981 | 0.20981 | 0.20981 | 0.0 | 70.57 Neigh | 0.039519 | 0.039519 | 0.039519 | 0.0 | 13.29 Comm | 0.01374 | 0.01374 | 0.01374 | 0.0 | 4.62 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.17 Other | | 0.03358 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1794339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794339 -439.08492 -439.08492 375.75674 6.8684088 569.7756 550.6262 -439.08492 0 1794400 -439.08702 -439.08702 -12.499589 -11.565768 -6.2529833 -19.680014 -439.08702 0 1794500 -439.08711 -439.08711 -9.9064153 -19.928856 -11.909794 2.1194036 -439.08711 0 1794600 -439.08712 -439.08712 -0.2144224 -0.21329116 -0.62846933 0.19849328 -439.08712 0 1794700 -439.08712 -439.08712 0.00044514825 -0.050255767 0.15634164 -0.10475043 -439.08712 0 1794765 -439.08712 -439.08712 0.0054670382 -0.011804976 -0.0052650344 0.033471125 -439.08712 0 Loop time of 0.197029 on 1 procs for 426 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 = -439.084920154 -439.087121411 -439.087121411 Force two-norm initial, final = 0.988965 4.98271e-05 Force max component initial, final = 0.70136 4.12048e-05 Final line search alpha, max atom move = 1 4.12048e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13742 | 0.13742 | 0.13742 | 0.0 | 69.75 Neigh | 0.029177 | 0.029177 | 0.029177 | 0.0 | 14.81 Comm | 0.0088303 | 0.0088303 | 0.0088303 | 0.0 | 4.48 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.17 Other | | 0.02121 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 120 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 : 1794765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794765 -439.04925 -439.04925 252.95247 -34.383982 397.15635 396.08505 -439.04925 0 1794800 -439.0503 -439.0503 -10.869586 -15.056866 -13.906328 -3.6455643 -439.0503 0 1794900 -439.05037 -439.05037 5.9046917 14.879225 -0.65146835 3.4863187 -439.05037 0 1795000 -439.05037 -439.05037 -0.66530612 1.8010437 -2.9080813 -0.88888078 -439.05037 0 1795100 -439.05037 -439.05037 0.70540154 0.89044939 0.48496471 0.74079054 -439.05037 0 1795200 -439.05037 -439.05037 -0.0079771966 0.037117174 -0.043418898 -0.017629865 -439.05037 0 1795300 -439.05037 -439.05037 -0.021221917 0.00056925576 -0.018247904 -0.045987101 -439.05037 0 1795400 -439.05037 -439.05037 -0.025863007 -0.11370574 -0.026018975 0.062135695 -439.05037 0 1795500 -439.05037 -439.05037 -0.02264024 -0.025087015 -0.023146911 -0.019686794 -439.05037 0 1795600 -439.05037 -439.05037 -0.0028767219 -0.003452321 -0.0031068527 -0.0020709919 -439.05037 0 1795659 -439.05037 -439.05037 0.00082743697 0.0028623263 -0.0044856819 0.0041056665 -439.05037 0 Loop time of 0.368006 on 1 procs for 894 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 = -439.049247119 -439.050374825 -439.050374825 Force two-norm initial, final = 0.700863 8.41703e-06 Force max component initial, final = 0.489006 5.5228e-06 Final line search alpha, max atom move = 1 5.5228e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2821 | 0.2821 | 0.2821 | 0.0 | 76.66 Neigh | 0.023017 | 0.023017 | 0.023017 | 0.0 | 6.25 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 4.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.19 Other | | 0.04648 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1795659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795659 -439.03125 -439.03125 138.05692 -31.607483 200.26262 245.51561 -439.03125 0 1795700 -439.03158 -439.03158 2.8817433 -0.88361098 3.1083126 6.4205283 -439.03158 0 1795800 -439.0316 -439.0316 0.023571656 -0.79096522 0.42845298 0.43322722 -439.0316 0 1795900 -439.0316 -439.0316 -0.070241838 -0.26992052 0.23457856 -0.17538356 -439.0316 0 1796000 -439.03161 -439.03161 -0.12892204 -0.028240476 -0.15544057 -0.20308506 -439.03161 0 1796100 -439.03161 -439.03161 -0.16256609 -0.31509227 -0.25200138 0.079395372 -439.03161 0 1796200 -439.03161 -439.03161 -0.032621019 0.027924358 0.0060662963 -0.13185371 -439.03161 0 1796258 -439.03161 -439.03161 -0.02104563 -0.059442386 -0.017766662 0.014072157 -439.03161 0 Loop time of 0.249316 on 1 procs for 599 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 = -439.031249195 -439.031605119 -439.031605119 Force two-norm initial, final = 0.396824 0.000103558 Force max component initial, final = 0.302351 7.32178e-05 Final line search alpha, max atom move = 1 7.32178e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19155 | 0.19155 | 0.19155 | 0.0 | 76.83 Neigh | 0.014615 | 0.014615 | 0.014615 | 0.0 | 5.86 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 4.40 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.04 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.20 Other | | 0.03159 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 66 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 : 1796258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796258 -439.02627 -439.02627 61.846123 -4.1858568 57.700335 132.02389 -439.02627 0 1796300 -439.02634 -439.02634 17.902917 11.397276 29.936421 12.375053 -439.02634 0 1796400 -439.02635 -439.02635 -0.04843267 1.3397669 -1.1644758 -0.32058913 -439.02635 0 1796500 -439.02635 -439.02635 -0.030688474 -0.0035236746 -0.063859682 -0.024682066 -439.02635 0 1796600 -439.02635 -439.02635 -0.029621147 -0.062986941 -0.00047175344 -0.025404747 -439.02635 0 1796700 -439.02635 -439.02635 -0.0010898633 0.00015699576 0.0048801116 -0.0083066972 -439.02635 0 1796800 -439.02635 -439.02635 -4.1681169e-05 -2.9699042e-05 -0.00019532061 9.9976143e-05 -439.02635 0 1796900 -439.02635 -439.02635 -1.6253827e-05 1.9201743e-05 3.2385324e-05 -0.00010034855 -439.02635 0 1797000 -439.02635 -439.02635 -2.2577063e-06 -2.2414605e-06 -2.2267505e-06 -2.3049079e-06 -439.02635 0 1797088 -439.02635 -439.02635 -2.0164475e-08 -1.1394463e-07 1.6787918e-08 3.6663288e-08 -439.02635 0 Loop time of 0.318038 on 1 procs for 830 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 = -439.02626558 -439.026352509 -439.026352509 Force two-norm initial, final = 0.17985 1.53546e-10 Force max component initial, final = 0.162602 1.40345e-10 Final line search alpha, max atom move = 1 1.40345e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25139 | 0.25139 | 0.25139 | 0.0 | 79.05 Neigh | 0.010951 | 0.010951 | 0.010951 | 0.0 | 3.44 Comm | 0.01332 | 0.01332 | 0.01332 | 0.0 | 4.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.20 Other | | 0.0416 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1797088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797088 -439.03242 -439.03242 -10.407515 16.137494 -69.702721 22.342684 -439.03242 0 1797100 -439.03245 -439.03245 -0.16174871 -4.0699735 -2.0265016 5.611229 -439.03245 0 1797200 -439.03245 -439.03245 0.01912925 -0.90112703 0.52994532 0.42856945 -439.03245 0 1797300 -439.03245 -439.03245 -0.15302042 -0.20544453 -0.062220455 -0.19139628 -439.03245 0 1797400 -439.03245 -439.03245 0.034021156 0.0040242315 0.014181618 0.083857618 -439.03245 0 1797500 -439.03245 -439.03245 0.00021816229 0.0004188557 -2.6058696e-05 0.00026168986 -439.03245 0 1797600 -439.03245 -439.03245 -1.0968267e-08 8.0593312e-11 1.080714e-08 -4.3792534e-08 -439.03245 0 1797700 -439.03245 -439.03245 -1.2032238e-08 -1.0276297e-08 -1.430587e-08 -1.1514548e-08 -439.03245 0 1797750 -439.03245 -439.03245 9.0914448e-10 1.587617e-09 9.7511676e-10 1.646997e-10 -439.03245 0 Loop time of 0.254687 on 1 procs for 662 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 = -439.032419728 -439.032453367 -439.032453367 Force two-norm initial, final = 0.0944817 2.64269e-12 Force max component initial, final = 0.0858497 1.9553e-12 Final line search alpha, max atom move = 1 1.9553e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20637 | 0.20637 | 0.20637 | 0.0 | 81.03 Neigh | 0.0035195 | 0.0035195 | 0.0035195 | 0.0 | 1.38 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 3.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.05 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.22 Other | | 0.03393 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1797750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797750 -439.05242 -439.05242 -87.912964 40.55856 -211.28037 -93.017084 -439.05242 0 1797800 -439.05261 -439.05261 -3.1067269 2.3224059 -10.549238 -1.0933481 -439.05261 0 1797900 -439.05262 -439.05262 -0.22553482 -0.59863113 -0.62304334 0.54507001 -439.05262 0 1798000 -439.05262 -439.05262 -0.0028674198 -0.01962952 -0.0062526604 0.017279921 -439.05262 0 1798100 -439.05262 -439.05262 5.7005955e-07 -0.00018767676 -0.00011139838 0.00030078531 -439.05262 0 1798200 -439.05262 -439.05262 3.2655357e-09 4.9480696e-08 -5.8548096e-09 -3.3829279e-08 -439.05262 0 1798234 -439.05262 -439.05262 1.8756661e-09 -2.9264577e-09 5.726555e-09 2.826901e-09 -439.05262 0 Loop time of 0.206105 on 1 procs for 484 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 = -439.052424425 -439.05261883 -439.05261883 Force two-norm initial, final = 0.292742 1.23155e-11 Force max component initial, final = 0.260221 7.05384e-12 Final line search alpha, max atom move = 1 7.05384e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16271 | 0.16271 | 0.16271 | 0.0 | 78.95 Neigh | 0.008199 | 0.008199 | 0.008199 | 0.0 | 3.98 Comm | 0.0087461 | 0.0087461 | 0.0087461 | 0.0 | 4.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.20 Other | | 0.02594 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1798234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798234 -439.08919 -439.08919 -229.84502 0.52357813 -424.25806 -265.80057 -439.08919 0 1798300 -439.09008 -439.09008 -1.5481235 13.59939 -34.822996 16.579235 -439.09008 0 1798400 -439.0901 -439.0901 -0.17396227 0.026866615 0.62586054 -1.174614 -439.0901 0 1798500 -439.0901 -439.0901 -0.027287982 -0.17955646 -0.069826236 0.16751875 -439.0901 0 1798600 -439.0901 -439.0901 0.0025354009 -0.0038508665 -0.0036097382 0.015066808 -439.0901 0 1798700 -439.0901 -439.0901 4.5695639e-08 2.6591625e-07 1.8797931e-07 -3.1680865e-07 -439.0901 0 1798800 -439.0901 -439.0901 1.3102665e-08 1.8088111e-08 8.5682845e-09 1.2651599e-08 -439.0901 0 1798900 -439.0901 -439.0901 -2.6652527e-09 2.2533515e-09 -6.2595344e-09 -3.9895754e-09 -439.0901 0 1799000 -439.0901 -439.0901 6.8954897e-09 3.7378131e-09 7.3991418e-09 9.5495143e-09 -439.0901 0 1799022 -439.0901 -439.0901 -1.0560715e-09 -8.0328073e-11 2.1133605e-10 -3.2992225e-09 -439.0901 0 Loop time of 0.346062 on 1 procs for 788 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 = -439.089185655 -439.090101201 -439.090101201 Force two-norm initial, final = 0.625853 4.356e-12 Force max component initial, final = 0.522494 4.06254e-12 Final line search alpha, max atom move = 1 4.06254e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26676 | 0.26676 | 0.26676 | 0.0 | 77.08 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 6.06 Comm | 0.014449 | 0.014449 | 0.014449 | 0.0 | 4.18 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.19 Other | | 0.04311 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1799022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799022 -439.13973 -439.13973 -387.25936 -98.592137 -618.53461 -444.65133 -439.13973 0 1799100 -439.14163 -439.14163 -23.694901 -10.800318 -29.299835 -30.984549 -439.14163 0 1799200 -439.14165 -439.14165 0.99296558 -0.447089 -1.2974222 4.7234079 -439.14165 0 1799300 -439.14165 -439.14165 0.77536784 0.6527302 1.0426856 0.63068775 -439.14165 0 1799400 -439.14165 -439.14165 0.0009390809 -0.016542024 0.020355817 -0.00099655097 -439.14165 0 1799500 -439.14165 -439.14165 1.2111059e-05 -0.0024155032 5.0525439e-05 0.0024013109 -439.14165 0 1799518 -439.14165 -439.14165 0.00055085622 -0.00019908582 0.0072561942 -0.0054045397 -439.14165 0 Loop time of 0.23826 on 1 procs for 496 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 = -439.139730142 -439.141650684 -439.141650684 Force two-norm initial, final = 0.959481 1.18623e-05 Force max component initial, final = 0.761628 8.93634e-06 Final line search alpha, max atom move = 1 8.93634e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17174 | 0.17174 | 0.17174 | 0.0 | 72.08 Neigh | 0.028231 | 0.028231 | 0.028231 | 0.0 | 11.85 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 4.42 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.20 Other | | 0.02719 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1799518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799518 -439.19436 -439.19436 -480.99293 -185.07247 -707.86276 -550.04357 -439.19436 0 1799600 -439.19698 -439.19698 -9.4542442 -8.8240904 -12.487964 -7.0506779 -439.19698 0 1799700 -439.197 -439.197 0.19419346 0.40443907 0.4936465 -0.31550519 -439.197 0 1799800 -439.197 -439.197 -0.18311328 -0.18826804 -0.16208958 -0.19898223 -439.197 0 1799900 -439.197 -439.197 0.04221482 0.060849619 0.020145145 0.045649698 -439.197 0 1800000 -439.197 -439.197 0.04312715 0.035453077 0.05608759 0.037840782 -439.197 0 1800100 -439.197 -439.197 0.020519766 0.0084388088 0.04302845 0.01009204 -439.197 0 1800200 -439.197 -439.197 0.0098478615 0.012766339 0.0045992252 0.01217802 -439.197 0 1800300 -439.197 -439.197 -0.0017641926 -0.0023983615 -0.0021604088 -0.00073380757 -439.197 0 1800400 -439.197 -439.197 -7.589308e-06 -8.0297363e-06 -8.3569998e-06 -6.3811878e-06 -439.197 0 1800445 -439.197 -439.197 3.5265393e-08 -2.2612432e-08 6.8202977e-08 6.0205635e-08 -439.197 0 Loop time of 0.420428 on 1 procs for 927 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 = -439.194359367 -439.197001396 -439.197001396 Force two-norm initial, final = 1.14361 1.37153e-10 Force max component initial, final = 0.871402 8.39732e-11 Final line search alpha, max atom move = 1 8.39732e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33412 | 0.33412 | 0.33412 | 0.0 | 79.47 Neigh | 0.017694 | 0.017694 | 0.017694 | 0.0 | 4.21 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 3.92 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.05 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.22 Other | | 0.051 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1800445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800445 -439.24297 -439.24297 -487.41521 -197.46673 -699.87642 -564.90248 -439.24297 0 1800500 -439.24559 -439.24559 2.7411368 5.3806812 2.7098901 0.13283889 -439.24559 0 1800600 -439.24566 -439.24566 -4.6020571 -9.0153171 -6.5751094 1.7842551 -439.24566 0 1800700 -439.24566 -439.24566 -0.03965367 -0.12718359 0.032963161 -0.024740579 -439.24566 0 1800783 -439.24566 -439.24566 0.047865684 0.055217825 0.024020648 0.06435858 -439.24566 0 Loop time of 0.164942 on 1 procs for 338 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 = -439.242974571 -439.245660402 -439.245660402 Force two-norm initial, final = 1.15069 0.00010948 Force max component initial, final = 0.861327 7.91853e-05 Final line search alpha, max atom move = 1 7.91853e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11781 | 0.11781 | 0.11781 | 0.0 | 71.43 Neigh | 0.022042 | 0.022042 | 0.022042 | 0.0 | 13.36 Comm | 0.0072455 | 0.0072455 | 0.0072455 | 0.0 | 4.39 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.16 Other | | 0.01751 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1800783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800783 -439.27885 -439.27885 -423.4535 -137.61539 -624.51281 -508.2323 -439.27885 0 1800800 -439.28071 -439.28071 15.41872 17.086296 35.466702 -6.2968369 -439.28071 0 1800900 -439.28103 -439.28103 1.4449738 -2.1715009 0.077434275 6.4289879 -439.28103 0 1801000 -439.28103 -439.28103 1.6381034 1.0230279 1.9236395 1.9676429 -439.28103 0 1801100 -439.28103 -439.28103 -0.00068693338 0.028867914 -0.02082888 -0.010099834 -439.28103 0 1801200 -439.28103 -439.28103 0.00052819397 0.0011954135 0.0017230455 -0.001333877 -439.28103 0 1801300 -439.28103 -439.28103 0.0048395399 0.0091879567 0.00087960646 0.0044510566 -439.28103 0 1801400 -439.28103 -439.28103 0.00026176376 0.00043993317 0.00022147209 0.000123886 -439.28103 0 1801500 -439.28103 -439.28103 8.7391256e-07 1.2295243e-05 1.0607332e-05 -2.0280837e-05 -439.28103 0 1801600 -439.28103 -439.28103 1.6996041e-08 6.5767403e-08 1.7115854e-08 -3.1895133e-08 -439.28103 0 1801662 -439.28103 -439.28103 4.4713e-09 7.9279361e-09 7.3720937e-09 -1.8861298e-09 -439.28103 0 Loop time of 0.372607 on 1 procs for 879 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 = -439.278845395 -439.281033972 -439.281033972 Force two-norm initial, final = 1.02091 1.41324e-11 Force max component initial, final = 0.76837 9.74999e-12 Final line search alpha, max atom move = 1 9.74999e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29426 | 0.29426 | 0.29426 | 0.0 | 78.97 Neigh | 0.017799 | 0.017799 | 0.017799 | 0.0 | 4.78 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 3.99 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.19 Other | | 0.04482 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1801662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801662 -439.29808 -439.29808 -310.9418 -2.4105822 -533.60847 -396.80634 -439.29808 0 1801700 -439.29948 -439.29948 -18.681254 -73.578879 34.065787 -16.53067 -439.29948 0 1801800 -439.29952 -439.29952 1.4787736 1.5117969 2.7158049 0.20871888 -439.29952 0 1801900 -439.29953 -439.29953 -0.17402081 -0.53209513 -0.26791192 0.27794461 -439.29953 0 1802000 -439.29953 -439.29953 0.017364398 -0.003325435 0.02762111 0.02779752 -439.29953 0 1802100 -439.29953 -439.29953 -0.0037198373 -0.007275612 0.0084017944 -0.012285694 -439.29953 0 1802200 -439.29953 -439.29953 -0.013283063 -0.011367585 -0.017461364 -0.011020239 -439.29953 0 1802300 -439.29953 -439.29953 -0.0011442581 -0.0080262258 -0.00030575548 0.0048992072 -439.29953 0 1802400 -439.29953 -439.29953 0.00010479387 7.459073e-05 0.00014212538 9.7665498e-05 -439.29953 0 1802500 -439.29953 -439.29953 -1.1835706e-08 -6.9751388e-09 -5.1540072e-08 2.3008094e-08 -439.29953 0 1802600 -439.29953 -439.29953 9.5320001e-10 4.3299344e-09 5.5434229e-09 -7.0137573e-09 -439.29953 0 1802689 -439.29953 -439.29953 2.6586418e-10 -3.0724641e-09 5.6532461e-10 3.3047321e-09 -439.29953 0 Loop time of 0.445498 on 1 procs for 1027 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 = -439.29807999 -439.299526948 -439.299526948 Force two-norm initial, final = 0.830167 5.71925e-12 Force max component initial, final = 0.656377 4.06456e-12 Final line search alpha, max atom move = 1 4.06456e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34972 | 0.34972 | 0.34972 | 0.0 | 78.50 Neigh | 0.023206 | 0.023206 | 0.023206 | 0.0 | 5.21 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 4.00 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.04 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.19 Other | | 0.05374 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1802689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802689 -439.29735 -439.29735 -91.569844 301.49717 -412.52246 -163.68425 -439.29735 0 1802700 -439.29797 -439.29797 -21.115814 -19.676109 -8.8410171 -34.830315 -439.29797 0 1802800 -439.298 -439.298 0.44932155 -0.38498847 1.5678125 0.16514057 -439.298 0 1802900 -439.29801 -439.29801 -3.709634 -3.7514129 -1.3677888 -6.0097002 -439.29801 0 1803000 -439.29801 -439.29801 0.047850281 0.056377366 0.070925861 0.016247615 -439.29801 0 1803100 -439.29801 -439.29801 -0.11273472 -0.25094778 -0.17939428 0.092137908 -439.29801 0 1803119 -439.29801 -439.29801 0.0069178789 -1.5870876e-05 0.0049783382 0.015791169 -439.29801 0 Loop time of 0.184597 on 1 procs for 430 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 = -439.297350779 -439.298010486 -439.298010486 Force two-norm initial, final = 0.664985 2.50256e-05 Force max component initial, final = 0.507349 1.94212e-05 Final line search alpha, max atom move = 1 1.94212e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13892 | 0.13892 | 0.13892 | 0.0 | 75.25 Neigh | 0.017499 | 0.017499 | 0.017499 | 0.0 | 9.48 Comm | 0.0076356 | 0.0076356 | 0.0076356 | 0.0 | 4.14 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.18 Other | | 0.02013 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 78 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 : 1803119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803119 -439.27131 -439.27131 278.44065 801.04181 -263.93975 298.21989 -439.27131 0 1803200 -439.27335 -439.27335 -1.6158026 -1.8316729 -6.219626 3.2038911 -439.27335 0 1803300 -439.27337 -439.27337 -0.046666645 0.32822811 0.095961841 -0.56418988 -439.27337 0 1803400 -439.27337 -439.27337 -1.3348858 -3.2915113 1.188055 -1.901201 -439.27337 0 1803500 -439.27337 -439.27337 0.10534694 0.3851425 0.23511616 -0.30421785 -439.27337 0 1803600 -439.27337 -439.27337 0.0027902434 0.13757059 -0.0041254952 -0.12507437 -439.27337 0 1803700 -439.27337 -439.27337 0.027195147 -0.069926958 0.056006104 0.095506295 -439.27337 0 1803778 -439.27337 -439.27337 0.011952205 0.014474674 -0.0024750351 0.023856975 -439.27337 0 Loop time of 0.290794 on 1 procs for 659 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 = -439.271310954 -439.273372064 -439.273372064 Force two-norm initial, final = 1.1125 4.12764e-05 Force max component initial, final = 0.985129 2.93446e-05 Final line search alpha, max atom move = 1 2.93446e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21972 | 0.21972 | 0.21972 | 0.0 | 75.56 Neigh | 0.025527 | 0.025527 | 0.025527 | 0.0 | 8.78 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 4.12 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.18 Other | | 0.03295 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1803778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803778 -439.21795 -439.21795 658.33876 1283.0546 -125.02367 816.98531 -439.21795 0 1803800 -439.22392 -439.22392 88.904995 103.69169 -37.057422 200.08071 -439.22392 0 1803900 -439.22418 -439.22418 -5.1915516 -2.9940311 -6.625611 -5.9550127 -439.22418 0 1804000 -439.22419 -439.22419 -0.50622487 -1.960236 0.24372121 0.1978402 -439.22419 0 1804100 -439.22419 -439.22419 -1.6959918 -4.8034483 0.60945377 -0.89398076 -439.22419 0 1804200 -439.22419 -439.22419 -0.1883689 -0.76982021 0.70821865 -0.50350514 -439.22419 0 1804300 -439.22419 -439.22419 0.0460928 0.044571395 0.083689916 0.010017089 -439.22419 0 1804400 -439.22419 -439.22419 -0.015181895 -0.018060109 -0.010654947 -0.016830629 -439.22419 0 1804426 -439.22419 -439.22419 -0.00064557388 -0.0010195049 0.0026254587 -0.0035426754 -439.22419 0 Loop time of 0.300898 on 1 procs for 648 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 = -439.217949496 -439.224194286 -439.224194286 Force two-norm initial, final = 1.90215 6.12258e-06 Force max component initial, final = 1.57813 4.35883e-06 Final line search alpha, max atom move = 1 4.35883e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22292 | 0.22292 | 0.22292 | 0.0 | 74.08 Neigh | 0.03177 | 0.03177 | 0.03177 | 0.0 | 10.56 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 4.26 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.05 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.18 Other | | 0.0327 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1804426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804426 -439.14531 -439.14531 838.85857 1431.767 -28.894413 1113.7032 -439.14531 0 1804500 -439.15527 -439.15527 -17.955593 -10.495699 -23.705545 -19.665534 -439.15527 0 1804600 -439.15537 -439.15537 -4.9644988 -0.87611633 -14.768537 0.75115741 -439.15537 0 1804700 -439.15538 -439.15538 -0.92545268 -3.7543212 1.4053568 -0.4273937 -439.15538 0 1804800 -439.15538 -439.15538 0.70372338 0.51477226 0.99960324 0.59679465 -439.15538 0 1804900 -439.15538 -439.15538 -0.10752524 0.030001002 -0.2329798 -0.11959692 -439.15538 0 1805000 -439.15538 -439.15538 -0.041154126 0.060999868 -0.08956496 -0.094897285 -439.15538 0 1805100 -439.15538 -439.15538 -0.01001551 0.012619135 -0.019882858 -0.022782808 -439.15538 0 1805200 -439.15538 -439.15538 -0.0070122969 -0.010193981 -0.021819129 0.010976219 -439.15538 0 1805300 -439.15538 -439.15538 -1.960591e-06 -1.2431881e-06 9.5309033e-06 -1.4169488e-05 -439.15538 0 1805400 -439.15538 -439.15538 -6.7028598e-09 -3.9347853e-08 8.8387062e-09 1.0400568e-08 -439.15538 0 1805448 -439.15538 -439.15538 -1.980345e-09 4.9718751e-10 -6.0813211e-09 -3.5690131e-10 -439.15538 0 Loop time of 0.464833 on 1 procs for 1022 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 = -439.145305491 -439.155384726 -439.155384726 Force two-norm initial, final = 2.26653 3.21311e-11 Force max component initial, final = 1.76165 8.20775e-12 Final line search alpha, max atom move = 1 8.20775e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35778 | 0.35778 | 0.35778 | 0.0 | 76.97 Neigh | 0.034766 | 0.034766 | 0.034766 | 0.0 | 7.48 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 4.05 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.04 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.18 Other | | 0.0524 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 143 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 : 1805448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805448 -439.06814 -439.06814 740.98272 1063.859 37.790706 1121.2985 -439.06814 0 1805500 -439.07725 -439.07725 -102.65272 -84.877313 -53.614252 -169.4666 -439.07725 0 1805600 -439.07759 -439.07759 -0.91625646 -1.5684141 -1.8032422 0.6228869 -439.07759 0 1805700 -439.0776 -439.0776 0.34766733 0.23874673 0.23531087 0.56894437 -439.0776 0 1805800 -439.0776 -439.0776 0.012897588 -0.50817718 0.35812617 0.18874377 -439.0776 0 1805900 -439.0776 -439.0776 -0.017650291 0.0047025275 -0.028128204 -0.029525198 -439.0776 0 1806000 -439.0776 -439.0776 -0.073270922 -0.14710863 0.04178415 -0.11448829 -439.0776 0 1806100 -439.0776 -439.0776 -0.027332458 -0.10658636 0.001808496 0.022780488 -439.0776 0 1806200 -439.0776 -439.0776 -0.16203025 -0.24223174 -0.081417849 -0.16244116 -439.0776 0 1806300 -439.0776 -439.0776 -0.00035481205 -0.00076466516 -0.0010935521 0.00079378108 -439.0776 0 1806400 -439.0776 -439.0776 1.2013191e-06 2.625556e-06 -6.7582754e-08 1.0459841e-06 -439.0776 0 1806423 -439.0776 -439.0776 -5.8112447e-06 -5.7411776e-06 -6.0011151e-06 -5.6914415e-06 -439.0776 0 Loop time of 0.414308 on 1 procs for 975 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 = -439.06813808 -439.077604217 -439.077604217 Force two-norm initial, final = 1.94161 1.24411e-08 Force max component initial, final = 1.38031 7.39397e-09 Final line search alpha, max atom move = 1 7.39397e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32023 | 0.32023 | 0.32023 | 0.0 | 77.29 Neigh | 0.030726 | 0.030726 | 0.030726 | 0.0 | 7.42 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 3.98 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.04 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.19 Other | | 0.04593 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1806423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806423 -438.9831 -438.9831 312.94714 57.629841 63.971783 817.2398 -438.9831 0 1806500 -438.98798 -438.98798 -4.2835448 -2.9204933 -13.759863 3.8297222 -438.98798 0 1806600 -438.98804 -438.98804 -3.4981054 -3.4884614 -3.170773 -3.8350817 -438.98804 0 1806700 -438.98806 -438.98806 0.99800766 1.7896988 1.3272928 -0.12296857 -438.98806 0 1806800 -438.98806 -438.98806 0.78978007 0.47298946 1.3392198 0.55713089 -438.98806 0 1806870 -438.98806 -438.98806 -0.055479162 -0.047045942 -0.052310354 -0.067081189 -438.98806 0 Loop time of 0.221245 on 1 procs for 447 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 = -438.983104395 -438.988063507 -438.988063507 Force two-norm initial, final = 1.04997 0.000158496 Force max component initial, final = 1.00648 8.2601e-05 Final line search alpha, max atom move = 1 8.2601e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14918 | 0.14918 | 0.14918 | 0.0 | 67.43 Neigh | 0.04025 | 0.04025 | 0.04025 | 0.0 | 18.19 Comm | 0.0099726 | 0.0099726 | 0.0099726 | 0.0 | 4.51 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.16 Other | | 0.02143 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1806870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806870 -438.87703 -438.87703 -95.321862 -863.08371 35.858514 541.25961 -438.87703 0 1806900 -438.87909 -438.87909 -18.766007 -21.875709 -24.59074 -9.8315715 -438.87909 0 1807000 -438.87919 -438.87919 6.4099429 16.873013 2.3538276 0.0029886036 -438.87919 0 1807100 -438.87921 -438.87921 0.45876177 2.9441777 -1.6864765 0.11858408 -438.87921 0 1807200 -438.87921 -438.87921 0.05350247 0.081866946 0.051271904 0.027368559 -438.87921 0 1807300 -438.87921 -438.87921 -0.08294216 -0.11580529 -0.084593229 -0.04842796 -438.87921 0 1807400 -438.87921 -438.87921 -0.00091717986 0.0030148143 -0.029190473 0.023424119 -438.87921 0 1807500 -438.87921 -438.87921 0.023797171 0.021883792 0.035332131 0.014175591 -438.87921 0 1807600 -438.87921 -438.87921 -0.0052063859 -0.0056731066 -0.0070551776 -0.0028908734 -438.87921 0 1807700 -438.87921 -438.87921 1.0705925e-06 0.00017973588 -0.00019706675 2.054265e-05 -438.87921 0 1807800 -438.87921 -438.87921 3.0199188e-06 2.7998034e-06 1.6900183e-06 4.5699348e-06 -438.87921 0 1807900 -438.87921 -438.87921 -5.0179591e-09 -1.3722305e-08 -3.6221278e-09 2.2905552e-09 -438.87921 0 1808000 -438.87921 -438.87921 -3.891133e-10 -2.8637897e-10 -1.4001895e-09 5.1922857e-10 -438.87921 0 1808004 -438.87921 -438.87921 2.7152609e-09 3.425063e-09 2.5953454e-09 2.1253744e-09 -438.87921 0 Loop time of 0.485055 on 1 procs for 1134 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 = -438.87703297 -438.879214495 -438.879214495 Force two-norm initial, final = 1.26515 6.05089e-12 Force max component initial, final = 1.06314 4.22256e-12 Final line search alpha, max atom move = 1 4.22256e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38095 | 0.38095 | 0.38095 | 0.0 | 78.54 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 5.53 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 3.97 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.04 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.19 Other | | 0.05692 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 125 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 : 1808004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808004 -438.75891 -438.75891 -193.18327 -1101.4897 -11.4685 533.40836 -438.75891 0 1808100 -438.76106 -438.76106 9.7582913 21.904731 10.735634 -3.365491 -438.76106 0 1808200 -438.76109 -438.76109 -2.1921439 -0.31040923 -3.1341492 -3.1318734 -438.76109 0 1808300 -438.76109 -438.76109 -0.11044677 0.064152892 -0.34950906 -0.045984129 -438.76109 0 1808400 -438.76109 -438.76109 0.10342794 0.14401812 0.15365237 0.012613325 -438.76109 0 1808500 -438.76109 -438.76109 0.041757591 0.0600003 0.065027604 0.00024486982 -438.76109 0 1808600 -438.76109 -438.76109 0.00079062574 -0.0004546116 0.0026347142 0.00019177464 -438.76109 0 1808700 -438.76109 -438.76109 0.0010595383 0.00076555912 0.0021587113 0.00025434446 -438.76109 0 1808787 -438.76109 -438.76109 -4.8041881e-07 2.0079162e-06 2.6439876e-06 -6.0931602e-06 -438.76109 0 Loop time of 0.360213 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 = -438.758912682 -438.76108943 -438.76108943 Force two-norm initial, final = 1.51402 8.68211e-09 Force max component initial, final = 1.35672 7.49986e-09 Final line search alpha, max atom move = 1 7.49986e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27818 | 0.27818 | 0.27818 | 0.0 | 77.23 Neigh | 0.024621 | 0.024621 | 0.024621 | 0.0 | 6.83 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 3.99 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.20 Other | | 0.0422 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1808787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808787 -438.64802 -438.64802 -80.319694 -900.49273 -8.2292519 667.7629 -438.64802 0 1808800 -438.65023 -438.65023 -36.209839 -33.538739 -27.686101 -47.404678 -438.65023 0 1808900 -438.65069 -438.65069 -1.9379108 -3.4260326 -5.3107511 2.9230514 -438.65069 0 1809000 -438.65072 -438.65072 0.4868948 0.43894709 0.49828943 0.52344789 -438.65072 0 1809100 -438.65072 -438.65072 0.73714895 1.8956287 1.780498 -1.4646798 -438.65072 0 1809200 -438.65072 -438.65072 0.047141336 -0.032811853 0.24912062 -0.074884762 -438.65072 0 1809300 -438.65072 -438.65072 -0.0020090276 0.0087734225 -0.10359042 0.08878991 -438.65072 0 1809400 -438.65072 -438.65072 0.00351983 0.014213082 0.0048278198 -0.0084814124 -438.65072 0 1809500 -438.65072 -438.65072 -8.4015483e-05 0.00013598411 0.00014870154 -0.0005367321 -438.65072 0 1809600 -438.65072 -438.65072 -1.4360488e-05 -1.1167218e-05 -1.6780634e-05 -1.5133611e-05 -438.65072 0 1809690 -438.65072 -438.65072 1.7598195e-07 -6.0739087e-07 8.1812609e-07 3.1721063e-07 -438.65072 0 Loop time of 0.406447 on 1 procs for 903 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 = -438.648016479 -438.650719813 -438.650719813 Force two-norm initial, final = 1.39277 1.32322e-09 Force max component initial, final = 1.10902 1.00723e-09 Final line search alpha, max atom move = 1 1.00723e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3142 | 0.3142 | 0.3142 | 0.0 | 77.30 Neigh | 0.026732 | 0.026732 | 0.026732 | 0.0 | 6.58 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 4.10 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.06 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.19 Other | | 0.04789 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 119 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 : 1809690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809690 -438.55379 -438.55379 84.987893 -577.19905 27.742643 804.42009 -438.55379 0 1809700 -438.55605 -438.55605 -75.083452 -108.75632 -47.976496 -68.517541 -438.55605 0 1809800 -438.55697 -438.55697 -59.214774 -64.637672 -100.10574 -12.900908 -438.55697 0 1809900 -438.55701 -438.55701 -1.1319915 -1.0541734 -0.23202351 -2.1097775 -438.55701 0 1810000 -438.55703 -438.55703 -0.63508228 -1.351083 1.2737355 -1.8278994 -438.55703 0 1810100 -438.55703 -438.55703 0.20656157 0.32323196 0.2513189 0.045133844 -438.55703 0 1810200 -438.55703 -438.55703 0.043976295 0.021193209 0.031470193 0.079265484 -438.55703 0 1810300 -438.55703 -438.55703 0.12891831 0.16015366 0.17436511 0.052236164 -438.55703 0 1810400 -438.55703 -438.55703 0.057245856 0.037070781 0.070623736 0.064043051 -438.55703 0 1810500 -438.55703 -438.55703 -0.010932323 -0.010797564 -0.012836957 -0.0091624488 -438.55703 0 1810600 -438.55703 -438.55703 -8.0840518e-05 -0.0001323017 -1.641417e-05 -9.3805684e-05 -438.55703 0 1810700 -438.55703 -438.55703 4.6246128e-07 3.4547735e-07 5.8051142e-07 4.6139508e-07 -438.55703 0 1810800 -438.55703 -438.55703 1.1321677e-08 1.2558581e-08 1.1002237e-08 1.0404213e-08 -438.55703 0 1810801 -438.55703 -438.55703 -3.7414595e-10 1.1553458e-09 4.516787e-10 -2.7294623e-09 -438.55703 0 Loop time of 0.524995 on 1 procs for 1111 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 = -438.553794126 -438.557031217 -438.557031217 Force two-norm initial, final = 1.23974 5.98071e-12 Force max component initial, final = 0.990664 3.36001e-12 Final line search alpha, max atom move = 1 3.36001e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39538 | 0.39538 | 0.39538 | 0.0 | 75.31 Neigh | 0.048054 | 0.048054 | 0.048054 | 0.0 | 9.15 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 4.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.04 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.18 Other | | 0.05885 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 202 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 : 1810801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810801 -438.47923 -438.47923 169.74532 -363.94981 50.684103 822.50167 -438.47923 0 1810900 -438.48232 -438.48232 20.040299 37.508 33.22824 -10.615344 -438.48232 0 1811000 -438.48237 -438.48237 -9.5242688 -12.130963 -4.2306346 -12.211208 -438.48237 0 1811100 -438.48239 -438.48239 -0.11532323 -1.1437716 -0.62300584 1.4208078 -438.48239 0 1811200 -438.48239 -438.48239 0.05660027 -0.034075056 0.24857729 -0.044701426 -438.48239 0 1811300 -438.48239 -438.48239 0.18217845 0.16423795 0.04439502 0.33790238 -438.48239 0 1811400 -438.48239 -438.48239 0.032725932 -0.01239905 0.0055530932 0.10502375 -438.48239 0 1811496 -438.48239 -438.48239 0.016373128 -0.0072736933 0.0066833625 0.049709715 -438.48239 0 Loop time of 0.36143 on 1 procs for 695 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 = -438.479233618 -438.4823877 -438.4823877 Force two-norm initial, final = 1.133 7.04116e-05 Force max component initial, final = 1.01301 6.12057e-05 Final line search alpha, max atom move = 1 6.12057e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.259 | 0.259 | 0.259 | 0.0 | 71.66 Neigh | 0.048466 | 0.048466 | 0.048466 | 0.0 | 13.41 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 4.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.16 Other | | 0.03801 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1811496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811496 -438.4231 -438.4231 208.79919 -215.17007 63.233115 778.33454 -438.4231 0 1811500 -438.42362 -438.42362 -217.75505 -179.76268 -547.77353 74.271048 -438.42362 0 1811600 -438.42578 -438.42578 26.73087 4.8589959 40.603686 34.729929 -438.42578 0 1811700 -438.42582 -438.42582 -0.8376623 -0.95139051 -0.10725898 -1.4543374 -438.42582 0 1811800 -438.42582 -438.42582 0.010397097 -0.29408703 0.12917526 0.19610306 -438.42582 0 1811900 -438.42582 -438.42582 -0.13640653 -0.02588805 0.0041707228 -0.38750227 -438.42582 0 1812000 -438.42582 -438.42582 0.0075992263 0.022358893 -0.013596013 0.014034799 -438.42582 0 1812100 -438.42582 -438.42582 0.08032106 0.097787937 0.076159248 0.067015995 -438.42582 0 1812200 -438.42582 -438.42582 0.00018407336 -0.02232936 0.0079059764 0.014975604 -438.42582 0 1812300 -438.42582 -438.42582 -7.7364851e-08 -5.1435925e-06 3.9425309e-06 9.6896702e-07 -438.42582 0 1812400 -438.42582 -438.42582 1.9260459e-08 2.3825022e-07 -8.0410468e-08 -1.0005838e-07 -438.42582 0 1812500 -438.42582 -438.42582 3.9018572e-09 2.6038305e-08 -2.4087962e-08 9.755228e-09 -438.42582 0 1812579 -438.42582 -438.42582 -1.3253909e-09 -8.2785892e-10 -1.6189554e-09 -1.5293584e-09 -438.42582 0 Loop time of 0.496002 on 1 procs for 1083 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 = -438.423104834 -438.425824684 -438.425824684 Force two-norm initial, final = 1.02162 3.26092e-12 Force max component initial, final = 0.95873 1.99431e-12 Final line search alpha, max atom move = 1 1.99431e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38467 | 0.38467 | 0.38467 | 0.0 | 77.55 Neigh | 0.034372 | 0.034372 | 0.034372 | 0.0 | 6.93 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 3.98 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.04 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.18 Other | | 0.05615 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 144 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 : 1812579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812579 -438.38311 -438.38311 214.80452 -103.05071 64.331834 683.13245 -438.38311 0 1812600 -438.38492 -438.38492 4.3051704 14.451318 -16.981584 15.445778 -438.38492 0 1812700 -438.38515 -438.38515 9.8675028 12.271629 12.930078 4.4008012 -438.38515 0 1812800 -438.38517 -438.38517 -4.0799193 -0.31028866 -5.7447124 -6.1847567 -438.38517 0 1812900 -438.38517 -438.38517 6.6156646 1.9296103 8.6010144 9.3163691 -438.38517 0 1813000 -438.38517 -438.38517 0.16235447 0.052715253 0.31419171 0.12015643 -438.38517 0 1813100 -438.38517 -438.38517 0.014132186 0.02224818 0.011158866 0.0089895128 -438.38517 0 1813200 -438.38517 -438.38517 0.0022297204 0.0020432288 0.0019254089 0.0027205235 -438.38517 0 1813300 -438.38517 -438.38517 0.00011980552 -0.00093468303 0.00035193561 0.00094216398 -438.38517 0 1813366 -438.38517 -438.38517 4.6180314e-05 4.429632e-06 7.8346736e-05 5.5764574e-05 -438.38517 0 Loop time of 0.375221 on 1 procs for 787 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 = -438.383106495 -438.385171434 -438.385171434 Force two-norm initial, final = 0.876791 1.19135e-07 Force max component initial, final = 0.841582 9.65282e-08 Final line search alpha, max atom move = 1 9.65282e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28073 | 0.28073 | 0.28073 | 0.0 | 74.82 Neigh | 0.036736 | 0.036736 | 0.036736 | 0.0 | 9.79 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 4.23 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.18 Other | | 0.04104 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1813366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813366 -438.35646 -438.35646 183.59022 -39.864638 54.888916 535.74638 -438.35646 0 1813400 -438.35759 -438.35759 -8.730551 -14.742975 -13.498521 2.0498421 -438.35759 0 1813500 -438.35773 -438.35773 13.751237 17.616135 12.438169 11.199406 -438.35773 0 1813600 -438.35773 -438.35773 -6.003182 -3.7208587 -7.3048696 -6.9838177 -438.35773 0 1813700 -438.35774 -438.35774 -0.14585012 0.029086855 0.099748164 -0.56638538 -438.35774 0 1813800 -438.35774 -438.35774 -0.44413733 -1.3019832 0.50874913 -0.53917787 -438.35774 0 1813900 -438.35774 -438.35774 -0.0041204361 -0.0058424697 -0.0036610454 -0.0028577932 -438.35774 0 1814000 -438.35774 -438.35774 -0.0019678273 -0.0015541851 -0.0021095698 -0.0022397268 -438.35774 0 1814088 -438.35774 -438.35774 -1.4833082e-06 0.00018009754 -0.00019837876 1.3831301e-05 -438.35774 0 Loop time of 0.351265 on 1 procs for 722 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 = -438.356461858 -438.357737315 -438.357737315 Force two-norm initial, final = 0.683204 3.35499e-07 Force max component initial, final = 0.660102 2.44449e-07 Final line search alpha, max atom move = 1 2.44449e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26196 | 0.26196 | 0.26196 | 0.0 | 74.58 Neigh | 0.033809 | 0.033809 | 0.033809 | 0.0 | 9.63 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 4.25 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.04 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.17 Other | | 0.03982 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1814088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814088 -438.34058 -438.34058 133.68224 -6.3021254 41.466937 365.8819 -438.34058 0 1814100 -438.34101 -438.34101 -49.639645 -8.8167248 -80.346284 -59.755927 -438.34101 0 1814200 -438.34119 -438.34119 4.6784658 4.7073096 5.9098449 3.418243 -438.34119 0 1814300 -438.34119 -438.34119 5.0802584 4.4494631 1.7974896 8.9938226 -438.34119 0 1814400 -438.3412 -438.3412 0.24636444 0.90743047 0.95279728 -1.1211344 -438.3412 0 1814500 -438.3412 -438.3412 0.13933463 0.1589708 0.17502718 0.084005918 -438.3412 0 1814537 -438.3412 -438.3412 -0.0075191464 -0.015111128 0.0063455172 -0.013791829 -438.3412 0 Loop time of 0.218942 on 1 procs for 449 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 = -438.340584499 -438.341196899 -438.341196899 Force two-norm initial, final = 0.466494 6.02263e-05 Force max component initial, final = 0.450861 1.86233e-05 Final line search alpha, max atom move = 1 1.86233e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15605 | 0.15605 | 0.15605 | 0.0 | 71.28 Neigh | 0.029316 | 0.029316 | 0.029316 | 0.0 | 13.39 Comm | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 4.40 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.17 Other | | 0.02348 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 124 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 : 1814537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814537 -438.33362 -438.33362 70.356144 6.8812843 22.882279 181.30487 -438.33362 0 1814600 -438.3338 -438.3338 -16.195294 -33.989428 -11.375687 -3.2207666 -438.3338 0 1814700 -438.33381 -438.33381 0.67856326 0.69066334 0.68574949 0.65927693 -438.33381 0 1814800 -438.33381 -438.33381 0.24912387 0.056632418 0.22633055 0.46440865 -438.33381 0 1814900 -438.33381 -438.33381 0.10825102 -0.037484018 0.18512238 0.1771147 -438.33381 0 1815000 -438.33381 -438.33381 0.0066242166 -0.00013779231 0.030001622 -0.0099911793 -438.33381 0 1815100 -438.33381 -438.33381 -0.00010346817 0.00043685305 0.0012789649 -0.0020262225 -438.33381 0 1815200 -438.33381 -438.33381 -0.0030496215 -0.0030170407 -0.0028175307 -0.0033142931 -438.33381 0 1815300 -438.33381 -438.33381 2.4298106e-08 2.7975926e-05 -3.9039487e-05 1.1136456e-05 -438.33381 0 1815400 -438.33381 -438.33381 3.8525893e-08 1.7429322e-07 -7.3222746e-08 1.4507207e-08 -438.33381 0 1815500 -438.33381 -438.33381 3.1856926e-09 -1.4391175e-10 2.0626252e-08 -1.0925263e-08 -438.33381 0 1815564 -438.33381 -438.33381 2.2778272e-09 1.1616802e-09 3.289159e-09 2.3826425e-09 -438.33381 0 Loop time of 0.43442 on 1 procs for 1027 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 = -438.333617507 -438.333808696 -438.333808696 Force two-norm initial, final = 0.233364 5.6085e-12 Force max component initial, final = 0.223433 4.05359e-12 Final line search alpha, max atom move = 1 4.05359e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35041 | 0.35041 | 0.35041 | 0.0 | 80.66 Neigh | 0.011805 | 0.011805 | 0.011805 | 0.0 | 2.72 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 3.88 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.04 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.19 Other | | 0.05432 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1815564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815564 -438.33456 -438.33456 -8.1272318 -1.3861362 -2.8030981 -20.192461 -438.33456 0 1815600 -438.33462 -438.33462 2.5393728 2.6366133 2.4561805 2.5253248 -438.33462 0 1815700 -438.33462 -438.33462 -0.49208815 -0.2571188 0.062819607 -1.2819653 -438.33462 0 1815800 -438.33462 -438.33462 0.28381362 0.33357026 0.26919647 0.24867414 -438.33462 0 1815900 -438.33462 -438.33462 0.075226381 0.21773021 0.069310021 -0.061361088 -438.33462 0 1816000 -438.33462 -438.33462 -0.078948052 -0.1884497 -0.24680493 0.19841048 -438.33462 0 1816100 -438.33462 -438.33462 -0.057886768 -0.078600882 -0.0039845929 -0.09107483 -438.33462 0 1816200 -438.33462 -438.33462 -0.091988249 -0.24545444 -0.022808502 -0.0077018033 -438.33462 0 1816300 -438.33462 -438.33462 -0.020236123 -0.0010206326 -0.059218673 -0.0004690617 -438.33462 0 1816400 -438.33462 -438.33462 -0.028289995 -0.039686201 -0.020997681 -0.024186102 -438.33462 0 1816463 -438.33462 -438.33462 0.0041681006 0.0037988932 0.0028356246 0.005869784 -438.33462 0 Loop time of 0.372207 on 1 procs for 899 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 = -438.334559982 -438.334621486 -438.334621486 Force two-norm initial, final = 0.0423928 1.00981e-05 Force max component initial, final = 0.0248854 7.234e-06 Final line search alpha, max atom move = 1 7.234e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3013 | 0.3013 | 0.3013 | 0.0 | 80.95 Neigh | 0.010394 | 0.010394 | 0.010394 | 0.0 | 2.79 Comm | 0.014438 | 0.014438 | 0.014438 | 0.0 | 3.88 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.05 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.20 Other | | 0.04514 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1816463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816463 -438.34351 -438.34351 -81.512268 -4.8813564 -26.226866 -213.42858 -438.34351 0 1816500 -438.34374 -438.34374 -3.2999824 6.2397193 -35.998721 19.859055 -438.34374 0 1816600 -438.34375 -438.34375 -0.16726626 -4.2452465 4.5812705 -0.83782279 -438.34375 0 1816700 -438.34375 -438.34375 -2.1423924 3.7530713 -4.0322043 -6.1480442 -438.34375 0 1816800 -438.34376 -438.34376 -0.0061776594 0.0057070274 -0.014788117 -0.009451889 -438.34376 0 1816900 -438.34376 -438.34376 -2.9722512e-05 -1.8083199e-05 -0.00027824731 0.00020716297 -438.34376 0 1816988 -438.34376 -438.34376 -4.7238163e-06 -4.2266005e-06 -4.9282655e-06 -5.0165829e-06 -438.34376 0 Loop time of 0.236893 on 1 procs for 525 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 = -438.343508955 -438.343755377 -438.343755377 Force two-norm initial, final = 0.273416 1.14487e-08 Force max component initial, final = 0.263031 6.18258e-09 Final line search alpha, max atom move = 1 6.18258e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18009 | 0.18009 | 0.18009 | 0.0 | 76.02 Neigh | 0.019295 | 0.019295 | 0.019295 | 0.0 | 8.14 Comm | 0.0098639 | 0.0098639 | 0.0098639 | 0.0 | 4.16 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.05 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.18 Other | | 0.02709 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1816988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816988 -438.36164 -438.36164 -136.23946 14.615818 -41.405471 -381.92871 -438.36164 0 1817000 -438.36217 -438.36217 -13.234511 -1.6522895 26.013938 -64.065183 -438.36217 0 1817100 -438.36233 -438.36233 -12.055156 -8.3990707 -18.805602 -8.9607961 -438.36233 0 1817200 -438.36234 -438.36234 0.93381786 -0.41472566 1.4943633 1.7218159 -438.36234 0 1817300 -438.36234 -438.36234 -0.85479012 -1.376825 -0.71945085 -0.46809455 -438.36234 0 1817400 -438.36234 -438.36234 0.074927278 0.073153853 -0.0266087 0.17823668 -438.36234 0 1817431 -438.36234 -438.36234 -0.025458833 -0.021543759 -0.0091789753 -0.045653764 -438.36234 0 Loop time of 0.202498 on 1 procs for 443 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 = -438.361643951 -438.362340619 -438.362340619 Force two-norm initial, final = 0.486588 8.0167e-05 Force max component initial, final = 0.470667 5.62637e-05 Final line search alpha, max atom move = 1 5.62637e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14869 | 0.14869 | 0.14869 | 0.0 | 73.43 Neigh | 0.022903 | 0.022903 | 0.022903 | 0.0 | 11.31 Comm | 0.0087054 | 0.0087054 | 0.0087054 | 0.0 | 4.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.05 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.18 Other | | 0.02174 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1817431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817431 -438.39089 -438.39089 -175.46891 55.454804 -51.718237 -530.1433 -438.39089 0 1817500 -438.39219 -438.39219 -7.8695433 -7.1880445 -9.5937142 -6.8268714 -438.39219 0 1817600 -438.39224 -438.39224 0.11591126 -0.17783408 -0.12049099 0.64605887 -438.39224 0 1817700 -438.39224 -438.39224 -0.26170944 -0.68705856 -0.51468909 0.41661934 -438.39224 0 1817800 -438.39224 -438.39224 0.14652898 0.4497014 -0.24056283 0.23044837 -438.39224 0 1817900 -438.39224 -438.39224 0.046408333 0.038247611 0.17706586 -0.076088469 -438.39224 0 1818000 -438.39224 -438.39224 0.0093527221 0.017009231 0.012912324 -0.0018633893 -438.39224 0 1818086 -438.39224 -438.39224 0.017927269 0.024650804 0.011745946 0.017385058 -438.39224 0 Loop time of 0.291976 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 = -438.390891704 -438.392236895 -438.392236895 Force two-norm initial, final = 0.676955 4.72832e-05 Force max component initial, final = 0.653259 3.03685e-05 Final line search alpha, max atom move = 1 3.03685e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22512 | 0.22512 | 0.22512 | 0.0 | 77.10 Neigh | 0.021251 | 0.021251 | 0.021251 | 0.0 | 7.28 Comm | 0.011762 | 0.011762 | 0.011762 | 0.0 | 4.03 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.18 Other | | 0.03323 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1818086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818086 -438.43385 -438.43385 -190.97705 131.48942 -56.884866 -647.5357 -438.43385 0 1818100 -438.43547 -438.43547 -37.080587 -27.547957 -94.166776 10.472971 -438.43547 0 1818200 -438.43589 -438.43589 16.157328 18.664501 -5.772455 35.579939 -438.43589 0 1818300 -438.43591 -438.43591 0.35800214 0.61810006 -0.45128863 0.907195 -438.43591 0 1818400 -438.43591 -438.43591 -0.017421736 -0.31430507 0.17537862 0.086661237 -438.43591 0 1818500 -438.43591 -438.43591 0.032670606 0.0048143912 0.029262093 0.063935335 -438.43591 0 1818600 -438.43591 -438.43591 0.072675981 0.17434863 0.010763771 0.032915544 -438.43591 0 1818700 -438.43591 -438.43591 0.0030300901 0.0022370127 0.0049277025 0.0019255551 -438.43591 0 1818710 -438.43591 -438.43591 0.0083105293 0.020579403 0.0069236381 -0.0025714526 -438.43591 0 Loop time of 0.286905 on 1 procs for 624 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 = -438.433853634 -438.435907031 -438.435907031 Force two-norm initial, final = 0.83704 2.84995e-05 Force max component initial, final = 0.797818 2.53472e-05 Final line search alpha, max atom move = 1 2.53472e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21145 | 0.21145 | 0.21145 | 0.0 | 73.70 Neigh | 0.031749 | 0.031749 | 0.031749 | 0.0 | 11.07 Comm | 0.011923 | 0.011923 | 0.011923 | 0.0 | 4.16 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.17 Other | | 0.03116 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1818710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818710 -438.49342 -438.49342 -170.54001 254.65758 -52.060013 -714.21761 -438.49342 0 1818800 -438.49594 -438.49594 30.564321 17.245947 12.646131 61.800884 -438.49594 0 1818900 -438.496 -438.496 -1.5004732 -1.3436026 -0.88451721 -2.2732996 -438.496 0 1819000 -438.49601 -438.49601 -0.57969681 -0.96597502 -0.5189639 -0.25415151 -438.49601 0 1819100 -438.49601 -438.49601 0.99412832 -0.30403996 0.98694612 2.2994788 -438.49601 0 1819200 -438.49601 -438.49601 0.25927943 0.42147577 0.34167724 0.014685273 -438.49601 0 1819300 -438.49601 -438.49601 0.18461116 0.016191792 0.21543011 0.32221158 -438.49601 0 1819400 -438.49601 -438.49601 0.12314363 0.16244583 -0.0049317295 0.21191678 -438.49601 0 1819500 -438.49601 -438.49601 0.01780549 0.028875057 0.016665388 0.0078760263 -438.49601 0 1819600 -438.49601 -438.49601 0.014180126 -0.028878852 0.029981921 0.041437308 -438.49601 0 1819645 -438.49601 -438.49601 -0.020161247 -0.033210393 -0.014014318 -0.013259029 -438.49601 0 Loop time of 0.412532 on 1 procs for 935 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 = -438.49341886 -438.496008859 -438.496008859 Force two-norm initial, final = 0.95682 5.58499e-05 Force max component initial, final = 0.879851 4.08942e-05 Final line search alpha, max atom move = 1 4.08942e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31661 | 0.31661 | 0.31661 | 0.0 | 76.75 Neigh | 0.031318 | 0.031318 | 0.031318 | 0.0 | 7.59 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 4.07 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.18 Other | | 0.04691 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1819645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819645 -438.57162 -438.57162 -121.68608 408.48649 -37.222351 -736.32238 -438.57162 0 1819700 -438.5744 -438.5744 17.486903 18.85778 17.708587 15.894341 -438.5744 0 1819800 -438.57451 -438.57451 -1.560407 -2.3882218 -2.4891404 0.19614135 -438.57451 0 1819900 -438.57453 -438.57453 6.1158372 12.085378 2.6796615 3.5824721 -438.57453 0 1820000 -438.57453 -438.57453 4.8494537 3.0048725 6.0872321 5.4562566 -438.57453 0 1820100 -438.57453 -438.57453 -0.33091571 0.97985388 -0.2906362 -1.6819648 -438.57453 0 1820200 -438.57453 -438.57453 0.005987039 -0.067449056 -0.0033612606 0.088771434 -438.57453 0 1820300 -438.57453 -438.57453 0.00017146521 3.0122224e-05 -0.00060522331 0.0010894967 -438.57453 0 1820400 -438.57453 -438.57453 -0.00010994436 -0.00014486906 -7.8976611e-05 -0.00010598742 -438.57453 0 1820452 -438.57453 -438.57453 4.2342509e-09 6.4628562e-08 -9.7216125e-09 -4.2204196e-08 -438.57453 0 Loop time of 0.379549 on 1 procs for 807 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 = -438.571619172 -438.574531422 -438.574531422 Force two-norm initial, final = 1.05726 1.2072e-10 Force max component initial, final = 0.906956 7.95607e-11 Final line search alpha, max atom move = 1 7.95607e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27929 | 0.27929 | 0.27929 | 0.0 | 73.59 Neigh | 0.041338 | 0.041338 | 0.041338 | 0.0 | 10.89 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 4.35 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.04 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.17 Other | | 0.04159 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 180 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 : 1820452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820452 -438.66914 -438.66914 -23.390568 640.68711 -12.672422 -698.18639 -438.66914 0 1820500 -438.67186 -438.67186 -42.020085 -58.476541 -29.034944 -38.548768 -438.67186 0 1820600 -438.672 -438.672 8.2435415 0.37358549 46.594659 -22.23762 -438.672 0 1820700 -438.67201 -438.67201 -6.2790762 -5.4864799 -4.6610614 -8.6896872 -438.67201 0 1820800 -438.67201 -438.67201 -0.54556574 -0.46195681 -0.50397709 -0.67076331 -438.67201 0 1820900 -438.67201 -438.67201 -0.15893876 -0.23897906 -0.16280494 -0.075032283 -438.67201 0 1821000 -438.67201 -438.67201 -0.031288463 -0.07711248 0.011558119 -0.028311029 -438.67201 0 1821100 -438.67201 -438.67201 -0.016364419 -0.035745217 0.0093924794 -0.02274052 -438.67201 0 1821200 -438.67201 -438.67201 -0.0024245282 -0.0030026182 -0.0019575204 -0.0023134462 -438.67201 0 1821300 -438.67201 -438.67201 1.6878579e-06 1.6455874e-06 1.8412882e-06 1.5766981e-06 -438.67201 0 1821370 -438.67201 -438.67201 -6.4546452e-09 -2.5409117e-09 3.6836388e-10 -1.7191388e-08 -438.67201 0 Loop time of 0.401176 on 1 procs for 918 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 = -438.669141612 -438.672009838 -438.672009838 Force two-norm initial, final = 1.18178 4.08412e-11 Force max component initial, final = 0.859881 2.11823e-11 Final line search alpha, max atom move = 1 2.11823e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30177 | 0.30177 | 0.30177 | 0.0 | 75.22 Neigh | 0.03313 | 0.03313 | 0.03313 | 0.0 | 8.26 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 4.33 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.05 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.19 Other | | 0.04792 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1821370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821370 -438.78283 -438.78283 125.71335 948.67424 16.128063 -587.66225 -438.78283 0 1821400 -438.78509 -438.78509 18.793612 -6.5103527 7.2045504 55.686637 -438.78509 0 1821500 -438.78527 -438.78527 -1.9809872 -2.2351081 -2.6548047 -1.0530488 -438.78527 0 1821600 -438.78529 -438.78529 1.1493433 0.13975991 3.1743571 0.13391294 -438.78529 0 1821700 -438.78529 -438.78529 0.79815412 1.0330557 0.65922051 0.70218619 -438.78529 0 1821800 -438.78529 -438.78529 0.030190328 -0.0012236815 0.086433554 0.0053611112 -438.78529 0 1821900 -438.78529 -438.78529 0.21623454 0.086686064 0.20546281 0.35655475 -438.78529 0 1822000 -438.78529 -438.78529 0.031557588 0.052814079 0.0017930607 0.040065625 -438.78529 0 1822100 -438.78529 -438.78529 0.0048509097 0.013438447 0.005546492 -0.0044322101 -438.78529 0 1822200 -438.78529 -438.78529 1.0822537e-05 4.1989891e-05 -3.7105894e-06 -5.8116899e-06 -438.78529 0 1822300 -438.78529 -438.78529 6.2306324e-07 -1.2321596e-05 1.1252474e-05 2.9383112e-06 -438.78529 0 1822308 -438.78529 -438.78529 1.7287793e-05 2.4560617e-06 1.5479935e-05 3.3927383e-05 -438.78529 0 Loop time of 0.402649 on 1 procs for 938 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 = -438.782834388 -438.785291747 -438.785291747 Force two-norm initial, final = 1.38263 4.61334e-08 Force max component initial, final = 1.16831 4.18087e-08 Final line search alpha, max atom move = 1 4.18087e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29925 | 0.29925 | 0.29925 | 0.0 | 74.32 Neigh | 0.039783 | 0.039783 | 0.039783 | 0.0 | 9.88 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 4.26 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.05 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.19 Other | | 0.04551 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 170 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 : 1822308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822308 -438.90153 -438.90153 192.49349 1081.0131 3.9239559 -507.45654 -438.90153 0 1822400 -438.90365 -438.90365 -13.002384 -9.7789842 -22.845682 -6.382487 -438.90365 0 1822500 -438.9037 -438.9037 -5.0152941 -7.0315719 -8.4079696 0.3936592 -438.9037 0 1822600 -438.90371 -438.90371 1.1273946 0.51846437 1.273446 1.5902734 -438.90371 0 1822700 -438.90371 -438.90371 0.016693372 -0.21502593 0.20059163 0.064514411 -438.90371 0 1822800 -438.90371 -438.90371 0.024714886 0.025366981 0.066587521 -0.017809844 -438.90371 0 1822900 -438.90371 -438.90371 0.014310003 0.018775235 0.015936366 0.0082184082 -438.90371 0 1823000 -438.90371 -438.90371 0.0096372336 0.0099441691 0.002672613 0.016294919 -438.90371 0 1823100 -438.90371 -438.90371 0.0037944127 0.0032095891 0.0059440884 0.0022295606 -438.90371 0 1823200 -438.90371 -438.90371 0.00015837418 0.00011644939 8.6009575e-05 0.00027266358 -438.90371 0 1823300 -438.90371 -438.90371 2.2481706e-05 3.0155536e-05 5.7182695e-05 -1.9893115e-05 -438.90371 0 1823304 -438.90371 -438.90371 2.8132572e-05 1.6299345e-05 3.6850289e-05 3.1248083e-05 -438.90371 0 Loop time of 0.437376 on 1 procs for 996 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 = -438.901534016 -438.903710082 -438.903710082 Force two-norm initial, final = 1.47583 6.48702e-08 Force max component initial, final = 1.33135 4.54073e-08 Final line search alpha, max atom move = 1 4.54073e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32755 | 0.32755 | 0.32755 | 0.0 | 74.89 Neigh | 0.041014 | 0.041014 | 0.041014 | 0.0 | 9.38 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 4.33 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.04 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.18 Other | | 0.04894 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1823304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823304 -439.00759 -439.00759 17.39269 696.57649 -53.087771 -591.31065 -439.00759 0 1823400 -439.01029 -439.01029 15.519128 24.56261 26.222583 -4.2278108 -439.01029 0 1823500 -439.01033 -439.01033 -0.78427234 -0.42358473 -2.1535407 0.2243084 -439.01033 0 1823600 -439.01033 -439.01033 -1.3208391 -5.2987453 1.5972682 -0.26104002 -439.01033 0 1823700 -439.01033 -439.01033 0.0077192342 0.0029624592 0.028764297 -0.0085690539 -439.01033 0 1823800 -439.01033 -439.01033 0.0048426751 0.0046050764 0.0017661181 0.0081568308 -439.01033 0 1823900 -439.01033 -439.01033 0.00056477757 0.00053496629 0.0015718272 -0.00041246078 -439.01033 0 1824000 -439.01033 -439.01033 -0.00053081538 -0.00031903204 -0.0003772999 -0.00089611421 -439.01033 0 1824100 -439.01033 -439.01033 -3.6407881e-07 -3.0534856e-07 -1.7206367e-07 -6.1482421e-07 -439.01033 0 1824200 -439.01033 -439.01033 -1.1820503e-09 -1.2235023e-08 5.5482882e-09 3.1405841e-09 -439.01033 0 1824300 -439.01033 -439.01033 2.7064246e-10 8.3361226e-10 -5.4646722e-12 -1.6220213e-11 -439.01033 0 1824328 -439.01033 -439.01033 -8.2066521e-10 -1.2677895e-09 -7.1386828e-10 -4.8033783e-10 -439.01033 0 Loop time of 0.445603 on 1 procs for 1024 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 = -439.007591471 -439.010332992 -439.010332992 Force two-norm initial, final = 1.13832 2.23661e-12 Force max component initial, final = 0.857983 1.56021e-12 Final line search alpha, max atom move = 1 1.56021e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33843 | 0.33843 | 0.33843 | 0.0 | 75.95 Neigh | 0.037168 | 0.037168 | 0.037168 | 0.0 | 8.34 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 4.24 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.04 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.20 Other | | 0.05003 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 174 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 : 1824328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824328 -439.09403 -439.09403 -409.83884 -278.23416 -76.566318 -874.71604 -439.09403 0 1824400 -439.10045 -439.10045 -11.160207 -9.6641258 -12.766322 -11.050172 -439.10045 0 1824500 -439.1007 -439.1007 -5.864287 -5.1166307 -6.4121241 -6.0641063 -439.1007 0 1824600 -439.10076 -439.10076 -9.0161762 0.57702551 -15.766054 -11.8595 -439.10076 0 1824700 -439.10076 -439.10076 0.48711455 1.0503181 0.54978219 -0.13875661 -439.10076 0 1824800 -439.10077 -439.10077 -0.28441163 0.031918751 -1.0581739 0.17302027 -439.10077 0 1824900 -439.10077 -439.10077 -0.039696681 -0.11130419 -0.015585561 0.0077997045 -439.10077 0 1825000 -439.10077 -439.10077 -0.031067309 -0.0039419892 -0.094442405 0.0051824681 -439.10077 0 1825100 -439.10077 -439.10077 0.0016158798 0.0024708751 0.0019072327 0.00046953162 -439.10077 0 1825200 -439.10077 -439.10077 -0.00091633843 -0.00082542194 -0.0010231597 -0.00090043362 -439.10077 0 1825300 -439.10077 -439.10077 1.9566943e-05 1.0283973e-05 3.0118893e-05 1.8297964e-05 -439.10077 0 1825400 -439.10077 -439.10077 -5.0457963e-07 -8.4161674e-08 -3.0492051e-07 -1.1246567e-06 -439.10077 0 1825500 -439.10077 -439.10077 -2.7303665e-08 -2.653098e-09 -3.257703e-08 -4.6680866e-08 -439.10077 0 1825587 -439.10077 -439.10077 -7.5531366e-09 -4.5328602e-09 1.2254387e-08 -3.0380937e-08 -439.10077 0 Loop time of 0.564417 on 1 procs for 1259 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 = -439.09402873 -439.100766142 -439.100766142 Force two-norm initial, final = 1.16717 4.19675e-11 Force max component initial, final = 1.0774 3.74276e-11 Final line search alpha, max atom move = 1 3.74276e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42943 | 0.42943 | 0.42943 | 0.0 | 76.08 Neigh | 0.046479 | 0.046479 | 0.046479 | 0.0 | 8.23 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 4.12 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.04 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.18 Other | | 0.06402 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 213 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 : 1825587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825587 -439.17323 -439.17323 -805.92034 -1233.3642 -41.60932 -1142.7875 -439.17323 0 1825600 -439.18015 -439.18015 423.41859 -12.367187 686.70651 595.91643 -439.18015 0 1825700 -439.18483 -439.18483 -1.2074339 -2.3380708 -7.2985799 6.0143489 -439.18483 0 1825800 -439.18487 -439.18487 -0.28369449 0.22519007 -1.7808021 0.70452857 -439.18487 0 1825900 -439.18488 -439.18488 -0.29246139 -0.23315919 -0.53354972 -0.11067524 -439.18488 0 1826000 -439.18488 -439.18488 0.24237436 -0.16919951 0.41850866 0.47781395 -439.18488 0 1826100 -439.18488 -439.18488 0.078922054 -0.029838603 -0.095992795 0.36259756 -439.18488 0 1826200 -439.18488 -439.18488 0.058007307 0.089687918 -0.18187219 0.26620619 -439.18488 0 1826300 -439.18488 -439.18488 -0.032957131 -0.012306086 -0.051956438 -0.034608869 -439.18488 0 1826400 -439.18488 -439.18488 -0.01353534 -0.020753145 -0.014720017 -0.0051328576 -439.18488 0 1826500 -439.18488 -439.18488 -0.0030211362 -0.0012314798 -0.0021668725 -0.0056650562 -439.18488 0 1826600 -439.18488 -439.18488 -3.9539893e-06 -3.2818996e-06 -1.9856526e-05 1.1276458e-05 -439.18488 0 1826700 -439.18488 -439.18488 -3.3403963e-08 -3.7663481e-08 7.9138629e-09 -7.0462271e-08 -439.18488 0 1826775 -439.18488 -439.18488 -8.4831296e-09 -1.1410812e-09 -4.5792014e-09 -1.9729106e-08 -439.18488 0 Loop time of 0.544825 on 1 procs for 1188 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 = -439.173227411 -439.184876789 -439.184876789 Force two-norm initial, final = 2.10279 3.24517e-11 Force max component initial, final = 1.51868 2.42898e-11 Final line search alpha, max atom move = 1 2.42898e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4203 | 0.4203 | 0.4203 | 0.0 | 77.14 Neigh | 0.037728 | 0.037728 | 0.037728 | 0.0 | 6.92 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 4.05 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.04 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.18 Other | | 0.06357 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1826775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826775 -439.24991 -439.24991 -843.004 -1461.6462 39.73359 -1107.0994 -439.24991 0 1826800 -439.26 -439.26 -295.79496 -427.66146 -4.9057035 -454.81771 -439.26 0 1826900 -439.26112 -439.26112 -42.359628 -24.951603 -64.096688 -38.030593 -439.26112 0 1827000 -439.26116 -439.26116 0.14930736 -0.5898578 -0.56989693 1.6076768 -439.26116 0 1827100 -439.26117 -439.26117 2.1117257 0.26260745 5.8350225 0.23754703 -439.26117 0 1827200 -439.26117 -439.26117 0.09354712 2.7638081 -2.3951037 -0.088063006 -439.26117 0 1827300 -439.26117 -439.26117 0.1079237 0.0072194912 0.099198665 0.21735293 -439.26117 0 1827400 -439.26117 -439.26117 0.090289033 0.072236705 0.17824143 0.020388959 -439.26117 0 1827500 -439.26117 -439.26117 -0.000261995 -0.0049536381 -0.0053535269 0.00952118 -439.26117 0 1827600 -439.26117 -439.26117 -3.8419864e-07 1.1768721e-05 -3.2145704e-06 -9.7067466e-06 -439.26117 0 1827618 -439.26117 -439.26117 -0.00018737078 -0.00026680518 -0.00015360796 -0.00014169919 -439.26117 0 Loop time of 0.366131 on 1 procs for 843 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 = -439.249912759 -439.261172916 -439.261172916 Force two-norm initial, final = 2.28605 4.19476e-07 Force max component initial, final = 1.79879 3.28488e-07 Final line search alpha, max atom move = 1 3.28488e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26695 | 0.26695 | 0.26695 | 0.0 | 72.91 Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 11.74 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 4.31 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.17 Other | | 0.03961 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 202 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 : 1827618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827618 -439.30857 -439.30857 -613.46163 -1197.4145 156.5983 -799.56872 -439.30857 0 1827700 -439.31489 -439.31489 -17.510354 -2.4384284 4.2060329 -54.298668 -439.31489 0 1827800 -439.31499 -439.31499 9.0556346 9.9521039 12.807271 4.4075286 -439.31499 0 1827900 -439.31501 -439.31501 -1.1855301 -2.7550357 -1.0712862 0.26973176 -439.31501 0 1828000 -439.31501 -439.31501 -0.22631044 -0.088778709 -0.35450274 -0.23564987 -439.31501 0 1828100 -439.31501 -439.31501 -0.030584874 -0.03740763 -0.013304635 -0.041042358 -439.31501 0 1828200 -439.31501 -439.31501 -0.0014047782 0.005316474 0.0004124913 -0.0099432999 -439.31501 0 1828300 -439.31501 -439.31501 -0.00099691492 0.0064768829 -0.0019992579 -0.0074683697 -439.31501 0 1828400 -439.31501 -439.31501 -2.301714e-05 -6.1069805e-05 1.4408179e-06 -9.4224323e-06 -439.31501 0 1828414 -439.31501 -439.31501 -1.1686814e-05 5.2425922e-05 -7.0519717e-05 -1.6966645e-05 -439.31501 0 Loop time of 0.378499 on 1 procs for 796 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 = -439.308573678 -439.315009663 -439.315009663 Force two-norm initial, final = 1.8022 1.77321e-07 Force max component initial, final = 1.47286 8.66443e-08 Final line search alpha, max atom move = 1 8.66443e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26576 | 0.26576 | 0.26576 | 0.0 | 70.21 Neigh | 0.052324 | 0.052324 | 0.052324 | 0.0 | 13.82 Comm | 0.017093 | 0.017093 | 0.017093 | 0.0 | 4.52 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.04 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.18 Other | | 0.04249 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 219 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 : 1828414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828414 -439.33642 -439.33642 -219.75476 -713.42953 321.78785 -267.62259 -439.33642 0 1828500 -439.33849 -439.33849 -35.821771 -49.656047 -43.208193 -14.601072 -439.33849 0 1828600 -439.33853 -439.33853 -0.16029761 -4.6635385 1.4378912 2.7447545 -439.33853 0 1828700 -439.33855 -439.33855 -1.4361116 -1.933912 -1.0107318 -1.3636908 -439.33855 0 1828800 -439.33855 -439.33855 0.48809682 0.55308287 1.0124032 -0.10119564 -439.33855 0 1828900 -439.33855 -439.33855 0.41326588 0.63182086 0.52761026 0.080366514 -439.33855 0 1829000 -439.33855 -439.33855 0.32813224 0.14998385 0.12679384 0.70761903 -439.33855 0 1829100 -439.33855 -439.33855 0.12626352 0.23126301 0.14246349 0.0050640674 -439.33855 0 1829200 -439.33855 -439.33855 -0.053826833 0.048314813 -0.22132432 0.011529003 -439.33855 0 1829300 -439.33855 -439.33855 -0.00043971422 -6.9047431e-05 -0.00087072799 -0.00037936725 -439.33855 0 1829400 -439.33855 -439.33855 5.0721137e-07 4.1096639e-06 -2.078256e-05 1.819453e-05 -439.33855 0 1829500 -439.33855 -439.33855 -1.9745416e-06 -1.6114933e-06 -2.1174994e-06 -2.1946322e-06 -439.33855 0 1829600 -439.33855 -439.33855 9.3925012e-09 1.0863422e-08 1.0790883e-08 6.5231978e-09 -439.33855 0 1829650 -439.33855 -439.33855 4.1667407e-09 3.6516047e-09 -7.4404346e-10 9.5926608e-09 -439.33855 0 Loop time of 0.540815 on 1 procs for 1236 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 = -439.336422336 -439.338547554 -439.338547554 Force two-norm initial, final = 1.02829 1.38457e-11 Force max component initial, final = 0.877234 1.17943e-11 Final line search alpha, max atom move = 1 1.17943e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41006 | 0.41006 | 0.41006 | 0.0 | 75.82 Neigh | 0.039836 | 0.039836 | 0.039836 | 0.0 | 7.37 Comm | 0.023289 | 0.023289 | 0.023289 | 0.0 | 4.31 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.05 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.20 Other | | 0.06632 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 171 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 : 1829650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829650 -439.33181 -439.33181 173.1392 -237.12336 494.49341 262.04754 -439.33181 0 1829700 -439.33299 -439.33299 -5.9189397 -5.1876964 -9.0222599 -3.5468629 -439.33299 0 1829800 -439.33302 -439.33302 0.06191755 2.3757575 -2.6310087 0.44100379 -439.33302 0 1829900 -439.33302 -439.33302 -0.79558554 0.86805809 -1.0496388 -2.2051759 -439.33302 0 1830000 -439.33303 -439.33303 0.16414103 -0.81424856 -0.032694572 1.3393662 -439.33303 0 1830100 -439.33303 -439.33303 0.25645297 0.40977268 0.7062782 -0.34669197 -439.33303 0 1830200 -439.33303 -439.33303 -0.079583048 -0.06304245 -0.076144652 -0.099562043 -439.33303 0 1830300 -439.33303 -439.33303 -0.0096380496 -0.011870176 -0.015947007 -0.0010969655 -439.33303 0 1830400 -439.33303 -439.33303 6.8083826e-05 0.0020523226 0.0012084811 -0.0030565522 -439.33303 0 1830500 -439.33303 -439.33303 0.00013421862 0.00010510308 -0.00013538994 0.00043294271 -439.33303 0 1830571 -439.33303 -439.33303 6.8588651e-06 4.7064138e-06 3.5207936e-06 1.2349388e-05 -439.33303 0 Loop time of 0.395659 on 1 procs for 921 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 = -439.331808649 -439.333026799 -439.333026799 Force two-norm initial, final = 0.758277 1.68487e-08 Force max component initial, final = 0.607959 1.51829e-08 Final line search alpha, max atom move = 1 1.51829e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30872 | 0.30872 | 0.30872 | 0.0 | 78.03 Neigh | 0.023154 | 0.023154 | 0.023154 | 0.0 | 5.85 Comm | 0.016128 | 0.016128 | 0.016128 | 0.0 | 4.08 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.06 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.19 Other | | 0.04665 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1830571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830571 -439.36194 -439.36194 -350.64157 -174.96829 -410.25438 -466.70205 -439.36194 0 1830600 -439.36354 -439.36354 5.5607476 9.2049278 18.398474 -10.921159 -439.36354 0 1830700 -439.3637 -439.3637 1.8595296 3.8942966 -2.3148565 3.9991488 -439.3637 0 1830800 -439.3637 -439.3637 -0.95021216 -1.4307587 0.5744342 -1.994312 -439.3637 0 1830900 -439.3637 -439.3637 0.099320573 -0.097385871 0.36439746 0.030950128 -439.3637 0 1831000 -439.3637 -439.3637 -0.00037625569 0.00097304647 -0.00075168035 -0.0013501332 -439.3637 0 1831100 -439.3637 -439.3637 -0.00064660192 -0.0009859241 0.00068568376 -0.0016395654 -439.3637 0 1831200 -439.3637 -439.3637 -0.00037998361 -0.00028688541 -0.00041339399 -0.00043967142 -439.3637 0 1831300 -439.3637 -439.3637 6.0979703e-07 -5.575385e-06 7.1622725e-06 2.4250356e-07 -439.3637 0 1831400 -439.3637 -439.3637 1.1006849e-08 -3.0023019e-09 7.3941024e-09 2.8628745e-08 -439.3637 0 1831489 -439.3637 -439.3637 -7.0854132e-09 -3.3447997e-09 -1.9142314e-09 -1.5997208e-08 -439.3637 0 Loop time of 0.413569 on 1 procs for 918 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 = -439.361937533 -439.363702692 -439.363702692 Force two-norm initial, final = 0.808718 2.08564e-11 Force max component initial, final = 0.573844 1.96691e-11 Final line search alpha, max atom move = 1 1.96691e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31787 | 0.31787 | 0.31787 | 0.0 | 76.86 Neigh | 0.030514 | 0.030514 | 0.030514 | 0.0 | 7.38 Comm | 0.01642 | 0.01642 | 0.01642 | 0.0 | 3.97 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.19 Other | | 0.04782 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1831489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831489 -439.33764 -439.33764 341.20498 -5.9207603 551.03744 478.49828 -439.33764 0 1831500 -439.33919 -439.33919 24.419208 29.572056 -1.3928936 45.078461 -439.33919 0 1831600 -439.33947 -439.33947 4.9087316 -36.905914 6.4398148 45.192294 -439.33947 0 1831700 -439.33948 -439.33948 2.7871556 1.5620859 4.2736768 2.5257043 -439.33948 0 1831800 -439.33948 -439.33948 -0.57642281 0.13297666 -0.79965145 -1.0625936 -439.33948 0 1831900 -439.33948 -439.33948 -0.10813086 0.12789 -0.11111501 -0.34116756 -439.33948 0 1832000 -439.33948 -439.33948 -0.028658785 -0.03557659 0.023009951 -0.073409718 -439.33948 0 1832100 -439.33948 -439.33948 -0.038192295 -0.045424137 -0.060241263 -0.0089114858 -439.33948 0 1832200 -439.33948 -439.33948 -0.0051878253 0.0081840025 -0.010003937 -0.013743541 -439.33948 0 1832300 -439.33948 -439.33948 2.4336128e-06 0.00097078417 -0.00064957369 -0.00031390964 -439.33948 0 1832400 -439.33948 -439.33948 -9.9775276e-06 -3.3684439e-05 6.6577283e-06 -2.905872e-06 -439.33948 0 1832500 -439.33948 -439.33948 1.2775389e-07 1.2505299e-07 9.2566124e-08 1.6564256e-07 -439.33948 0 1832600 -439.33948 -439.33948 1.3629107e-08 5.187225e-09 4.5293234e-08 -9.5931384e-09 -439.33948 0 1832700 -439.33948 -439.33948 -1.4147951e-08 -1.9953135e-08 -1.53415e-09 -2.0956568e-08 -439.33948 0 1832800 -439.33948 -439.33948 2.0121119e-09 1.7614034e-09 1.1191043e-09 3.1558281e-09 -439.33948 0 1832844 -439.33948 -439.33948 -1.8114593e-09 -2.0473916e-09 -4.7173158e-09 1.3303294e-09 -439.33948 0 Loop time of 0.574813 on 1 procs for 1355 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 = -439.337636872 -439.33948432 -439.33948432 Force two-norm initial, final = 0.912535 6.79788e-12 Force max component initial, final = 0.67741 5.79813e-12 Final line search alpha, max atom move = 1 5.79813e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45984 | 0.45984 | 0.45984 | 0.0 | 80.00 Neigh | 0.024079 | 0.024079 | 0.024079 | 0.0 | 4.19 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 3.82 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.06 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.19 Other | | 0.06748 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1832844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832844 -439.29411 -439.29411 463.81511 101.35233 657.11258 632.98043 -439.29411 0 1832900 -439.29679 -439.29679 4.5730278 0.61748866 8.3334853 4.7681095 -439.29679 0 1833000 -439.29687 -439.29687 1.1246345 0.88146823 -0.59977764 3.0922128 -439.29687 0 1833100 -439.29688 -439.29688 -1.0872418 -2.1792354 0.17623582 -1.2587257 -439.29688 0 1833200 -439.29688 -439.29688 0.08889745 0.077145194 0.086404212 0.10314294 -439.29688 0 1833300 -439.29688 -439.29688 -9.1495504e-05 -0.0044066872 0.00076348759 0.0033687131 -439.29688 0 1833400 -439.29688 -439.29688 -0.00054097532 -0.00034172726 -0.00055802779 -0.00072317091 -439.29688 0 1833500 -439.29688 -439.29688 2.7946726e-05 9.469556e-05 2.4975722e-05 -3.5831104e-05 -439.29688 0 1833534 -439.29688 -439.29688 1.5845802e-07 3.2830916e-06 -1.5975977e-07 -2.6479577e-06 -439.29688 0 Loop time of 0.386357 on 1 procs for 690 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.29410536 -439.296878304 -439.296878304 Force two-norm initial, final = 1.1473 6.66314e-09 Force max component initial, final = 0.807955 4.03889e-09 Final line search alpha, max atom move = 1 4.03889e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27849 | 0.27849 | 0.27849 | 0.0 | 72.08 Neigh | 0.054475 | 0.054475 | 0.054475 | 0.0 | 14.10 Comm | 0.014214 | 0.014214 | 0.014214 | 0.0 | 3.68 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.16 Other | | 0.03844 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 150 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 : 1833534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833534 -439.23652 -439.23652 558.16823 181.4235 757.49455 735.58665 -439.23652 0 1833600 -439.24001 -439.24001 73.236167 31.264171 119.82313 68.621194 -439.24001 0 1833700 -439.2401 -439.2401 -7.7990242 -1.1111363 -15.915999 -6.3699374 -439.2401 0 1833800 -439.2401 -439.2401 0.67373696 0.057724254 4.0195322 -2.0560456 -439.2401 0 1833900 -439.2401 -439.2401 0.047711811 0.022043939 0.11385386 0.0072376347 -439.2401 0 1834000 -439.2401 -439.2401 -0.025334205 -0.020897789 -0.014556875 -0.040547952 -439.2401 0 1834100 -439.2401 -439.2401 -0.0025091372 -0.0014902545 -0.0010817562 -0.0049554011 -439.2401 0 1834200 -439.2401 -439.2401 9.1737832e-05 0.00028674987 0.00016254923 -0.0001740856 -439.2401 0 1834206 -439.2401 -439.2401 0.0003835583 -0.00066625931 0.0012864548 0.00053047942 -439.2401 0 Loop time of 0.334823 on 1 procs for 672 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 = -439.236521847 -439.240104353 -439.240104353 Force two-norm initial, final = 1.33769 1.93092e-06 Force max component initial, final = 0.931609 1.58205e-06 Final line search alpha, max atom move = 1 1.58205e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24501 | 0.24501 | 0.24501 | 0.0 | 73.18 Neigh | 0.036716 | 0.036716 | 0.036716 | 0.0 | 10.97 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 4.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.04 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.18 Other | | 0.03815 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 150 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 : 1834206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834206 -439.17183 -439.17183 569.31838 185.80635 774.84697 747.30182 -439.17183 0 1834300 -439.17552 -439.17552 -4.2182304 -0.60402013 -3.4786597 -8.5720113 -439.17552 0 1834400 -439.17555 -439.17555 -3.4651952 -5.5093887 -8.6169646 3.7307679 -439.17555 0 1834500 -439.17556 -439.17556 -2.2435264 1.2339519 -5.059868 -2.9046629 -439.17556 0 1834600 -439.17556 -439.17556 -0.10589009 -0.1039799 -0.080082431 -0.13360795 -439.17556 0 1834683 -439.17556 -439.17556 -0.016252386 -0.024836578 -0.0016308592 -0.02228972 -439.17556 0 Loop time of 0.257687 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 = -439.171828178 -439.175559464 -439.175559464 Force two-norm initial, final = 1.36302 4.42595e-05 Force max component initial, final = 0.953243 3.05721e-05 Final line search alpha, max atom move = 1 3.05721e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17018 | 0.17018 | 0.17018 | 0.0 | 66.04 Neigh | 0.04881 | 0.04881 | 0.04881 | 0.0 | 18.94 Comm | 0.011752 | 0.011752 | 0.011752 | 0.0 | 4.56 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.17 Other | | 0.02643 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1834683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834683 -439.11043 -439.11043 485.76164 116.24483 686.13839 654.90172 -439.11043 0 1834700 -439.11287 -439.11287 -422.46471 -411.5782 -415.899 -439.91693 -439.11287 0 1834800 -439.11345 -439.11345 -3.4416636 -2.0888989 -1.7152391 -6.5208529 -439.11345 0 1834900 -439.11345 -439.11345 -0.26497051 -0.93322146 -1.1524166 1.2907266 -439.11345 0 1835000 -439.11346 -439.11346 -0.0011466918 -0.028312255 0.0077890728 0.017083106 -439.11346 0 1835100 -439.11346 -439.11346 -0.0032118939 -0.0176396 0.0056646628 0.0023392549 -439.11346 0 1835200 -439.11346 -439.11346 1.7148286e-08 -1.606208e-06 8.1759159e-07 8.4006128e-07 -439.11346 0 1835300 -439.11346 -439.11346 7.2722679e-08 -2.2789431e-08 4.0014919e-07 -1.5919172e-07 -439.11346 0 1835378 -439.11346 -439.11346 -9.2213912e-10 -5.8177105e-09 1.5499907e-08 -1.2448614e-08 -439.11346 0 Loop time of 0.296465 on 1 procs for 695 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 = -439.110433763 -439.113455164 -439.113455164 Force two-norm initial, final = 1.19163 3.83141e-11 Force max component initial, final = 0.844398 1.90743e-11 Final line search alpha, max atom move = 1 1.90743e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22289 | 0.22289 | 0.22289 | 0.0 | 75.18 Neigh | 0.025863 | 0.025863 | 0.025863 | 0.0 | 8.72 Comm | 0.012386 | 0.012386 | 0.012386 | 0.0 | 4.18 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.04 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.20 Other | | 0.03463 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1835378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835378 -439.06354 -439.06354 392.5787 80.670707 565.77972 531.28568 -439.06354 0 1835400 -439.06532 -439.06532 -17.818235 -4.8400295 -8.923347 -39.691327 -439.06532 0 1835500 -439.06559 -439.06559 -7.3221814 5.4039937 -2.4953466 -24.875191 -439.06559 0 1835600 -439.06561 -439.06561 -1.105585 -1.1659654 0.80462509 -2.9554147 -439.06561 0 1835700 -439.06561 -439.06561 -0.069170857 0.13955788 -0.21418999 -0.13288046 -439.06561 0 1835800 -439.06561 -439.06561 -0.039001054 0.16357892 0.039393353 -0.31997544 -439.06561 0 1835900 -439.06561 -439.06561 0.059745409 0.099789554 0.034629255 0.044817418 -439.06561 0 1836000 -439.06561 -439.06561 0.0054247694 0.0021319579 -0.0017528386 0.015895189 -439.06561 0 1836100 -439.06561 -439.06561 0.0010168532 0.011657948 0.0052970483 -0.013904437 -439.06561 0 1836200 -439.06561 -439.06561 2.3188298e-07 1.2364978e-05 4.8895547e-06 -1.6558883e-05 -439.06561 0 1836300 -439.06561 -439.06561 -1.3298306e-07 -1.6157728e-07 -1.462225e-07 -9.1149406e-08 -439.06561 0 1836400 -439.06561 -439.06561 3.0593166e-09 -2.757142e-09 6.3232627e-09 5.6118291e-09 -439.06561 0 1836424 -439.06561 -439.06561 1.5944778e-10 -3.1822945e-09 1.2274131e-09 2.4332248e-09 -439.06561 0 Loop time of 0.44558 on 1 procs for 1046 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 = -439.063542981 -439.065609108 -439.065609108 Force two-norm initial, final = 0.972201 5.39942e-12 Force max component initial, final = 0.696506 3.91934e-12 Final line search alpha, max atom move = 1 3.91934e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33654 | 0.33654 | 0.33654 | 0.0 | 75.53 Neigh | 0.035128 | 0.035128 | 0.035128 | 0.0 | 7.88 Comm | 0.018823 | 0.018823 | 0.018823 | 0.0 | 4.22 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.04 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.19 Other | | 0.05407 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 161 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 : 1836424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836424 -439.03714 -439.03714 293.16619 85.074216 403.13082 391.29355 -439.03714 0 1836500 -439.03824 -439.03824 -0.29411955 -0.87496069 -5.3468853 5.3394873 -439.03824 0 1836600 -439.03827 -439.03827 -0.29644614 -1.4983195 -0.87064499 1.4796261 -439.03827 0 1836700 -439.03827 -439.03827 -3.0485683 -2.5833477 -2.8173657 -3.7449915 -439.03827 0 1836800 -439.03827 -439.03827 0.11689676 0.061202485 0.15581992 0.13366789 -439.03827 0 1836900 -439.03827 -439.03827 0.024434212 0.024643819 0.024382422 0.024276396 -439.03827 0 1837000 -439.03827 -439.03827 -2.2375872e-05 3.0309638e-05 -4.325818e-05 -5.4179075e-05 -439.03827 0 1837100 -439.03827 -439.03827 3.8669951e-07 -3.138633e-05 -1.0635476e-05 4.3181905e-05 -439.03827 0 1837200 -439.03827 -439.03827 4.8961654e-08 1.0923204e-07 -1.8698214e-07 2.2463506e-07 -439.03827 0 1837300 -439.03827 -439.03827 -5.0538044e-09 -2.4395393e-09 -6.9456899e-09 -5.7761839e-09 -439.03827 0 1837400 -439.03827 -439.03827 -2.3829397e-09 -3.9335397e-09 -1.2936356e-09 -1.9216437e-09 -439.03827 0 1837418 -439.03827 -439.03827 -1.1460594e-08 -2.945805e-08 -3.4747524e-09 -1.44898e-09 -439.03827 0 Loop time of 0.431334 on 1 procs for 994 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 = -439.037142609 -439.038268592 -439.038268592 Force two-norm initial, final = 0.707768 3.6886e-11 Force max component initial, final = 0.496418 3.62857e-11 Final line search alpha, max atom move = 1 3.62857e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32732 | 0.32732 | 0.32732 | 0.0 | 75.88 Neigh | 0.031448 | 0.031448 | 0.031448 | 0.0 | 7.29 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 4.13 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.04 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.19 Other | | 0.05375 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1837418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837418 -439.03 -439.03 116.456 35.304585 128.93571 185.12772 -439.03 0 1837500 -439.03033 -439.03033 -14.002634 -22.00905 -7.5016077 -12.497244 -439.03033 0 1837600 -439.03035 -439.03035 -2.6973823 -2.1866338 -3.5350998 -2.3704132 -439.03035 0 1837700 -439.03035 -439.03035 0.16022818 0.13417156 -0.45406851 0.80058149 -439.03035 0 1837800 -439.03035 -439.03035 0.12320976 0.24835599 0.038417736 0.082855561 -439.03035 0 1837900 -439.03035 -439.03035 0.018393171 0.010789893 0.032360214 0.012029406 -439.03035 0 1838000 -439.03035 -439.03035 0.061462842 0.11352156 0.058334509 0.012532457 -439.03035 0 1838100 -439.03035 -439.03035 -0.0046629192 -0.0086577073 -0.0089956101 0.0036645598 -439.03035 0 1838200 -439.03035 -439.03035 0.004039966 0.0050662812 0.0022879269 0.0047656899 -439.03035 0 1838238 -439.03035 -439.03035 0.00013811864 0.00079399618 -0.0019755469 0.0015959066 -439.03035 0 Loop time of 0.332898 on 1 procs for 820 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 = -439.03000452 -439.030349255 -439.030349255 Force two-norm initial, final = 0.28727 3.29553e-06 Force max component initial, final = 0.228016 2.43336e-06 Final line search alpha, max atom move = 1 2.43336e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25537 | 0.25537 | 0.25537 | 0.0 | 76.71 Neigh | 0.022063 | 0.022063 | 0.022063 | 0.0 | 6.63 Comm | 0.013867 | 0.013867 | 0.013867 | 0.0 | 4.17 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.05 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.18 Other | | 0.04082 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 94 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 : 1838238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838238 -439.03951 -439.03951 -78.775561 -40.860592 -164.87335 -30.592745 -439.03951 0 1838300 -439.03969 -439.03969 4.2176792 6.7042706 5.5566737 0.39209332 -439.03969 0 1838400 -439.0397 -439.0397 2.6673369 -0.091689639 3.129164 4.9645362 -439.0397 0 1838500 -439.0397 -439.0397 -0.42430613 -1.0173293 -0.35802445 0.10243533 -439.0397 0 1838600 -439.0397 -439.0397 0.52477054 0.52928356 0.6080199 0.43700817 -439.0397 0 1838700 -439.0397 -439.0397 0.027645989 0.018565655 0.027453737 0.036918574 -439.0397 0 1838800 -439.0397 -439.0397 8.5569446e-05 8.4487308e-05 8.7374617e-05 8.4846413e-05 -439.0397 0 1838880 -439.0397 -439.0397 -6.2244598e-08 -4.8946375e-07 -9.9029843e-07 1.2930284e-06 -439.0397 0 Loop time of 0.282087 on 1 procs for 642 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 = -439.039512188 -439.039696998 -439.039696998 Force two-norm initial, final = 0.217432 2.35715e-09 Force max component initial, final = 0.203086 1.59254e-09 Final line search alpha, max atom move = 1 1.59254e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21529 | 0.21529 | 0.21529 | 0.0 | 76.32 Neigh | 0.019639 | 0.019639 | 0.019639 | 0.0 | 6.96 Comm | 0.011754 | 0.011754 | 0.011754 | 0.0 | 4.17 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.05 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.21 Other | | 0.03468 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1838880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838880 -439.06736 -439.06736 -248.21858 -98.361499 -422.94325 -223.351 -439.06736 0 1838900 -439.06808 -439.06808 -8.4971592 -13.245336 -9.3663776 -2.8797642 -439.06808 0 1839000 -439.06816 -439.06816 4.0223353 6.639899 7.4254715 -1.9983648 -439.06816 0 1839100 -439.06816 -439.06816 0.3846841 -0.96447291 1.1054258 1.0130994 -439.06816 0 1839200 -439.06816 -439.06816 -0.070658656 -0.13894427 -0.018942028 -0.054089665 -439.06816 0 1839300 -439.06816 -439.06816 0.0019043452 0.0061202614 0.0017799157 -0.0021871416 -439.06816 0 1839400 -439.06816 -439.06816 0.00015931955 0.00018413856 0.00013743451 0.00015638559 -439.06816 0 1839490 -439.06816 -439.06816 -6.4549529e-07 -4.0613297e-07 -7.6916277e-07 -7.6119013e-07 -439.06816 0 Loop time of 0.267938 on 1 procs for 610 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 = -439.067363796 -439.06816434 -439.06816434 Force two-norm initial, final = 0.609069 1.42945e-09 Force max component initial, final = 0.520934 9.47456e-10 Final line search alpha, max atom move = 1 9.47456e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20834 | 0.20834 | 0.20834 | 0.0 | 77.76 Neigh | 0.01584 | 0.01584 | 0.01584 | 0.0 | 5.91 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 4.03 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.04 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.20 Other | | 0.03231 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1839490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839490 -439.11352 -439.11352 -373.61027 -140.86484 -605.93055 -374.03541 -439.11352 0 1839500 -439.11479 -439.11479 -2.335003 -34.912869 -3.0807433 30.988604 -439.11479 0 1839600 -439.11517 -439.11517 17.362221 21.183804 13.814393 17.088468 -439.11517 0 1839700 -439.11517 -439.11517 -0.37442861 -0.34249046 -0.56749829 -0.21329708 -439.11517 0 1839800 -439.11517 -439.11517 -0.40059404 -0.018745545 -0.70757647 -0.47546012 -439.11517 0 1839900 -439.11517 -439.11517 0.045932669 0.2113925 0.0069379885 -0.080532487 -439.11517 0 1840000 -439.11517 -439.11517 0.068705659 0.066670294 0.024179895 0.11526679 -439.11517 0 1840100 -439.11517 -439.11517 0.0067473508 -0.0092470023 -0.0068922409 0.036381296 -439.11517 0 1840200 -439.11517 -439.11517 2.7042989e-05 0.0091337394 -0.0098838703 0.00083125986 -439.11517 0 1840300 -439.11517 -439.11517 5.5643239e-06 6.1473244e-06 6.065399e-06 4.4802483e-06 -439.11517 0 1840400 -439.11517 -439.11517 -2.9591522e-08 -1.5245009e-08 -3.8939275e-08 -3.4590281e-08 -439.11517 0 1840496 -439.11517 -439.11517 -1.9314337e-09 -4.2112179e-10 5.143496e-09 -1.0516675e-08 -439.11517 0 Loop time of 0.410689 on 1 procs for 1006 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 = -439.113518392 -439.115172693 -439.115172693 Force two-norm initial, final = 0.905289 1.46177e-11 Force max component initial, final = 0.746175 1.29474e-11 Final line search alpha, max atom move = 1 1.29474e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32571 | 0.32571 | 0.32571 | 0.0 | 79.31 Neigh | 0.01741 | 0.01741 | 0.01741 | 0.0 | 4.24 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 3.95 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.05 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.20 Other | | 0.05032 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1840496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840496 -439.17018 -439.17018 -485.77729 -218.66269 -737.21161 -501.45757 -439.17018 0 1840500 -439.1711 -439.1711 -680.53485 -835.14994 -150.97194 -1055.4827 -439.1711 0 1840600 -439.17265 -439.17265 -13.04459 -31.577748 -3.7540518 -3.8019703 -439.17265 0 1840700 -439.17268 -439.17268 -3.109437 -6.9322442 -1.212601 -1.1834658 -439.17268 0 1840800 -439.17269 -439.17269 -1.7180452 -1.2623664 -2.1649918 -1.7267773 -439.17269 0 1840900 -439.17269 -439.17269 0.035448348 0.07494883 -0.066764793 0.098161006 -439.17269 0 1841000 -439.17269 -439.17269 0.0016599162 -0.0015307064 0.0047377982 0.0017726568 -439.17269 0 1841100 -439.17269 -439.17269 0.0030017762 0.014589692 -0.010550549 0.0049661849 -439.17269 0 1841200 -439.17269 -439.17269 5.0281589e-07 -0.00023634644 8.3554776e-05 0.00015430011 -439.17269 0 1841300 -439.17269 -439.17269 -5.2386967e-08 -6.203227e-07 -5.1224064e-07 9.7540244e-07 -439.17269 0 1841390 -439.17269 -439.17269 1.3586867e-08 1.2778077e-08 4.5794301e-08 -1.7811776e-08 -439.17269 0 Loop time of 0.424162 on 1 procs for 894 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 = -439.170182801 -439.172685571 -439.172685571 Force two-norm initial, final = 1.14517 6.30851e-11 Force max component initial, final = 0.907605 5.63876e-11 Final line search alpha, max atom move = 1 5.63876e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32454 | 0.32454 | 0.32454 | 0.0 | 76.51 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 8.18 Comm | 0.016674 | 0.016674 | 0.016674 | 0.0 | 3.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.18 Other | | 0.04734 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1841390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841390 -439.22628 -439.22628 -522.45987 -248.59895 -768.38828 -550.39239 -439.22628 0 1841400 -439.22852 -439.22852 -44.141695 -24.762299 -28.657431 -79.005355 -439.22852 0 1841500 -439.22904 -439.22904 -6.3522616 -6.9795373 -3.0278687 -9.0493787 -439.22904 0 1841600 -439.22905 -439.22905 1.6659499 0.032504311 2.1371883 2.8281571 -439.22905 0 1841700 -439.22905 -439.22905 -0.29045938 -0.24801899 -0.53019218 -0.093166963 -439.22905 0 1841800 -439.22905 -439.22905 -0.15739174 -0.19859552 -0.046505246 -0.22707446 -439.22905 0 1841900 -439.22905 -439.22905 -0.17081114 -0.1056891 -0.25332615 -0.15341816 -439.22905 0 1842000 -439.22905 -439.22905 -0.035770299 -0.0063870226 -0.05487506 -0.046048815 -439.22905 0 1842100 -439.22905 -439.22905 -0.56324102 -0.62099795 -0.51844763 -0.55027748 -439.22905 0 1842200 -439.22905 -439.22905 0.013578774 -0.014997737 -0.0077941741 0.063528233 -439.22905 0 1842300 -439.22905 -439.22905 0.0014309671 -0.0027906185 0.00028532246 0.0067981974 -439.22905 0 1842400 -439.22905 -439.22905 0.00011151211 -0.0002182514 0.00022676609 0.00032602163 -439.22905 0 1842492 -439.22905 -439.22905 1.425983e-07 2.9084798e-07 -2.456683e-06 2.5936299e-06 -439.22905 0 Loop time of 0.465852 on 1 procs for 1102 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 = -439.226281708 -439.229050822 -439.229050822 Force two-norm initial, final = 1.21927 5.72678e-09 Force max component initial, final = 0.945704 3.19115e-09 Final line search alpha, max atom move = 1 3.19115e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37203 | 0.37203 | 0.37203 | 0.0 | 79.86 Neigh | 0.021813 | 0.021813 | 0.021813 | 0.0 | 4.68 Comm | 0.01775 | 0.01775 | 0.01775 | 0.0 | 3.81 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.06 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.19 Other | | 0.05308 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1842492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842492 -439.27337 -439.27337 -461.55436 -187.57046 -690.52012 -506.57249 -439.27337 0 1842500 -439.27512 -439.27512 -64.191075 -118.729 -73.298013 -0.54621006 -439.27512 0 1842600 -439.27568 -439.27568 14.530092 23.953429 7.6257914 12.011055 -439.27568 0 1842700 -439.27569 -439.27569 -0.29243917 0.060363277 -0.77142444 -0.16625634 -439.27569 0 1842800 -439.27569 -439.27569 -0.05399092 -0.10875376 0.06358991 -0.11680891 -439.27569 0 1842900 -439.27569 -439.27569 0.0088783635 0.025559465 0.032830686 -0.031755061 -439.27569 0 1843000 -439.27569 -439.27569 0.00079140654 -0.0038973098 0.0016318368 0.0046396926 -439.27569 0 1843100 -439.27569 -439.27569 0.00037560671 0.00029923433 0.0017402697 -0.00091268386 -439.27569 0 1843200 -439.27569 -439.27569 2.7903659e-06 -5.0845883e-05 0.00012647468 -6.7257697e-05 -439.27569 0 1843300 -439.27569 -439.27569 -1.3669688e-07 -1.0805697e-07 -3.8160025e-07 7.9566563e-08 -439.27569 0 1843400 -439.27569 -439.27569 -2.5132726e-09 4.5388303e-10 3.1801824e-10 -8.3117191e-09 -439.27569 0 1843479 -439.27569 -439.27569 9.9578292e-10 2.2024798e-09 -9.1024439e-10 1.6951133e-09 -439.27569 0 Loop time of 0.467992 on 1 procs for 987 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 = -439.273370908 -439.27568935 -439.27568935 Force two-norm initial, final = 1.09426 3.74757e-12 Force max component initial, final = 0.849612 2.70876e-12 Final line search alpha, max atom move = 1 2.70876e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37268 | 0.37268 | 0.37268 | 0.0 | 79.63 Neigh | 0.020661 | 0.020661 | 0.020661 | 0.0 | 4.41 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 3.81 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.04 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.21 Other | | 0.05562 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 79 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 : 1843479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843479 -439.30629 -439.30629 -359.94829 -90.700985 -571.60168 -417.5422 -439.30629 0 1843500 -439.30777 -439.30777 33.484713 20.284502 -88.41959 168.58923 -439.30777 0 1843600 -439.30788 -439.30788 9.8690753 3.0498782 19.96403 6.5933182 -439.30788 0 1843700 -439.30788 -439.30788 0.13652756 0.22832799 0.20977765 -0.028522973 -439.30788 0 1843800 -439.30788 -439.30788 0.54451079 0.80590052 0.2258394 0.60179244 -439.30788 0 1843900 -439.30788 -439.30788 -0.016412675 -0.018141879 -0.029394573 -0.0017015717 -439.30788 0 1844000 -439.30788 -439.30788 -0.011367197 -0.011895372 -0.0069747635 -0.015231456 -439.30788 0 1844100 -439.30788 -439.30788 -0.013483143 -0.01980502 -0.0044215521 -0.016222856 -439.30788 0 1844200 -439.30788 -439.30788 0.0062304059 0.008429638 0.060156214 -0.049894634 -439.30788 0 1844265 -439.30788 -439.30788 -0.0035752912 -0.0084513454 0.0051889253 -0.0074634536 -439.30788 0 Loop time of 0.337335 on 1 procs for 786 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 = -439.306289005 -439.307881479 -439.307881479 Force two-norm initial, final = 0.890738 1.55055e-05 Force max component initial, final = 0.703118 1.03917e-05 Final line search alpha, max atom move = 1 1.03917e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26096 | 0.26096 | 0.26096 | 0.0 | 77.36 Neigh | 0.023494 | 0.023494 | 0.023494 | 0.0 | 6.96 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 4.01 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.05 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.19 Other | | 0.03856 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 105 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 : 1844265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844265 -439.32183 -439.32183 -241.89608 36.805771 -464.2285 -298.26551 -439.32183 0 1844300 -439.32271 -439.32271 4.6628488 4.8122091 16.414373 -7.2380353 -439.32271 0 1844400 -439.32275 -439.32275 -0.4347499 1.8608169 0.78162004 -3.9466866 -439.32275 0 1844500 -439.32275 -439.32275 1.1994621 1.8735407 2.1561762 -0.43133048 -439.32275 0 1844600 -439.32275 -439.32275 -0.076687912 0.13428779 -0.097334532 -0.267017 -439.32275 0 1844700 -439.32275 -439.32275 -0.0056018504 0.002289633 0.0098606395 -0.028955824 -439.32275 0 1844800 -439.32275 -439.32275 0.011241123 0.021578911 0.0068848897 0.0052595687 -439.32275 0 1844900 -439.32275 -439.32275 0.00071625633 -0.0074097385 0.0034497807 0.0061087268 -439.32275 0 1845000 -439.32275 -439.32275 1.5400919e-05 1.2609128e-05 -7.8186167e-06 4.1412247e-05 -439.32275 0 1845100 -439.32275 -439.32275 7.4265415e-08 5.0292746e-07 6.4177615e-07 -9.2190736e-07 -439.32275 0 1845200 -439.32275 -439.32275 6.1752492e-08 1.1482775e-07 3.9792604e-08 3.063712e-08 -439.32275 0 1845300 -439.32275 -439.32275 2.804748e-08 -5.2499068e-08 2.0239251e-07 -6.5751004e-08 -439.32275 0 1845367 -439.32275 -439.32275 9.7317254e-08 8.1263092e-08 6.1487039e-08 1.4920163e-07 -439.32275 0 Loop time of 0.486355 on 1 procs for 1102 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 = -439.321833382 -439.322748989 -439.322748989 Force two-norm initial, final = 0.688931 2.22306e-10 Force max component initial, final = 0.570931 1.83477e-10 Final line search alpha, max atom move = 1 1.83477e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3914 | 0.3914 | 0.3914 | 0.0 | 80.48 Neigh | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.21 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 3.87 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.04 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.20 Other | | 0.05929 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1845367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845367 -439.31753 -439.31753 -10.056416 344.13989 -334.2296 -40.079538 -439.31753 0 1845400 -439.31805 -439.31805 14.373376 8.9689369 20.633348 13.517844 -439.31805 0 1845500 -439.31806 -439.31806 -4.2171461 -5.0205169 -6.1222153 -1.5087063 -439.31806 0 1845600 -439.31806 -439.31806 -1.5862661 -5.7237375 0.26203873 0.7029006 -439.31806 0 1845700 -439.31806 -439.31806 -0.2365568 -0.78921851 -0.59280869 0.67235679 -439.31806 0 1845800 -439.31806 -439.31806 0.053547424 0.036981768 0.029865846 0.093794657 -439.31806 0 1845900 -439.31806 -439.31806 0.021793297 0.0030128396 0.032424414 0.029942639 -439.31806 0 1846000 -439.31806 -439.31806 0.0061808862 -0.0075998776 0.020649776 0.0054927605 -439.31806 0 1846100 -439.31806 -439.31806 -6.2935638e-06 -1.017155e-05 -6.5070251e-06 -2.2021167e-06 -439.31806 0 1846200 -439.31806 -439.31806 -3.3808683e-08 4.3580053e-07 -3.705543e-07 -1.6667227e-07 -439.31806 0 1846300 -439.31806 -439.31806 8.3791591e-09 1.7126878e-09 2.3067944e-08 3.5684585e-10 -439.31806 0 1846334 -439.31806 -439.31806 1.0614101e-08 8.5716115e-09 1.7445723e-08 5.8249701e-09 -439.31806 0 Loop time of 0.428591 on 1 procs for 967 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 = -439.317526437 -439.318062859 -439.318062859 Force two-norm initial, final = 0.596424 2.52786e-11 Force max component initial, final = 0.423186 2.14618e-11 Final line search alpha, max atom move = 1 2.14618e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34437 | 0.34437 | 0.34437 | 0.0 | 80.35 Neigh | 0.01551 | 0.01551 | 0.01551 | 0.0 | 3.62 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 3.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.04 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.20 Other | | 0.05153 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1846334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846334 -439.28821 -439.28821 355.07717 844.59883 -192.78151 413.41419 -439.28821 0 1846400 -439.29066 -439.29066 -1.5233045 -1.9970832 -0.36906139 -2.2037688 -439.29066 0 1846500 -439.29069 -439.29069 1.5383774 4.5587778 5.8110527 -5.7546983 -439.29069 0 1846600 -439.2907 -439.2907 0.29948025 0.13677147 0.22345568 0.5382136 -439.2907 0 1846700 -439.2907 -439.2907 0.29267702 0.22375302 0.52446617 0.12981187 -439.2907 0 1846800 -439.2907 -439.2907 0.099930685 0.032737346 0.012034483 0.25502022 -439.2907 0 1846900 -439.2907 -439.2907 0.084902173 0.12032644 0.13170507 0.0026750111 -439.2907 0 1847000 -439.2907 -439.2907 0.056778356 0.066655707 0.023479084 0.080200276 -439.2907 0 1847100 -439.2907 -439.2907 -0.00014570796 -0.00038160764 -9.8032783e-05 4.2516543e-05 -439.2907 0 1847200 -439.2907 -439.2907 1.323538e-06 5.3117345e-06 3.8451995e-05 -3.9793115e-05 -439.2907 0 1847300 -439.2907 -439.2907 1.4206247e-07 1.4713605e-07 6.6310173e-08 2.1274119e-07 -439.2907 0 1847400 -439.2907 -439.2907 -8.0422185e-10 3.4517195e-09 6.8043603e-10 -6.544821e-09 -439.2907 0 1847500 -439.2907 -439.2907 -4.732947e-09 -1.1400991e-08 -8.3587243e-09 5.5608745e-09 -439.2907 0 1847522 -439.2907 -439.2907 4.5212088e-10 -5.4118288e-10 1.5705781e-09 3.2696745e-10 -439.2907 0 Loop time of 0.549609 on 1 procs for 1188 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 = -439.288214668 -439.290696208 -439.290696208 Force two-norm initial, final = 1.19543 2.77182e-12 Force max component initial, final = 1.03859 1.93269e-12 Final line search alpha, max atom move = 1 1.93269e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43564 | 0.43564 | 0.43564 | 0.0 | 79.26 Neigh | 0.025577 | 0.025577 | 0.025577 | 0.0 | 4.65 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 3.85 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.04 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.19 Other | | 0.06599 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 108 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 : 1847522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847522 -439.23134 -439.23134 729.11861 1339.3467 -63.998762 912.00786 -439.23134 0 1847600 -439.23843 -439.23843 3.6361935 5.1193296 13.878296 -8.0890456 -439.23843 0 1847700 -439.23851 -439.23851 -0.2923356 2.9337841 -5.8406423 2.0298513 -439.23851 0 1847800 -439.23852 -439.23852 1.4548086 0.54429349 0.83557365 2.9845585 -439.23852 0 1847900 -439.23852 -439.23852 -0.13038689 -0.31618708 0.045631428 -0.12060503 -439.23852 0 1847964 -439.23852 -439.23852 -0.011725946 -0.02615024 0.032790968 -0.041818566 -439.23852 0 Loop time of 0.261436 on 1 procs for 442 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 = -439.231338833 -439.238523476 -439.238523476 Force two-norm initial, final = 2.02301 8.6864e-05 Force max component initial, final = 1.64725 5.14502e-05 Final line search alpha, max atom move = 1 5.14502e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1815 | 0.1815 | 0.1815 | 0.0 | 69.42 Neigh | 0.040392 | 0.040392 | 0.040392 | 0.0 | 15.45 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 4.38 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.18 Other | | 0.02756 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 158 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 : 1847964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847964 -439.15402 -439.15402 938.31703 1551.6257 36.875044 1226.4503 -439.15402 0 1848000 -439.16528 -439.16528 -21.686197 -12.716848 -25.488977 -26.852765 -439.16528 0 1848100 -439.16567 -439.16567 -56.597975 -60.426587 -60.664421 -48.702916 -439.16567 0 1848200 -439.1657 -439.1657 0.65770238 1.0699577 -4.3404235 5.243573 -439.1657 0 1848300 -439.16571 -439.16571 1.2214431 0.94962876 0.92876575 1.7859347 -439.16571 0 1848400 -439.16571 -439.16571 -0.024949599 -0.011760522 -0.024537559 -0.038550715 -439.16571 0 1848500 -439.16571 -439.16571 -0.00046755477 0.005012241 -0.0046515023 -0.001763403 -439.16571 0 1848600 -439.16571 -439.16571 -5.1821109e-06 -1.0025363e-05 -1.4297914e-07 -5.3779906e-06 -439.16571 0 1848700 -439.16571 -439.16571 -4.7204225e-07 -7.0994193e-07 -2.239594e-07 -4.8222542e-07 -439.16571 0 1848800 -439.16571 -439.16571 4.5086695e-09 4.9698008e-09 1.2410835e-09 7.3151241e-09 -439.16571 0 1848864 -439.16571 -439.16571 1.3954342e-08 1.1676741e-08 5.3446475e-09 2.4841637e-08 -439.16571 0 Loop time of 0.439083 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 = -439.154024561 -439.165706766 -439.165706766 Force two-norm initial, final = 2.472 3.46745e-11 Force max component initial, final = 1.90903 3.05775e-11 Final line search alpha, max atom move = 1 3.05775e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33228 | 0.33228 | 0.33228 | 0.0 | 75.68 Neigh | 0.040004 | 0.040004 | 0.040004 | 0.0 | 9.11 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 3.97 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.04 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.19 Other | | 0.04834 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1848864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848864 -439.07086 -439.07086 859.37381 1235.4054 93.292994 1249.423 -439.07086 0 1848900 -439.08171 -439.08171 -26.547549 -22.305976 -5.3250225 -52.011649 -439.08171 0 1849000 -439.08229 -439.08229 7.8827352 7.7249302 15.438408 0.48486759 -439.08229 0 1849100 -439.0823 -439.0823 -0.010724489 0.15229139 -0.52636071 0.34189586 -439.0823 0 1849200 -439.0823 -439.0823 -0.61064559 -0.43224731 -0.86261726 -0.53707221 -439.0823 0 1849300 -439.0823 -439.0823 0.015834639 0.034854689 0.012902087 -0.00025286015 -439.0823 0 1849400 -439.0823 -439.0823 0.020239095 0.040428307 0.013609354 0.0066796254 -439.0823 0 1849500 -439.0823 -439.0823 0.033020762 0.0082264277 0.079026733 0.011809126 -439.0823 0 1849600 -439.0823 -439.0823 0.00084179322 -0.0071075213 -0.011502363 0.021135264 -439.0823 0 1849700 -439.0823 -439.0823 0.00099080299 0.0014770456 0.0012308467 0.00026451663 -439.0823 0 1849800 -439.0823 -439.0823 7.8473276e-06 -6.0493172e-05 0.00021833574 -0.00013430059 -439.0823 0 1849900 -439.0823 -439.0823 7.6615803e-05 0.0001604338 0.00012063709 -5.122348e-05 -439.0823 0 1849952 -439.0823 -439.0823 -2.0883732e-06 -9.4357078e-06 -5.8683224e-06 9.0389104e-06 -439.0823 0 Loop time of 0.607959 on 1 procs for 1088 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 = -439.070856295 -439.082302709 -439.082302709 Force two-norm initial, final = 2.20773 1.80733e-08 Force max component initial, final = 1.53802 1.1612e-08 Final line search alpha, max atom move = 1 1.1612e-08 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47926 | 0.47926 | 0.47926 | 0.0 | 78.83 Neigh | 0.038939 | 0.038939 | 0.038939 | 0.0 | 6.40 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 3.68 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.04 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.17 Other | | 0.0661 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 151 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 : 1849952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849952 -438.9796 -438.9796 354.5089 109.41918 81.06727 873.04026 -438.9796 0 1850000 -438.98517 -438.98517 -4.3039796 86.749568 -120.37489 20.713383 -438.98517 0 1850100 -438.98542 -438.98542 9.9607223 15.94688 6.1206951 7.8145914 -438.98542 0 1850200 -438.98544 -438.98544 0.8853061 1.713985 0.55307246 0.38886086 -438.98544 0 1850300 -438.98544 -438.98544 2.0541478 2.7370649 1.2786597 2.1467189 -438.98544 0 1850400 -438.98544 -438.98544 1.1632117 2.8149937 0.40924733 0.26539417 -438.98544 0 1850500 -438.98544 -438.98544 -0.21233765 -0.1719029 -0.1973685 -0.26774155 -438.98544 0 1850600 -438.98544 -438.98544 -0.0011046373 0.012958527 -0.012564279 -0.0037081609 -438.98544 0 1850605 -438.98544 -438.98544 -0.0063621345 0.0031962071 -0.015239415 -0.0070431959 -438.98544 0 Loop time of 0.329726 on 1 procs for 653 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 = -438.979597527 -438.985441939 -438.985441939 Force two-norm initial, final = 1.13046 2.15919e-05 Force max component initial, final = 1.07526 1.87731e-05 Final line search alpha, max atom move = 1 1.87731e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23303 | 0.23303 | 0.23303 | 0.0 | 70.67 Neigh | 0.048325 | 0.048325 | 0.048325 | 0.0 | 14.66 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 4.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.16 Other | | 0.03374 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1850605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850605 -438.8684 -438.8684 -143.11049 -961.07161 20.742086 510.99806 -438.8684 0 1850700 -438.87045 -438.87045 -6.5444178 -6.7379187 -3.1251804 -9.7701541 -438.87045 0 1850800 -438.87048 -438.87048 -0.81909594 -0.99133754 -1.6222917 0.15634138 -438.87048 0 1850900 -438.87048 -438.87048 0.44296116 7.8639698 0.77248743 -7.3075737 -438.87048 0 1851000 -438.87048 -438.87048 -0.37080156 0.48819773 -0.80209982 -0.7985026 -438.87048 0 1851100 -438.87048 -438.87048 0.051897821 -0.035073539 0.074077613 0.11668939 -438.87048 0 1851200 -438.87048 -438.87048 0.0021315352 0.00055554283 0.0062837947 -0.00044473209 -438.87048 0 1851280 -438.87048 -438.87048 0.00030718552 -0.00053859249 0.00046981139 0.00099033766 -438.87048 0 Loop time of 0.333154 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 = -438.868401403 -438.870483503 -438.870483503 Force two-norm initial, final = 1.34877 1.64082e-06 Force max component initial, final = 1.18393 1.21923e-06 Final line search alpha, max atom move = 1 1.21923e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24568 | 0.24568 | 0.24568 | 0.0 | 73.74 Neigh | 0.037205 | 0.037205 | 0.037205 | 0.0 | 11.17 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 4.04 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.18 Other | | 0.03608 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1851280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851280 -438.74754 -438.74754 -228.62438 -1181.4334 -16.595723 512.15601 -438.74754 0 1851300 -438.74951 -438.74951 5.8076149 52.312732 -31.99857 -2.8913166 -438.74951 0 1851400 -438.74967 -438.74967 4.7402097 0.11532547 -2.4835601 16.588864 -438.74967 0 1851500 -438.74969 -438.74969 -1.1722131 -3.2084411 1.051558 -1.3597561 -438.74969 0 1851600 -438.74969 -438.74969 0.18933279 0.18348846 0.1362841 0.24822583 -438.74969 0 1851700 -438.74969 -438.74969 -0.012024131 -0.0080373398 -0.016316814 -0.01171824 -438.74969 0 1851800 -438.74969 -438.74969 -0.0029707965 -0.014036893 0.0030019962 0.0021225075 -438.74969 0 1851900 -438.74969 -438.74969 -0.00085436068 -0.0001697692 0.0010057565 -0.0033990694 -438.74969 0 1852000 -438.74969 -438.74969 1.2489879e-05 -0.00018761273 0.00017613341 4.8948957e-05 -438.74969 0 1852100 -438.74969 -438.74969 1.8176476e-07 1.9507975e-07 1.6201466e-07 1.8819986e-07 -438.74969 0 1852200 -438.74969 -438.74969 2.0610177e-09 3.4284414e-09 -2.5839169e-10 3.0130035e-09 -438.74969 0 1852224 -438.74969 -438.74969 1.2334661e-08 2.7752521e-08 2.4173068e-09 6.8341555e-09 -438.74969 0 Loop time of 0.42356 on 1 procs for 944 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 = -438.747544988 -438.749687369 -438.749687369 Force two-norm initial, final = 1.5918 3.54976e-11 Force max component initial, final = 1.45525 3.42191e-11 Final line search alpha, max atom move = 1 3.42191e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32459 | 0.32459 | 0.32459 | 0.0 | 76.63 Neigh | 0.033909 | 0.033909 | 0.033909 | 0.0 | 8.01 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 3.93 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.04 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.18 Other | | 0.04749 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1852224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852224 -438.63547 -438.63547 -75.773493 -912.70451 0.789239 684.59479 -438.63547 0 1852300 -438.6382 -438.6382 0.50171648 1.6647243 -3.3834444 3.2238696 -438.6382 0 1852400 -438.63827 -438.63827 5.8059574 9.1203077 3.0223983 5.2751661 -438.63827 0 1852500 -438.63827 -438.63827 0.070568018 0.52986292 -0.43584827 0.1176894 -438.63827 0 1852600 -438.63827 -438.63827 -0.076284961 -0.031722921 -0.33335763 0.13622567 -438.63827 0 1852700 -438.63827 -438.63827 -0.20243726 -0.22992206 -0.30187746 -0.075512259 -438.63827 0 1852774 -438.63827 -438.63827 -0.033701898 -0.00191809 -0.050141409 -0.049046194 -438.63827 0 Loop time of 0.256517 on 1 procs for 550 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 = -438.635465907 -438.638274676 -438.638274676 Force two-norm initial, final = 1.41757 0.000123912 Force max component initial, final = 1.12408 6.1732e-05 Final line search alpha, max atom move = 1 6.1732e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19185 | 0.19185 | 0.19185 | 0.0 | 74.79 Neigh | 0.025972 | 0.025972 | 0.025972 | 0.0 | 10.13 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 4.04 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.17 Other | | 0.02783 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 113 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 : 1852774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852774 -438.54054 -438.54054 99.171093 -572.21303 38.51362 831.21269 -438.54054 0 1852800 -438.54345 -438.54345 -79.053181 -120.35803 -80.800114 -36.001397 -438.54345 0 1852900 -438.54394 -438.54394 -1.7309676 0.71138097 -5.8299726 -0.074311248 -438.54394 0 1853000 -438.54396 -438.54396 -1.6691037 1.1738333 -2.660991 -3.5201534 -438.54396 0 1853100 -438.54396 -438.54396 1.9317086 0.056485772 3.3988735 2.3397664 -438.54396 0 1853200 -438.54396 -438.54396 -0.2707412 -0.52324786 -0.3396179 0.050642173 -438.54396 0 1853300 -438.54396 -438.54396 -0.1567915 -0.26005662 -0.099676006 -0.11064187 -438.54396 0 1853400 -438.54396 -438.54396 -0.029945779 -0.027354527 -0.014115027 -0.048367782 -438.54396 0 1853500 -438.54396 -438.54396 -0.17859311 -0.099073969 -0.094181678 -0.34252368 -438.54396 0 1853551 -438.54396 -438.54396 -0.082725879 -0.1234912 0.015213065 -0.1398995 -438.54396 0 Loop time of 0.382268 on 1 procs for 777 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 = -438.540538536 -438.543959519 -438.543959519 Force two-norm initial, final = 1.26461 0.000235948 Force max component initial, final = 1.02368 0.000172222 Final line search alpha, max atom move = 1 0.000172222 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28595 | 0.28595 | 0.28595 | 0.0 | 74.80 Neigh | 0.038886 | 0.038886 | 0.038886 | 0.0 | 10.17 Comm | 0.015365 | 0.015365 | 0.015365 | 0.0 | 4.02 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.04 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.17 Other | | 0.04124 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 151 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 : 1853551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853551 -438.46616 -438.46616 185.23503 -355.19609 61.25762 849.64357 -438.46616 0 1853600 -438.46935 -438.46935 5.2612055 6.8804649 1.9209752 6.9821764 -438.46935 0 1853700 -438.4695 -438.4695 0.054232433 3.0042276 1.7366774 -4.5782076 -438.4695 0 1853800 -438.4695 -438.4695 -0.22234656 0.065885171 -0.39841053 -0.33451433 -438.4695 0 1853900 -438.46951 -438.46951 0.16402608 0.57500384 -0.59830477 0.51537916 -438.46951 0 1854000 -438.46951 -438.46951 -0.026422087 -0.078194906 0.0024560463 -0.0035274025 -438.46951 0 1854100 -438.46951 -438.46951 -4.9238805e-05 -0.00015595906 0.00014491993 -0.00013667728 -438.46951 0 1854200 -438.46951 -438.46951 1.0191836e-05 2.2367078e-05 1.5648729e-06 6.6435569e-06 -438.46951 0 1854300 -438.46951 -438.46951 -5.2935381e-07 -3.5126202e-07 -3.6601513e-07 -8.7078428e-07 -438.46951 0 1854400 -438.46951 -438.46951 8.6373117e-09 4.7698012e-09 1.8073459e-08 3.0686748e-09 -438.46951 0 1854500 -438.46951 -438.46951 -1.8031993e-09 1.1875998e-10 -2.646401e-09 -2.8819568e-09 -438.46951 0 1854562 -438.46951 -438.46951 -1.5567227e-09 -2.0584395e-09 8.3125572e-10 -3.4429843e-09 -438.46951 0 Loop time of 0.490809 on 1 procs for 1011 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 = -438.466155411 -438.469505683 -438.469505683 Force two-norm initial, final = 1.16129 5.19838e-12 Force max component initial, final = 1.04647 4.23937e-12 Final line search alpha, max atom move = 1 4.23937e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37934 | 0.37934 | 0.37934 | 0.0 | 77.29 Neigh | 0.036286 | 0.036286 | 0.036286 | 0.0 | 7.39 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 3.85 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.18 Other | | 0.05521 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 150 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 : 1854562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854562 -438.41107 -438.41107 216.96006 -211.44348 70.243856 792.0798 -438.41107 0 1854600 -438.41366 -438.41366 -172.05158 -196.08223 -315.70825 -4.3642769 -438.41366 0 1854700 -438.41385 -438.41385 1.3725162 9.0670845 38.07079 -43.020326 -438.41385 0 1854800 -438.41388 -438.41388 0.017521102 2.7193739 2.1802259 -4.8470365 -438.41388 0 1854900 -438.41388 -438.41388 0.046099909 0.12937416 -0.15321008 0.16213565 -438.41388 0 1855000 -438.41388 -438.41388 -0.054866613 -0.06808457 -0.04283876 -0.053676508 -438.41388 0 1855100 -438.41388 -438.41388 -0.028876726 -0.0072063318 -0.027895307 -0.05152854 -438.41388 0 1855200 -438.41388 -438.41388 -0.017726715 0.0059414409 -0.028324562 -0.030797025 -438.41388 0 1855300 -438.41388 -438.41388 0.0030989588 -0.018940375 0.0040556593 0.024181592 -438.41388 0 1855400 -438.41388 -438.41388 0.0027400693 0.0027732266 0.003172552 0.0022744293 -438.41388 0 1855500 -438.41388 -438.41388 0.00022591241 8.8226709e-05 -0.00042888923 0.0010183998 -438.41388 0 1855600 -438.41388 -438.41388 -0.00044871526 -0.00020555514 -0.00034492934 -0.00079566131 -438.41388 0 1855700 -438.41388 -438.41388 2.1382304e-09 -4.1950073e-08 4.525366e-08 3.1111037e-09 -438.41388 0 1855788 -438.41388 -438.41388 -2.2922865e-08 -3.170777e-08 -2.6834174e-08 -1.0226651e-08 -438.41388 0 Loop time of 0.577112 on 1 procs for 1226 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 = -438.411070378 -438.413878278 -438.413878278 Force two-norm initial, final = 1.03795 5.28261e-11 Force max component initial, final = 0.975698 3.90746e-11 Final line search alpha, max atom move = 1 3.90746e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4594 | 0.4594 | 0.4594 | 0.0 | 79.60 Neigh | 0.029074 | 0.029074 | 0.029074 | 0.0 | 5.04 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 3.75 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.04 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.20 Other | | 0.06561 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 117 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 : 1855788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855788 -438.37238 -438.37238 221.15276 -98.234326 69.985463 691.70715 -438.37238 0 1855800 -438.37401 -438.37401 -35.780139 -3.863741 -30.747814 -72.728863 -438.37401 0 1855900 -438.37443 -438.37443 6.2647918 16.535568 -7.7635743 10.022381 -438.37443 0 1856000 -438.37447 -438.37447 -9.8829944 -7.7586216 -12.927573 -8.9627882 -438.37447 0 1856100 -438.37447 -438.37447 0.81788719 -0.1918729 4.7748089 -2.1292745 -438.37447 0 1856200 -438.37447 -438.37447 0.39089621 1.0302453 0.39453324 -0.25208989 -438.37447 0 1856300 -438.37447 -438.37447 0.0010623276 -0.0017277095 0.008497573 -0.0035828808 -438.37447 0 1856400 -438.37447 -438.37447 4.7541636e-05 1.5877336e-06 -6.1470311e-05 0.00020250749 -438.37447 0 1856500 -438.37447 -438.37447 3.8653949e-05 3.8087755e-05 3.8036583e-05 3.983751e-05 -438.37447 0 1856600 -438.37447 -438.37447 5.1676342e-08 1.1482221e-07 5.9935565e-09 3.4213264e-08 -438.37447 0 1856652 -438.37447 -438.37447 -2.160736e-08 -4.4023993e-08 2.8830803e-09 -2.3681167e-08 -438.37447 0 Loop time of 0.424531 on 1 procs for 864 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 = -438.372376027 -438.374473176 -438.374473176 Force two-norm initial, final = 0.887305 6.28863e-11 Force max component initial, final = 0.852182 5.42541e-11 Final line search alpha, max atom move = 1 5.42541e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3175 | 0.3175 | 0.3175 | 0.0 | 74.79 Neigh | 0.04318 | 0.04318 | 0.04318 | 0.0 | 10.17 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 4.01 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.17 Other | | 0.04592 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 192 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 : 1856652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856652 -438.34673 -438.34673 194.31816 -27.960802 61.353128 549.56217 -438.34673 0 1856700 -438.34796 -438.34796 -19.535453 -39.465362 -43.79412 24.653122 -438.34796 0 1856800 -438.34805 -438.34805 0.35441451 2.7607857 -2.7708076 1.0732654 -438.34805 0 1856900 -438.34806 -438.34806 -0.27455433 0.098006164 -0.57529032 -0.34637883 -438.34806 0 1857000 -438.34806 -438.34806 0.044505659 -0.18190395 -0.046375252 0.36179618 -438.34806 0 1857100 -438.34806 -438.34806 -0.11932935 -0.142115 -0.10208953 -0.11378352 -438.34806 0 1857161 -438.34806 -438.34806 0.0062751836 0.010367287 0.0074042713 0.0010539927 -438.34806 0 Loop time of 0.256612 on 1 procs for 509 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 = -438.346729987 -438.348055525 -438.348055525 Force two-norm initial, final = 0.700518 3.98382e-05 Force max component initial, final = 0.677155 1.2777e-05 Final line search alpha, max atom move = 1 1.2777e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18869 | 0.18869 | 0.18869 | 0.0 | 73.53 Neigh | 0.029271 | 0.029271 | 0.029271 | 0.0 | 11.41 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 4.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.15 Other | | 0.02762 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 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 : 1857161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857161 -438.33135 -438.33135 144.99663 6.8319525 47.166019 380.9919 -438.33135 0 1857200 -438.33195 -438.33195 16.257897 33.518297 12.253155 3.0022375 -438.33195 0 1857300 -438.332 -438.332 -1.2089248 0.14501453 -2.280471 -1.491318 -438.332 0 1857400 -438.332 -438.332 0.56784297 1.0854495 -0.020356751 0.63843618 -438.332 0 1857500 -438.332 -438.332 0.046753804 0.14682095 0.14406236 -0.15062189 -438.332 0 1857600 -438.332 -438.332 0.075409582 0.012583047 0.050761027 0.16288467 -438.332 0 1857700 -438.332 -438.332 0.047638942 0.068625943 0.066591696 0.0076991871 -438.332 0 1857800 -438.332 -438.332 0.029608716 0.042776299 0.039786439 0.0062634111 -438.332 0 1857900 -438.332 -438.332 0.021647213 0.049371589 0.0046561793 0.010913871 -438.332 0 1858000 -438.332 -438.332 1.1671829e-06 1.9938637e-06 6.1200209e-06 -4.612336e-06 -438.332 0 1858100 -438.332 -438.332 -5.2970917e-07 -2.0190359e-06 5.1755552e-07 -8.7647175e-08 -438.332 0 1858147 -438.332 -438.332 1.2586218e-07 -1.8113102e-07 3.0802256e-07 2.5069501e-07 -438.332 0 Loop time of 0.436491 on 1 procs for 986 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 = -438.331345431 -438.332004842 -438.332004842 Force two-norm initial, final = 0.486419 5.42224e-10 Force max component initial, final = 0.469504 3.79613e-10 Final line search alpha, max atom move = 1 3.79613e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33792 | 0.33792 | 0.33792 | 0.0 | 77.42 Neigh | 0.030781 | 0.030781 | 0.030781 | 0.0 | 7.05 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 3.85 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.04 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.19 Other | | 0.04997 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1858147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858147 -438.3245 -438.3245 75.833255 12.81364 25.483284 189.20284 -438.3245 0 1858200 -438.32469 -438.32469 1.2024411 1.8433961 1.722135 0.041792325 -438.32469 0 1858300 -438.3247 -438.3247 1.0844826 0.20653281 1.3422435 1.7046713 -438.3247 0 1858400 -438.32471 -438.32471 0.96909636 0.73315512 0.41848115 1.7556528 -438.32471 0 1858500 -438.32471 -438.32471 -0.10827049 -0.69318683 0.59156989 -0.22319453 -438.32471 0 1858600 -438.32471 -438.32471 -0.05156671 0.00013389149 -0.08171157 -0.073122453 -438.32471 0 1858700 -438.32471 -438.32471 -0.024866219 -0.0018796289 -0.041397127 -0.031321901 -438.32471 0 1858800 -438.32471 -438.32471 -0.0082215891 -0.00097355651 -0.017781213 -0.0059099974 -438.32471 0 1858900 -438.32471 -438.32471 -0.00085052431 -0.0002447503 -0.00026842058 -0.0020384021 -438.32471 0 1859000 -438.32471 -438.32471 1.4189466e-08 6.6292968e-08 -5.1679409e-08 2.7954838e-08 -438.32471 0 1859100 -438.32471 -438.32471 -1.0788637e-07 -5.3567606e-08 -9.5090859e-08 -1.7500064e-07 -438.32471 0 1859192 -438.32471 -438.32471 3.8099763e-09 3.0524092e-09 3.2389567e-09 5.138563e-09 -438.32471 0 Loop time of 0.456195 on 1 procs for 1045 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 = -438.324495927 -438.324705248 -438.324705248 Force two-norm initial, final = 0.244257 8.63631e-12 Force max component initial, final = 0.233179 6.33284e-12 Final line search alpha, max atom move = 1 6.33284e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36548 | 0.36548 | 0.36548 | 0.0 | 80.11 Neigh | 0.016831 | 0.016831 | 0.016831 | 0.0 | 3.69 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 3.86 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.04 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.19 Other | | 0.05525 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 72 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 : 1859192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859192 -438.3254 -438.3254 -8.0323194 -1.8249558 -2.8594046 -19.412598 -438.3254 0 1859200 -438.32544 -438.32544 -8.4497137 -10.472083 -9.743653 -5.1334053 -438.32544 0 1859300 -438.32546 -438.32546 0.12945665 -0.15973248 2.6237772 -2.0756748 -438.32546 0 1859400 -438.32546 -438.32546 1.4335462 2.6326831 0.58447152 1.083484 -438.32546 0 1859500 -438.32546 -438.32546 0.31744752 0.64327773 0.10278927 0.20627554 -438.32546 0 1859600 -438.32546 -438.32546 0.30005065 0.17830698 0.019086608 0.70275836 -438.32546 0 1859700 -438.32546 -438.32546 0.048917652 -0.036074095 0.086127987 0.096699064 -438.32546 0 1859800 -438.32546 -438.32546 0.18204778 0.16055314 0.36232385 0.023266338 -438.32546 0 1859900 -438.32546 -438.32546 -0.025413044 0.28417368 -0.50706863 0.14665582 -438.32546 0 1860000 -438.32546 -438.32546 0.013691613 0.0011470659 0.097876412 -0.057948639 -438.32546 0 1860100 -438.32546 -438.32546 -0.024512006 -0.028699765 -0.016649026 -0.028187227 -438.32546 0 1860106 -438.32546 -438.32546 -0.0026698924 -0.001659827 -0.006530838 0.00018098787 -438.32546 0 Loop time of 0.405996 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 = -438.325395391 -438.325457326 -438.325457326 Force two-norm initial, final = 0.0420604 9.03086e-06 Force max component initial, final = 0.0239257 8.04912e-06 Final line search alpha, max atom move = 1 8.04912e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33244 | 0.33244 | 0.33244 | 0.0 | 81.88 Neigh | 0.0079718 | 0.0079718 | 0.0079718 | 0.0 | 1.96 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 3.72 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.06 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.20 Other | | 0.04944 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1860106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860106 -438.33406 -438.33406 -87.297612 -12.380512 -29.35322 -220.1591 -438.33406 0 1860200 -438.33432 -438.33432 0.87195777 1.1741314 0.080087009 1.3616549 -438.33432 0 1860300 -438.33432 -438.33432 0.96453681 -0.50005507 1.0798644 2.3138011 -438.33432 0 1860400 -438.33432 -438.33432 0.26819473 0.39114977 0.38779311 0.025641313 -438.33432 0 1860500 -438.33432 -438.33432 -0.099189161 -0.10716578 -0.10332086 -0.087080844 -438.33432 0 1860600 -438.33432 -438.33432 -0.03451715 -0.023230444 -0.027072012 -0.053248994 -438.33432 0 1860695 -438.33432 -438.33432 0.11152727 0.16510175 0.017044619 0.15243545 -438.33432 0 Loop time of 0.284862 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 = -438.334058704 -438.334323813 -438.334323813 Force two-norm initial, final = 0.28295 0.000320587 Force max component initial, final = 0.271341 0.00020347 Final line search alpha, max atom move = 1 0.00020347 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22782 | 0.22782 | 0.22782 | 0.0 | 79.98 Neigh | 0.011708 | 0.011708 | 0.011708 | 0.0 | 4.11 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 3.74 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.21 Other | | 0.03399 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1860695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860695 -438.35143 -438.35143 -148.22108 -0.47282178 -48.150851 -396.03957 -438.35143 0 1860700 -438.35157 -438.35157 -197.5225 -148.52498 -93.257608 -350.78491 -438.35157 0 1860800 -438.35216 -438.35216 -3.2883808 -5.8271225 -3.3288869 -0.70913307 -438.35216 0 1860900 -438.35217 -438.35217 -0.33989912 0.076053424 -0.66942336 -0.42632742 -438.35217 0 1861000 -438.35217 -438.35217 1.1331105 1.5611439 0.68817843 1.1500092 -438.35217 0 1861100 -438.35217 -438.35217 0.051311263 0.05915445 0.057250527 0.037528812 -438.35217 0 1861200 -438.35217 -438.35217 0.044101008 0.09988248 -0.046718554 0.079139098 -438.35217 0 1861300 -438.35217 -438.35217 0.009992146 0.011768027 0.0093063231 0.008902088 -438.35217 0 1861400 -438.35217 -438.35217 -0.019961966 -0.019459708 -0.01822115 -0.022205039 -438.35217 0 1861500 -438.35217 -438.35217 -5.6608985e-05 -5.2470595e-05 -5.0097333e-05 -6.7259029e-05 -438.35217 0 1861600 -438.35217 -438.35217 -2.6055825e-08 -2.7090985e-08 -4.4583615e-08 -6.4928739e-09 -438.35217 0 1861700 -438.35217 -438.35217 5.4213123e-09 9.203605e-09 1.2803956e-08 -5.7436243e-09 -438.35217 0 1861800 -438.35217 -438.35217 -8.2299581e-10 -1.0783108e-09 -1.1221831e-09 -2.684935e-10 -438.35217 0 1861805 -438.35217 -438.35217 1.3182429e-09 -5.5291781e-10 -2.0712098e-09 6.5788563e-09 -438.35217 0 Loop time of 0.518356 on 1 procs for 1110 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 = -438.351430796 -438.352172387 -438.352172387 Force two-norm initial, final = 0.505038 8.66143e-12 Force max component initial, final = 0.488084 8.10818e-12 Final line search alpha, max atom move = 1 8.10818e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41346 | 0.41346 | 0.41346 | 0.0 | 79.76 Neigh | 0.02285 | 0.02285 | 0.02285 | 0.0 | 4.41 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 3.71 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.04 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.19 Other | | 0.06163 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 92 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 : 1861805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861805 -438.37944 -438.37944 -184.36264 45.379961 -58.651419 -539.81647 -438.37944 0 1861900 -438.38078 -438.38078 -3.3449262 1.4458719 -2.7182702 -8.7623804 -438.38078 0 1862000 -438.38081 -438.38081 -5.1312889 -4.5605325 -2.0547669 -8.7785674 -438.38081 0 1862100 -438.38081 -438.38081 -0.95024895 -0.80809301 -1.0779195 -0.96473435 -438.38081 0 1862200 -438.38081 -438.38081 0.19790245 0.24528119 0.20047957 0.1479466 -438.38081 0 1862300 -438.38081 -438.38081 0.058002936 0.044778716 0.11142683 0.017803262 -438.38081 0 1862400 -438.38081 -438.38081 0.030212332 0.070129875 -0.013347866 0.033854985 -438.38081 0 1862500 -438.38081 -438.38081 0.049542633 0.10962846 -0.0011473264 0.040146763 -438.38081 0 1862600 -438.38081 -438.38081 2.6185656e-05 2.9830129e-05 2.9393372e-05 1.9333468e-05 -438.38081 0 1862700 -438.38081 -438.38081 -1.7362728e-07 -2.2734032e-07 -1.6564561e-07 -1.278959e-07 -438.38081 0 1862704 -438.38081 -438.38081 -2.4161238e-08 1.1375876e-07 -1.9713679e-07 1.0894322e-08 -438.38081 0 Loop time of 0.429771 on 1 procs for 899 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 = -438.379436324 -438.380812927 -438.380812927 Force two-norm initial, final = 0.688811 2.82173e-10 Force max component initial, final = 0.665213 2.42906e-10 Final line search alpha, max atom move = 1 2.42906e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33404 | 0.33404 | 0.33404 | 0.0 | 77.73 Neigh | 0.029541 | 0.029541 | 0.029541 | 0.0 | 6.87 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 3.87 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.18 Other | | 0.04867 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1862704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862704 -438.42096 -438.42096 -196.44419 127.81038 -63.758664 -653.38429 -438.42096 0 1862800 -438.42298 -438.42298 3.4590778 4.373623 0.78849485 5.2151156 -438.42298 0 1862900 -438.42302 -438.42302 23.589323 28.234552 24.260493 18.272924 -438.42302 0 1863000 -438.42303 -438.42303 2.0142611 2.5104627 1.259601 2.2727195 -438.42303 0 1863100 -438.42303 -438.42303 -1.0629757 -1.3057347 -0.53001846 -1.3531739 -438.42303 0 1863200 -438.42303 -438.42303 -0.09695274 0.024952071 -0.19377706 -0.12203323 -438.42303 0 1863300 -438.42303 -438.42303 -0.17048193 -0.013369943 -0.29065819 -0.20741765 -438.42303 0 1863400 -438.42303 -438.42303 -0.025361129 -0.016136816 -0.036883974 -0.023062596 -438.42303 0 1863500 -438.42303 -438.42303 -0.025912487 -0.023584898 -0.045214109 -0.0089384534 -438.42303 0 1863600 -438.42303 -438.42303 -0.026436431 -0.014058628 -0.023785694 -0.041464972 -438.42303 0 1863700 -438.42303 -438.42303 -0.0025654447 -0.0037023957 -0.01131506 0.0073211215 -438.42303 0 1863800 -438.42303 -438.42303 -0.011760165 -0.012965903 -0.012519072 -0.0097955208 -438.42303 0 1863900 -438.42303 -438.42303 -2.0089183e-05 0.00027583731 -0.00019264926 -0.0001434556 -438.42303 0 Loop time of 0.574282 on 1 procs for 1196 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 = -438.420958144 -438.423034463 -438.423034463 Force two-norm initial, final = 0.84419 5.58957e-07 Force max component initial, final = 0.805061 3.39759e-07 Final line search alpha, max atom move = 1 3.39759e-07 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44113 | 0.44113 | 0.44113 | 0.0 | 76.81 Neigh | 0.043757 | 0.043757 | 0.043757 | 0.0 | 7.62 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 3.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.04 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.19 Other | | 0.06556 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 162 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 : 1863900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863900 -438.47939 -438.47939 -180.06199 249.14861 -61.530955 -727.80362 -438.47939 0 1864000 -438.48203 -438.48203 2.4161553 10.851837 3.3764032 -6.9797744 -438.48203 0 1864100 -438.48206 -438.48206 -13.117291 -8.3559137 -18.210808 -12.78515 -438.48206 0 1864200 -438.48206 -438.48206 -1.7224495 -1.8134594 -1.387331 -1.9665582 -438.48206 0 1864300 -438.48207 -438.48207 0.74731563 1.0289302 1.1328026 0.080214111 -438.48207 0 1864400 -438.48207 -438.48207 0.07006816 0.017171292 0.043491771 0.14954142 -438.48207 0 1864500 -438.48207 -438.48207 0.096176902 -0.0097934179 0.099612993 0.19871113 -438.48207 0 1864600 -438.48207 -438.48207 0.1532268 0.17430401 0.33465377 -0.049277384 -438.48207 0 1864700 -438.48207 -438.48207 -0.057861008 0.020941167 -0.1183366 -0.076187588 -438.48207 0 1864777 -438.48207 -438.48207 0.002951012 -0.00041482395 0.0083354495 0.00093241036 -438.48207 0 Loop time of 0.431245 on 1 procs for 877 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 = -438.479386837 -438.482065608 -438.482065608 Force two-norm initial, final = 0.971773 1.07351e-05 Force max component initial, final = 0.896628 1.02684e-05 Final line search alpha, max atom move = 1 1.02684e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3259 | 0.3259 | 0.3259 | 0.0 | 75.57 Neigh | 0.03762 | 0.03762 | 0.03762 | 0.0 | 8.72 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 4.15 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.20 Other | | 0.0488 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1864777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864777 -438.55721 -438.55721 -138.61467 397.87339 -50.949965 -762.76743 -438.55721 0 1864800 -438.55994 -438.55994 -60.495941 -40.762802 -59.918586 -80.806434 -438.55994 0 1864900 -438.56029 -438.56029 -8.076604 -7.4004097 -6.9483803 -9.881022 -438.56029 0 1865000 -438.56031 -438.56031 -0.85156894 -0.077822416 -1.3095537 -1.1673307 -438.56031 0 1865100 -438.56031 -438.56031 -0.036485508 -0.032053602 0.19615355 -0.27355648 -438.56031 0 1865200 -438.56031 -438.56031 -0.078018354 -0.052902438 -0.075594948 -0.10555767 -438.56031 0 1865300 -438.56031 -438.56031 0.0025891947 -0.018139483 -0.01873451 0.044641577 -438.56031 0 1865400 -438.56031 -438.56031 0.0082328978 0.0072612363 0.007868742 0.0095687152 -438.56031 0 1865500 -438.56031 -438.56031 0.00042807357 0.00042283533 0.00043818185 0.00042320352 -438.56031 0 1865533 -438.56031 -438.56031 -9.8136647e-07 -1.6874891e-05 -2.29624e-05 3.6893192e-05 -438.56031 0 Loop time of 0.354655 on 1 procs for 756 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 = -438.557210642 -438.56031267 -438.56031267 Force two-norm initial, final = 1.08168 6.2144e-08 Force max component initial, final = 0.939565 4.54582e-08 Final line search alpha, max atom move = 1 4.54582e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26705 | 0.26705 | 0.26705 | 0.0 | 75.30 Neigh | 0.03382 | 0.03382 | 0.03382 | 0.0 | 9.54 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 4.01 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.17 Other | | 0.03881 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 146 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 : 1865533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865533 -438.65523 -438.65523 -40.626237 631.61392 -27.512235 -725.98039 -438.65523 0 1865600 -438.65817 -438.65817 -49.351038 -77.655887 -5.9312412 -64.465986 -438.65817 0 1865700 -438.65827 -438.65827 -0.95747864 -2.7294286 0.67675781 -0.81976517 -438.65827 0 1865800 -438.65827 -438.65827 -0.23187859 -0.10426676 0.041707158 -0.63307618 -438.65827 0 1865900 -438.65827 -438.65827 -0.0022386552 -0.3198481 -0.12161128 0.43474341 -438.65827 0 1866000 -438.65827 -438.65827 0.14405025 0.23473481 -0.026095027 0.22351096 -438.65827 0 1866100 -438.65827 -438.65827 0.063432231 0.035016511 0.065931123 0.089349059 -438.65827 0 1866200 -438.65827 -438.65827 0.053512338 0.035227276 -0.025152524 0.15046226 -438.65827 0 1866300 -438.65827 -438.65827 0.19147567 0.24062397 0.13978099 0.19402205 -438.65827 0 1866400 -438.65827 -438.65827 -0.00017028967 -0.00016181132 -0.00043281912 8.3761434e-05 -438.65827 0 1866500 -438.65827 -438.65827 -1.0016145e-05 -3.858329e-05 2.5797517e-05 -1.7262661e-05 -438.65827 0 1866600 -438.65827 -438.65827 -1.0992196e-06 3.1516775e-07 -6.4649012e-06 2.8520747e-06 -438.65827 0 1866700 -438.65827 -438.65827 6.5109558e-08 7.8102694e-08 6.4027662e-08 5.3198317e-08 -438.65827 0 1866734 -438.65827 -438.65827 1.3909715e-08 1.3255252e-08 3.3519821e-09 2.512191e-08 -438.65827 0 Loop time of 0.56572 on 1 procs for 1201 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 = -438.655225293 -438.658271743 -438.658271743 Force two-norm initial, final = 1.20127 3.59993e-11 Force max component initial, final = 0.894136 3.09545e-11 Final line search alpha, max atom move = 1 3.09545e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43917 | 0.43917 | 0.43917 | 0.0 | 77.63 Neigh | 0.033025 | 0.033025 | 0.033025 | 0.0 | 5.84 Comm | 0.022588 | 0.022588 | 0.022588 | 0.0 | 3.99 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.04 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.20 Other | | 0.06961 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1866734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866734 -438.77005 -438.77005 129.01797 975.24889 8.3566123 -596.55158 -438.77005 0 1866800 -438.77249 -438.77249 -58.109753 -85.497776 -5.6422726 -83.189211 -438.77249 0 1866900 -438.77255 -438.77255 5.7506049 4.7048006 9.7379414 2.8090726 -438.77255 0 1867000 -438.77257 -438.77257 -1.4291932 1.8805844 -4.6892869 -1.4788771 -438.77257 0 1867100 -438.77257 -438.77257 2.6158267 4.0669789 3.3488028 0.43169838 -438.77257 0 1867200 -438.77257 -438.77257 -0.009570462 -0.016355572 0.0079648296 -0.020320644 -438.77257 0 1867300 -438.77257 -438.77257 -0.0063468632 0.0064479203 -0.011359533 -0.014128977 -438.77257 0 1867400 -438.77257 -438.77257 -0.0038060541 -0.0065511485 -0.0030878753 -0.0017791385 -438.77257 0 1867500 -438.77257 -438.77257 -3.4086039e-05 -3.8967853e-05 -3.3082982e-05 -3.0207283e-05 -438.77257 0 1867562 -438.77257 -438.77257 -3.0886307e-07 2.663086e-08 3.4755325e-07 -1.3007733e-06 -438.77257 0 Loop time of 0.413952 on 1 procs for 828 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 = -438.770045523 -438.77257169 -438.77257169 Force two-norm initial, final = 1.41623 2.44417e-09 Force max component initial, final = 1.20106 1.60299e-09 Final line search alpha, max atom move = 1 1.60299e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30794 | 0.30794 | 0.30794 | 0.0 | 74.39 Neigh | 0.03996 | 0.03996 | 0.03996 | 0.0 | 9.65 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 4.15 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.17 Other | | 0.04799 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 Neighbor list builds = 168 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 : 1867562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867562 -438.89212 -438.89212 239.88673 1183.6877 13.969546 -477.99704 -438.89212 0 1867600 -438.89407 -438.89407 -8.964238 -7.0429272 -6.4423094 -13.407477 -438.89407 0 1867700 -438.89421 -438.89421 -0.57986702 -0.86057947 -1.7636541 0.88463251 -438.89421 0 1867800 -438.89421 -438.89421 -1.1978833 -2.7936614 -1.2743721 0.47438364 -438.89421 0 1867900 -438.89421 -438.89421 0.12072593 0.023495639 0.16283803 0.17584412 -438.89421 0 1868000 -438.89421 -438.89421 0.0095821559 0.010397721 0.0092969264 0.0090518204 -438.89421 0 1868100 -438.89421 -438.89421 5.1809171e-05 5.5555701e-05 5.5492654e-05 4.4379158e-05 -438.89421 0 1868169 -438.89421 -438.89421 -1.3552007e-06 -1.8218055e-05 9.3811882e-06 4.7712649e-06 -438.89421 0 Loop time of 0.295514 on 1 procs for 607 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 = -438.892120846 -438.894213245 -438.894213245 Force two-norm initial, final = 1.57623 2.75048e-08 Force max component initial, final = 1.45784 2.24138e-08 Final line search alpha, max atom move = 1 2.24138e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22038 | 0.22038 | 0.22038 | 0.0 | 74.57 Neigh | 0.029507 | 0.029507 | 0.029507 | 0.0 | 9.98 Comm | 0.011868 | 0.011868 | 0.011868 | 0.0 | 4.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.17 Other | | 0.03313 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1868169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868169 -439.00496 -439.00496 49.00044 767.86144 -42.460416 -578.3997 -439.00496 0 1868200 -439.00744 -439.00744 -32.568177 23.983128 -42.020487 -79.667174 -439.00744 0 1868300 -439.00768 -439.00768 -5.7831157 -5.7339396 -4.6686991 -6.9467084 -439.00768 0 1868400 -439.00769 -439.00769 -0.19026932 -0.97892846 -1.0958847 1.5040052 -439.00769 0 1868500 -439.00769 -439.00769 0.1257661 0.46796702 -1.0566685 0.96599975 -439.00769 0 1868600 -439.00769 -439.00769 9.4417825e-05 -0.0027728562 -0.0011118813 0.0041679909 -439.00769 0 1868700 -439.00769 -439.00769 -1.1158154e-05 0.00077806717 -0.0011304039 0.00031886228 -439.00769 0 1868800 -439.00769 -439.00769 8.55175e-05 0.00010576324 0.0003098163 -0.00015902704 -439.00769 0 1868900 -439.00769 -439.00769 -1.9605515e-05 -3.2730267e-05 5.0712288e-05 -7.6798567e-05 -439.00769 0 1869000 -439.00769 -439.00769 2.8173601e-08 -4.3703383e-09 1.8788442e-07 -9.8993282e-08 -439.00769 0 1869100 -439.00769 -439.00769 2.9632022e-10 2.7115445e-10 -6.1098415e-09 6.7276478e-09 -439.00769 0 1869152 -439.00769 -439.00769 -7.0649347e-10 -1.9374344e-09 -1.7062718e-09 1.5242258e-09 -439.00769 0 Loop time of 0.437035 on 1 procs for 983 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 = -439.004962989 -439.007688519 -439.007688519 Force two-norm initial, final = 1.19539 3.96489e-12 Force max component initial, final = 0.945835 2.38436e-12 Final line search alpha, max atom move = 1 2.38436e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34145 | 0.34145 | 0.34145 | 0.0 | 78.13 Neigh | 0.026433 | 0.026433 | 0.026433 | 0.0 | 6.05 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 3.93 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.04 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.19 Other | | 0.05099 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 Neighbor list builds = 113 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 : 1869152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869152 -439.09787 -439.09787 -470.61056 -366.45192 -102.4189 -942.96086 -439.09787 0 1869200 -439.10526 -439.10526 36.478175 44.749583 50.468368 14.216574 -439.10526 0 1869300 -439.10562 -439.10562 -9.5044235 -2.8084885 -15.65733 -10.047452 -439.10562 0 1869400 -439.1057 -439.1057 -14.613671 -16.369436 -14.799594 -12.671983 -439.1057 0 1869500 -439.10571 -439.10571 0.26809639 0.50548195 -0.09207997 0.39088718 -439.10571 0 1869600 -439.10571 -439.10571 -0.11212856 -1.1243548 1.0313609 -0.2433918 -439.10571 0 1869700 -439.10571 -439.10571 0.22395912 0.21599119 0.12571533 0.33017084 -439.10571 0 1869800 -439.10571 -439.10571 0.18436234 0.13952842 0.1769594 0.23659919 -439.10571 0 1869900 -439.10571 -439.10571 -0.033269254 0.089998796 -0.068586871 -0.12121969 -439.10571 0 1870000 -439.10571 -439.10571 0.0020329803 -0.0014254858 0.011590127 -0.0040656999 -439.10571 0 1870100 -439.10571 -439.10571 0.0008617884 -0.0019596048 0.004364346 0.00018062402 -439.10571 0 1870200 -439.10571 -439.10571 0.00085697639 8.4683705e-05 0.00062281939 0.0018634261 -439.10571 0 1870300 -439.10571 -439.10571 -1.9248928e-07 -8.1359631e-08 -7.5363163e-09 -4.8857189e-07 -439.10571 0 1870332 -439.10571 -439.10571 3.0913828e-09 -2.7452606e-08 6.7938193e-08 -3.1211438e-08 -439.10571 0 Loop time of 0.559603 on 1 procs for 1180 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 = -439.097874268 -439.105713795 -439.105713795 Force two-norm initial, final = 1.28798 1.20861e-10 Force max component initial, final = 1.16154 8.36484e-11 Final line search alpha, max atom move = 1 8.36484e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42304 | 0.42304 | 0.42304 | 0.0 | 75.60 Neigh | 0.050689 | 0.050689 | 0.050689 | 0.0 | 9.06 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 4.07 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.04 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.18 Other | | 0.06187 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 234 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 : 1870332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870332 -439.18196 -439.18196 -913.27543 -1386.506 -100.89134 -1252.4289 -439.18196 0 1870400 -439.1952 -439.1952 52.406102 109.32848 61.192776 -13.30295 -439.1952 0 1870500 -439.19567 -439.19567 -4.7544577 -1.036542 -8.5690321 -4.6577989 -439.19567 0 1870600 -439.19569 -439.19569 2.2808016 -11.151355 4.1471078 13.846652 -439.19569 0 1870700 -439.1957 -439.1957 0.66552198 1.7498615 0.61715906 -0.37045457 -439.1957 0 1870800 -439.1957 -439.1957 -0.035270577 -0.08058448 -0.024819733 -0.00040751871 -439.1957 0 1870900 -439.1957 -439.1957 -0.044380407 -0.12098147 -0.062234501 0.050074753 -439.1957 0 1871000 -439.1957 -439.1957 -0.028392686 0.019333196 -0.016847941 -0.087663314 -439.1957 0 1871100 -439.1957 -439.1957 -0.018056832 -0.036365822 -0.035059821 0.017255146 -439.1957 0 1871200 -439.1957 -439.1957 -0.043526657 -0.024213677 -0.066520101 -0.039846193 -439.1957 0 1871300 -439.1957 -439.1957 -0.013080604 -0.0010621564 -0.0049754222 -0.033204234 -439.1957 0 1871400 -439.1957 -439.1957 0.020817855 -0.0020998547 0.070572667 -0.0060192481 -439.1957 0 1871500 -439.1957 -439.1957 0.00031255328 0.00060853156 0.00024006205 8.9066221e-05 -439.1957 0 1871600 -439.1957 -439.1957 -0.00025984946 -0.00040893751 -0.00026275843 -0.00010785246 -439.1957 0 1871700 -439.1957 -439.1957 -0.000245703 -0.00017329413 -0.00029982168 -0.00026399319 -439.1957 0 1871800 -439.1957 -439.1957 -2.3998182e-10 5.4355078e-08 -3.2058708e-08 -2.3016315e-08 -439.1957 0 1871900 -439.1957 -439.1957 7.3634561e-09 8.4987577e-09 1.4222367e-08 -6.307565e-10 -439.1957 0 1872000 -439.1957 -439.1957 -5.8760573e-09 -5.6289872e-09 4.0767648e-11 -1.2039952e-08 -439.1957 0 1872006 -439.1957 -439.1957 6.2185679e-10 2.2876195e-09 -5.0098641e-10 7.8937222e-11 -439.1957 0 Loop time of 0.787037 on 1 procs for 1674 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 = -439.181960626 -439.195699259 -439.195699259 Force two-norm initial, final = 2.33852 3.18819e-12 Force max component initial, final = 1.70734 2.81741e-12 Final line search alpha, max atom move = 1 2.81741e-12 Iterations, force evaluations = 1674 3348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61293 | 0.61293 | 0.61293 | 0.0 | 77.88 Neigh | 0.050235 | 0.050235 | 0.050235 | 0.0 | 6.38 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 3.88 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.04 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.20 Other | | 0.0915 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 201 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 : 1872006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872006 -439.26403 -439.26403 -921.12877 -1545.8313 -24.53407 -1193.0209 -439.26403 0 1872100 -439.27668 -439.27668 11.747766 15.432349 8.5548412 11.256108 -439.27668 0 1872200 -439.27696 -439.27696 -1.0268928 -1.7657885 -0.78082538 -0.53406444 -439.27696 0 1872300 -439.27697 -439.27697 -1.6153055 -4.1729459 -2.1091035 1.4361328 -439.27697 0 1872400 -439.27697 -439.27697 0.017799712 0.094189853 0.026370137 -0.067160853 -439.27697 0 1872500 -439.27697 -439.27697 0.2030786 0.081971723 0.14046839 0.38679568 -439.27697 0 1872600 -439.27697 -439.27697 0.060735805 0.10765385 0.015193514 0.059360055 -439.27697 0 1872700 -439.27697 -439.27697 0.11202718 0.096976714 0.19275768 0.046347135 -439.27697 0 1872800 -439.27697 -439.27697 3.5936641e-05 0.00058981885 -0.00028286507 -0.00019914385 -439.27697 0 1872900 -439.27697 -439.27697 1.4815011e-05 1.2588337e-05 1.3903088e-05 1.7953608e-05 -439.27697 0 1873000 -439.27697 -439.27697 1.4616406e-08 -3.3853146e-08 4.5999884e-08 3.1702482e-08 -439.27697 0 1873077 -439.27697 -439.27697 -3.7095013e-10 2.6845743e-10 -1.4658492e-09 8.4541396e-11 -439.27697 0 Loop time of 0.516473 on 1 procs for 1071 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 = -439.26402534 -439.276965699 -439.276965699 Force two-norm initial, final = 2.43525 2.48829e-12 Force max component initial, final = 1.90237 1.80161e-12 Final line search alpha, max atom move = 1 1.80161e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39384 | 0.39384 | 0.39384 | 0.0 | 76.26 Neigh | 0.040584 | 0.040584 | 0.040584 | 0.0 | 7.86 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 4.05 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.04 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.19 Other | | 0.05997 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 183 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 : 1873077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873077 -439.32795 -439.32795 -681.83309 -1240.1062 90.677021 -896.07013 -439.32795 0 1873100 -439.33489 -439.33489 -40.595075 -89.773421 11.165269 -43.177074 -439.33489 0 1873200 -439.33564 -439.33564 -3.4313631 -27.53524 -7.0174723 24.258623 -439.33564 0 1873300 -439.3357 -439.3357 -0.5115137 -3.415413 -0.59627647 2.4771484 -439.3357 0 1873400 -439.3357 -439.3357 -0.22170199 -0.066835948 -0.27954951 -0.31872053 -439.3357 0 1873500 -439.3357 -439.3357 -0.091889045 -0.38738041 -0.17593022 0.2876435 -439.3357 0 1873600 -439.3357 -439.3357 -0.088100869 -0.10941815 -0.050560515 -0.10432394 -439.3357 0 1873700 -439.3357 -439.3357 -0.053715484 -0.052306967 -0.03799006 -0.070849423 -439.3357 0 1873800 -439.3357 -439.3357 -0.0022385791 -0.0038267676 0.0032300785 -0.0061190482 -439.3357 0 1873843 -439.3357 -439.3357 0.0020534661 0.003738275 -0.0060140347 0.0084361579 -439.3357 0 Loop time of 0.376781 on 1 procs for 766 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 = -439.327952677 -439.335700746 -439.335700746 Force two-norm initial, final = 1.90954 3.08672e-05 Force max component initial, final = 1.52528 1.03748e-05 Final line search alpha, max atom move = 1 1.03748e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27562 | 0.27562 | 0.27562 | 0.0 | 73.15 Neigh | 0.041903 | 0.041903 | 0.041903 | 0.0 | 11.12 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 4.20 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.18 Other | | 0.04259 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 178 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 : 1873843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873843 -439.36157 -439.36157 -308.33289 -768.071 245.08892 -402.01658 -439.36157 0 1873900 -439.36423 -439.36423 2.3386333 1.4465736 2.3430834 3.226243 -439.36423 0 1874000 -439.36432 -439.36432 -0.035892709 0.088607373 1.134633 -1.3309185 -439.36432 0 1874100 -439.36434 -439.36434 -0.09101502 -1.0197426 0.11023393 0.63646359 -439.36434 0 1874200 -439.36434 -439.36434 -0.3340942 -2.7486428 1.6924563 0.053903924 -439.36434 0 1874300 -439.36435 -439.36435 -0.053383306 -0.10954617 -0.080620768 0.030017021 -439.36435 0 1874400 -439.36435 -439.36435 -0.00069020573 0.0013930184 -0.0022375956 -0.00122604 -439.36435 0 1874500 -439.36435 -439.36435 -6.1493507e-05 -0.00015963405 2.6482367e-05 -5.1328838e-05 -439.36435 0 1874600 -439.36435 -439.36435 2.5982882e-06 2.3139804e-06 2.9115964e-06 2.5692877e-06 -439.36435 0 1874700 -439.36435 -439.36435 -2.2980946e-10 1.0551063e-09 1.026748e-09 -2.7712826e-09 -439.36435 0 1874708 -439.36435 -439.36435 9.8967212e-09 1.559391e-08 1.2854581e-08 1.2416736e-09 -439.36435 0 Loop time of 0.380887 on 1 procs for 865 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 = -439.361571382 -439.364345435 -439.364345435 Force two-norm initial, final = 1.12133 2.51903e-11 Force max component initial, final = 0.944331 1.91825e-11 Final line search alpha, max atom move = 1 1.91825e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28496 | 0.28496 | 0.28496 | 0.0 | 74.81 Neigh | 0.036117 | 0.036117 | 0.036117 | 0.0 | 9.48 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 4.14 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.04 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.19 Other | | 0.04316 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1874708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874708 -439.36287 -439.36287 85.904847 -290.93353 414.86781 133.78026 -439.36287 0 1874800 -439.36379 -439.36379 4.183829 8.9138018 -9.3330123 12.970698 -439.36379 0 1874900 -439.36379 -439.36379 -0.82197413 -2.0603654 4.6008222 -5.0063792 -439.36379 0 1875000 -439.3638 -439.3638 -1.5682781 -0.79194107 -0.92671729 -2.986176 -439.3638 0 1875100 -439.3638 -439.3638 -0.00074689229 0.032189034 -0.039128789 0.0046990782 -439.3638 0 1875200 -439.3638 -439.3638 -0.016205005 0.019275844 -0.018342803 -0.049548058 -439.3638 0 1875300 -439.3638 -439.3638 -0.04557936 -0.065239557 -0.047113465 -0.024385058 -439.3638 0 1875400 -439.3638 -439.3638 0.00033060789 0.0062299377 -0.0013944247 -0.0038436894 -439.3638 0 1875500 -439.3638 -439.3638 -0.00018013819 -0.00020563856 -9.2154424e-05 -0.00024262158 -439.3638 0 1875600 -439.3638 -439.3638 1.6100938e-06 -5.7340848e-06 1.42468e-05 -3.6824333e-06 -439.3638 0 1875665 -439.3638 -439.3638 2.5453476e-08 4.3757794e-08 1.7905739e-08 1.4696894e-08 -439.3638 0 Loop time of 0.410122 on 1 procs for 957 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 = -439.362869354 -439.363801227 -439.363801227 Force two-norm initial, final = 0.653026 8.61093e-11 Force max component initial, final = 0.509988 5.38184e-11 Final line search alpha, max atom move = 1 5.38184e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32039 | 0.32039 | 0.32039 | 0.0 | 78.12 Neigh | 0.024008 | 0.024008 | 0.024008 | 0.0 | 5.85 Comm | 0.016251 | 0.016251 | 0.016251 | 0.0 | 3.96 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.19 Other | | 0.04853 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 102 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 : 1875665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875665 -439.38433 -439.38433 -269.81322 -134.57883 -313.95937 -360.90146 -439.38433 0 1875700 -439.38537 -439.38537 3.8118081 2.0619694 1.5977508 7.7757042 -439.38537 0 1875800 -439.38543 -439.38543 16.331479 31.036833 15.753626 2.2039789 -439.38543 0 1875900 -439.38543 -439.38543 0.1789615 0.86416658 2.9623784 -3.2896605 -439.38543 0 1876000 -439.38543 -439.38543 0.0054453751 0.0033556357 -0.0012674696 0.014247959 -439.38543 0 1876054 -439.38543 -439.38543 0.0022060435 0.0027756502 0.0020874274 0.0017550529 -439.38543 0 Loop time of 0.217283 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 = -439.38432834 -439.385429512 -439.385429512 Force two-norm initial, final = 0.622771 5.97448e-06 Force max component initial, final = 0.443669 3.41136e-06 Final line search alpha, max atom move = 1 3.41136e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15125 | 0.15125 | 0.15125 | 0.0 | 69.61 Neigh | 0.031762 | 0.031762 | 0.031762 | 0.0 | 14.62 Comm | 0.0095525 | 0.0095525 | 0.0095525 | 0.0 | 4.40 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.17 Other | | 0.02426 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 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 : 1876054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876054 -439.36393 -439.36393 277.38115 -42.766578 483.28058 391.62945 -439.36393 0 1876100 -439.36515 -439.36515 -5.2438494 -4.4260427 0.18872189 -11.494227 -439.36515 0 1876200 -439.3652 -439.3652 -4.1870698 -6.1004681 -3.1999716 -3.2607699 -439.3652 0 1876300 -439.36521 -439.36521 2.8259548 2.4390257 3.9081507 2.130688 -439.36521 0 1876400 -439.36521 -439.36521 -0.53306283 -0.076736526 -1.3943487 -0.12810324 -439.36521 0 1876500 -439.36521 -439.36521 -0.016943157 -0.020239038 0.0099476398 -0.040538072 -439.36521 0 1876600 -439.36521 -439.36521 -0.043822227 0.037508393 -0.1193787 -0.049596378 -439.36521 0 1876700 -439.36521 -439.36521 -0.0070199789 -0.0017276549 -0.02538358 0.0060512984 -439.36521 0 1876800 -439.36521 -439.36521 -0.027318056 -0.025918 -0.028216499 -0.027819669 -439.36521 0 1876900 -439.36521 -439.36521 2.3868467e-05 3.762171e-05 1.3115202e-05 2.0868489e-05 -439.36521 0 1877000 -439.36521 -439.36521 -7.9095177e-10 -4.6465316e-09 2.5162231e-08 -2.2888555e-08 -439.36521 0 1877100 -439.36521 -439.36521 2.0963461e-08 1.7304254e-08 3.2234041e-08 1.3352089e-08 -439.36521 0 1877200 -439.36521 -439.36521 -8.4854582e-09 -8.716027e-09 -9.1928283e-09 -7.5475194e-09 -439.36521 0 1877209 -439.36521 -439.36521 6.7425028e-09 7.1407759e-09 4.7825876e-09 8.3041449e-09 -439.36521 0 Loop time of 0.550317 on 1 procs for 1155 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 = -439.363928744 -439.365206817 -439.365206817 Force two-norm initial, final = 0.777944 1.47773e-11 Force max component initial, final = 0.594025 1.02072e-11 Final line search alpha, max atom move = 1 1.02072e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43003 | 0.43003 | 0.43003 | 0.0 | 78.14 Neigh | 0.031673 | 0.031673 | 0.031673 | 0.0 | 5.76 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 3.94 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.04 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.19 Other | | 0.06567 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 124 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 : 1877209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877209 -439.32329 -439.32329 427.85736 80.180466 624.7416 578.65002 -439.32329 0 1877300 -439.32556 -439.32556 -2.3919921 -0.70615267 -5.7312238 -0.73859992 -439.32556 0 1877400 -439.32558 -439.32558 -2.0716415 -0.7947468 -4.609505 -0.81067253 -439.32558 0 1877500 -439.32558 -439.32558 -0.32344995 -0.61367835 0.042432778 -0.39910428 -439.32558 0 1877600 -439.32558 -439.32558 0.1097895 0.075724875 -0.092974698 0.34661833 -439.32558 0 1877700 -439.32558 -439.32558 0.0075342694 -0.0060547513 0.035464831 -0.0068072719 -439.32558 0 1877800 -439.32558 -439.32558 0.043224976 -0.046226715 0.10252917 0.073372474 -439.32558 0 1877900 -439.32558 -439.32558 0.02000071 -0.015494646 0.026611369 0.048885406 -439.32558 0 1878000 -439.32558 -439.32558 0.0091327961 0.0094248699 0.0096597277 0.0083137906 -439.32558 0 1878100 -439.32558 -439.32558 0.00024472467 0.00029416011 0.00020564827 0.00023436564 -439.32558 0 1878200 -439.32558 -439.32558 0.00016419742 0.00026176075 5.6198627e-05 0.00017463289 -439.32558 0 1878300 -439.32558 -439.32558 4.525907e-06 4.5696383e-06 4.4204222e-06 4.5876606e-06 -439.32558 0 1878333 -439.32558 -439.32558 -1.8998736e-08 -5.4950278e-08 -5.5669658e-08 5.3623728e-08 -439.32558 0 Loop time of 0.5587 on 1 procs for 1124 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 = -439.323286859 -439.325584577 -439.325584577 Force two-norm initial, final = 1.06728 2.28569e-10 Force max component initial, final = 0.768013 6.84276e-11 Final line search alpha, max atom move = 1 6.84276e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4371 | 0.4371 | 0.4371 | 0.0 | 78.23 Neigh | 0.033129 | 0.033129 | 0.033129 | 0.0 | 5.93 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 3.84 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.18 Other | | 0.06583 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1878333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878333 -439.26654 -439.26654 567.37298 200.36843 772.44778 729.30274 -439.26654 0 1878400 -439.26989 -439.26989 14.676178 -5.6229346 -9.7299727 59.381443 -439.26989 0 1878500 -439.26995 -439.26995 2.9534176 3.0892813 3.8707737 1.9001978 -439.26995 0 1878600 -439.26996 -439.26996 0.45200022 0.60247291 0.17875427 0.57477348 -439.26996 0 1878700 -439.26996 -439.26996 0.0004490133 0.00080028878 0.0027355971 -0.002188846 -439.26996 0 1878800 -439.26996 -439.26996 9.3545829e-07 1.1368135e-06 9.728295e-07 6.9673183e-07 -439.26996 0 1878803 -439.26996 -439.26996 1.9716904e-06 2.4089025e-06 1.3972376e-06 2.108931e-06 -439.26996 0 Loop time of 0.256289 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 = -439.266541966 -439.269956511 -439.269956511 Force two-norm initial, final = 1.34788 4.53655e-09 Force max component initial, final = 0.949805 2.96365e-09 Final line search alpha, max atom move = 1 2.96365e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1806 | 0.1806 | 0.1806 | 0.0 | 70.47 Neigh | 0.036966 | 0.036966 | 0.036966 | 0.0 | 14.42 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 4.26 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.16 Other | | 0.0273 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 148 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 : 1878803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878803 -439.19932 -439.19932 633.6067 260.48052 846.44047 793.89912 -439.19932 0 1878900 -439.20335 -439.20335 -12.664427 -9.163794 -16.504852 -12.324635 -439.20335 0 1879000 -439.20341 -439.20341 -7.7003581 -16.212331 -1.4881713 -5.4005722 -439.20341 0 1879100 -439.20341 -439.20341 -1.0389672 -1.6004177 -1.2931981 -0.22328592 -439.20341 0 1879200 -439.20341 -439.20341 0.35493588 0.42657954 0.33022179 0.30800631 -439.20341 0 1879300 -439.20341 -439.20341 -0.0023382347 -0.0069426035 -0.029291807 0.029219707 -439.20341 0 1879400 -439.20341 -439.20341 -5.4548817e-05 -5.3817688e-05 0.00025095579 -0.00036078456 -439.20341 0 1879475 -439.20341 -439.20341 -4.8688256e-06 0.00011420152 -1.8437309e-05 -0.00011037068 -439.20341 0 Loop time of 0.344579 on 1 procs for 672 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 = -439.199317922 -439.203412643 -439.203412643 Force two-norm initial, final = 1.48202 2.83894e-07 Force max component initial, final = 1.0411 1.40546e-07 Final line search alpha, max atom move = 1 1.40546e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24804 | 0.24804 | 0.24804 | 0.0 | 71.98 Neigh | 0.041543 | 0.041543 | 0.041543 | 0.0 | 12.06 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 4.23 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.17 Other | | 0.03968 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1879475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879475 -439.13075 -439.13075 592.93573 231.6111 801.33635 745.85975 -439.13075 0 1879500 -439.13425 -439.13425 -128.74827 -79.833151 -49.532356 -256.87929 -439.13425 0 1879600 -439.13461 -439.13461 -15.502175 10.316511 -53.720412 -3.1026231 -439.13461 0 1879700 -439.13464 -439.13464 -0.43581256 -0.43011664 -0.55414557 -0.32317545 -439.13464 0 1879800 -439.13464 -439.13464 -0.29442478 -0.50046357 0.051969553 -0.43478033 -439.13464 0 1879900 -439.13464 -439.13464 0.041155762 0.081105837 0.04801018 -0.0056487309 -439.13464 0 1879977 -439.13464 -439.13464 -0.034781461 -0.043247022 -0.038415369 -0.022681993 -439.13464 0 Loop time of 0.248614 on 1 procs for 502 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 = -439.130752852 -439.134638382 -439.134638382 Force two-norm initial, final = 1.39401 7.82173e-05 Force max component initial, final = 0.985982 5.3242e-05 Final line search alpha, max atom move = 1 5.3242e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17847 | 0.17847 | 0.17847 | 0.0 | 71.79 Neigh | 0.030052 | 0.030052 | 0.030052 | 0.0 | 12.09 Comm | 0.010933 | 0.010933 | 0.010933 | 0.0 | 4.40 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.18 Other | | 0.02862 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1879977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879977 -439.07219 -439.07219 502.54965 185.29457 688.2512 634.10319 -439.07219 0 1880000 -439.07493 -439.07493 119.82435 27.503261 169.12197 162.84783 -439.07493 0 1880100 -439.07532 -439.07532 -11.628538 1.5482689 -10.604196 -25.829685 -439.07532 0 1880200 -439.07535 -439.07535 -4.5220223 -6.610438 -4.187114 -2.7685147 -439.07535 0 1880300 -439.07535 -439.07535 0.54441274 1.4629914 0.36641267 -0.19616589 -439.07535 0 1880400 -439.07535 -439.07535 0.047982332 0.051329812 0.047804188 0.044812996 -439.07535 0 1880500 -439.07535 -439.07535 0.1513531 0.29796408 0.10759061 0.048504605 -439.07535 0 1880600 -439.07535 -439.07535 0.057473351 -0.037840973 0.084012665 0.12624836 -439.07535 0 1880694 -439.07535 -439.07535 0.0038546853 -0.081813108 0.031220022 0.062157143 -439.07535 0 Loop time of 0.341669 on 1 procs for 717 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 = -439.072190796 -439.075347106 -439.075347106 Force two-norm initial, final = 1.18807 0.00014534 Force max component initial, final = 0.847162 0.000100754 Final line search alpha, max atom move = 1 0.000100754 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24882 | 0.24882 | 0.24882 | 0.0 | 72.83 Neigh | 0.03723 | 0.03723 | 0.03723 | 0.0 | 10.90 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 4.31 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.19 Other | | 0.04014 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 148 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 : 1880694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880694 -439.03466 -439.03466 370.77122 146.479 496.3414 469.49325 -439.03466 0 1880700 -439.0357 -439.0357 -864.28106 -599.39382 -1006.9846 -986.4648 -439.0357 0 1880800 -439.03658 -439.03658 1.4360572 3.1710666 3.780678 -2.6435729 -439.03658 0 1880900 -439.03662 -439.03662 -0.36667868 -1.2203292 -0.83299907 0.9532922 -439.03662 0 1881000 -439.03662 -439.03662 -0.12528878 -0.20316983 0.58161257 -0.75430909 -439.03662 0 1881100 -439.03663 -439.03663 3.5514106 3.654902 5.2448003 1.7545295 -439.03663 0 1881200 -439.03663 -439.03663 -0.021658339 -0.014027712 -0.0077979509 -0.043149355 -439.03663 0 1881300 -439.03663 -439.03663 -0.026562229 -0.065946685 -0.033351165 0.019611164 -439.03663 0 1881400 -439.03663 -439.03663 0.0001377029 0.00078630166 0.00091664873 -0.0012898417 -439.03663 0 1881500 -439.03663 -439.03663 2.0506444e-05 5.2305726e-06 5.8557131e-05 -2.2683698e-06 -439.03663 0 1881515 -439.03663 -439.03663 -1.1901625e-06 -7.3156768e-07 -2.4546212e-06 -3.8429858e-07 -439.03663 0 Loop time of 0.392057 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 = -439.034661034 -439.036627129 -439.036627129 Force two-norm initial, final = 0.87044 1.03619e-08 Force max component initial, final = 0.611171 3.02276e-09 Final line search alpha, max atom move = 1 3.02276e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27949 | 0.27949 | 0.27949 | 0.0 | 71.29 Neigh | 0.049519 | 0.049519 | 0.049519 | 0.0 | 12.63 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 4.35 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.18 Other | | 0.0451 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 188 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 : 1881515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881515 -439.02365 -439.02365 149.00317 55.707432 171.93181 219.37026 -439.02365 0 1881600 -439.02429 -439.02429 6.5414042 7.8057728 -9.1328228 20.951263 -439.02429 0 1881700 -439.02431 -439.02431 -1.8522972 -1.0950928 -2.3462459 -2.1155528 -439.02431 0 1881800 -439.02432 -439.02432 4.7031324 11.732524 0.37842944 1.9984434 -439.02432 0 1881900 -439.02432 -439.02432 0.0052962149 0.0049597258 0.062168961 -0.051240042 -439.02432 0 1881996 -439.02432 -439.02432 9.7972752e-06 0.00012475207 -0.00035219658 0.00025683634 -439.02432 0 Loop time of 0.265767 on 1 procs for 481 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 = -439.023654384 -439.024319636 -439.024319636 Force two-norm initial, final = 0.357538 7.30049e-07 Force max component initial, final = 0.270206 4.33848e-07 Final line search alpha, max atom move = 1 4.33848e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18844 | 0.18844 | 0.18844 | 0.0 | 70.90 Neigh | 0.033565 | 0.033565 | 0.033565 | 0.0 | 12.63 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 4.42 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.18 Other | | 0.03148 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1881996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881996 -439.03841 -439.03841 -141.75825 -95.281564 -244.05907 -85.934123 -439.03841 0 1882000 -439.03847 -439.03847 -76.172283 -231.51532 7.9804421 -4.9819719 -439.03847 0 1882100 -439.03897 -439.03897 -20.166027 -26.529798 -10.343901 -23.624383 -439.03897 0 1882200 -439.03897 -439.03897 0.43530591 0.20618532 1.1799906 -0.080258189 -439.03897 0 1882300 -439.03898 -439.03898 0.75056985 0.53214713 1.2208117 0.49875072 -439.03898 0 1882400 -439.03898 -439.03898 -0.51352864 -0.33401826 -0.57207418 -0.63449346 -439.03898 0 1882500 -439.03898 -439.03898 -0.038599838 -0.0026371627 -0.075561702 -0.037600648 -439.03898 0 1882521 -439.03898 -439.03898 0.0080943468 0.0047417275 0.013667017 0.0058742963 -439.03898 0 Loop time of 0.247013 on 1 procs for 525 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 = -439.038413742 -439.038984937 -439.038984937 Force two-norm initial, final = 0.347621 2.39864e-05 Force max component initial, final = 0.300655 1.6837e-05 Final line search alpha, max atom move = 1 1.6837e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17896 | 0.17896 | 0.17896 | 0.0 | 72.45 Neigh | 0.028549 | 0.028549 | 0.028549 | 0.0 | 11.56 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 4.29 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.19 Other | | 0.02835 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 106 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 : 1882521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882521 -439.07649 -439.07649 -368.05056 -212.73744 -568.02551 -323.38873 -439.07649 0 1882600 -439.0781 -439.0781 -43.123566 -57.151885 -31.546067 -40.672746 -439.0781 0 1882700 -439.07813 -439.07813 0.7307584 1.0879964 1.1934605 -0.089181728 -439.07813 0 1882800 -439.07813 -439.07813 0.84884927 0.93602649 1.0451386 0.56538268 -439.07813 0 1882900 -439.07813 -439.07813 -0.52083812 0.17975849 -1.137023 -0.60524983 -439.07813 0 1883000 -439.07813 -439.07813 -0.017108146 -0.041511311 0.025443581 -0.035256709 -439.07813 0 1883100 -439.07813 -439.07813 -0.013207146 -0.019168253 0.0055477436 -0.026000927 -439.07813 0 1883114 -439.07813 -439.07813 -0.01045651 -0.010376778 -0.016126743 -0.0048660099 -439.07813 0 Loop time of 0.283034 on 1 procs for 593 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 = -439.076492121 -439.078130738 -439.078130738 Force two-norm initial, final = 0.856891 2.44881e-05 Force max component initial, final = 0.699662 1.9865e-05 Final line search alpha, max atom move = 1 1.9865e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21102 | 0.21102 | 0.21102 | 0.0 | 74.55 Neigh | 0.026803 | 0.026803 | 0.026803 | 0.0 | 9.47 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 4.13 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.05 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.20 Other | | 0.03283 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 119 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 : 1883114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883114 -439.13178 -439.13178 -497.87138 -278.28281 -751.51145 -463.81987 -439.13178 0 1883200 -439.13433 -439.13433 31.852985 66.996915 4.7923387 23.769702 -439.13433 0 1883300 -439.13436 -439.13436 0.24209114 -3.6184545 3.56253 0.78219791 -439.13436 0 1883400 -439.13436 -439.13436 0.20950345 0.16940761 0.25742508 0.20167766 -439.13436 0 1883500 -439.13436 -439.13436 -0.01063014 -0.0013525085 0.11069 -0.14122791 -439.13436 0 1883600 -439.13436 -439.13436 -0.023387084 -0.031923 -0.0038015814 -0.03443667 -439.13436 0 1883700 -439.13436 -439.13436 -0.0030531778 -0.0052167362 -0.0029756242 -0.00096717306 -439.13436 0 1883800 -439.13436 -439.13436 -0.00019572496 -1.3762739e-05 -0.00028344994 -0.0002899622 -439.13436 0 1883842 -439.13436 -439.13436 4.8791979e-07 -3.091894e-06 1.7877611e-06 2.7678923e-06 -439.13436 0 Loop time of 0.323031 on 1 procs for 728 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 = -439.131783044 -439.134360176 -439.134360176 Force two-norm initial, final = 1.15362 1.47312e-07 Force max component initial, final = 0.925405 3.07115e-08 Final line search alpha, max atom move = 1 3.07115e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24203 | 0.24203 | 0.24203 | 0.0 | 74.92 Neigh | 0.028876 | 0.028876 | 0.028876 | 0.0 | 8.94 Comm | 0.013621 | 0.013621 | 0.013621 | 0.0 | 4.22 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.04 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.21 Other | | 0.0377 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1883842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883842 -439.19301 -439.19301 -561.66128 -318.23081 -830.99359 -535.75945 -439.19301 0 1883900 -439.19595 -439.19595 -26.188873 -18.186938 -35.515889 -24.86379 -439.19595 0 1884000 -439.19601 -439.19601 -1.940544 -2.7119 -3.0068185 -0.10291347 -439.19601 0 1884100 -439.19602 -439.19602 0.29299422 0.50374567 0.78506691 -0.40982993 -439.19602 0 1884200 -439.19602 -439.19602 0.05568583 0.25786399 -0.12765716 0.036850664 -439.19602 0 1884300 -439.19602 -439.19602 0.011144979 0.0023331012 0.012432335 0.018669502 -439.19602 0 1884382 -439.19602 -439.19602 -0.0012001088 -0.001803204 -0.0045504471 0.0027533249 -439.19602 0 Loop time of 0.254171 on 1 procs for 540 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 = -439.193011214 -439.196019672 -439.196019672 Force two-norm initial, final = 1.29405 9.17925e-06 Force max component initial, final = 1.02293 5.60232e-06 Final line search alpha, max atom move = 1 5.60232e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18927 | 0.18927 | 0.18927 | 0.0 | 74.47 Neigh | 0.027624 | 0.027624 | 0.027624 | 0.0 | 10.87 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 4.04 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.18 Other | | 0.02646 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1884382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884382 -439.24975 -439.24975 -544.18365 -292.85219 -807.88116 -531.81761 -439.24975 0 1884400 -439.25238 -439.25238 12.690683 -110.50133 91.237403 57.335972 -439.25238 0 1884500 -439.25253 -439.25253 -28.501131 -10.817454 -50.787913 -23.898025 -439.25253 0 1884600 -439.25255 -439.25255 -1.4803898 -1.8898668 -1.5641025 -0.9872002 -439.25255 0 1884700 -439.25255 -439.25255 0.022260888 -0.15385547 0.065459495 0.15517864 -439.25255 0 1884800 -439.25255 -439.25255 0.00091835034 0.015582297 0.0012773992 -0.014104645 -439.25255 0 1884896 -439.25255 -439.25255 0.0012574338 -0.0043448022 -0.022073269 0.030190373 -439.25255 0 Loop time of 0.22686 on 1 procs for 514 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 = -439.249751119 -439.252551176 -439.252551176 Force two-norm initial, final = 1.2591 4.88784e-05 Force max component initial, final = 0.994143 3.71379e-05 Final line search alpha, max atom move = 1 3.71379e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17196 | 0.17196 | 0.17196 | 0.0 | 75.80 Neigh | 0.021002 | 0.021002 | 0.021002 | 0.0 | 9.26 Comm | 0.0090222 | 0.0090222 | 0.0090222 | 0.0 | 3.98 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.18 Other | | 0.02439 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1884896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884896 -439.29519 -439.29519 -435.34656 -180.8807 -679.65672 -445.50226 -439.29519 0 1884900 -439.29592 -439.29592 -611.59051 -948.85869 -194.15133 -691.76152 -439.29592 0 1885000 -439.29714 -439.29714 0.53817252 -0.68241867 1.9421304 0.3548058 -439.29714 0 1885100 -439.29715 -439.29715 -2.4441897 -3.0964724 -5.0439903 0.80789355 -439.29715 0 1885200 -439.29715 -439.29715 -0.024833821 -0.010374722 -0.037351034 -0.026775707 -439.29715 0 1885300 -439.29715 -439.29715 -0.048554363 -0.025045018 -0.13266065 0.012042578 -439.29715 0 1885400 -439.29715 -439.29715 -0.00017628593 -0.00044499904 0.0052236175 -0.0053074762 -439.29715 0 1885500 -439.29715 -439.29715 0.00026249118 0.00036262847 4.2612172e-05 0.00038223289 -439.29715 0 1885512 -439.29715 -439.29715 1.7891054e-05 1.8266962e-05 1.4373064e-05 2.1033136e-05 -439.29715 0 Loop time of 0.294679 on 1 procs for 616 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 = -439.295188236 -439.297153564 -439.297153564 Force two-norm initial, final = 1.03753 4.23193e-08 Force max component initial, final = 0.836096 2.58676e-08 Final line search alpha, max atom move = 1 2.58676e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22215 | 0.22215 | 0.22215 | 0.0 | 75.39 Neigh | 0.027765 | 0.027765 | 0.027765 | 0.0 | 9.42 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 3.97 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.04 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.18 Other | | 0.03244 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1885512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885512 -439.32524 -439.32524 -306.68955 -59.758353 -527.78534 -332.52497 -439.32524 0 1885600 -439.32637 -439.32637 7.5057418 -1.6098248 9.6058294 14.521221 -439.32637 0 1885700 -439.32638 -439.32638 1.307459 1.7540515 0.48598171 1.6823437 -439.32638 0 1885800 -439.32638 -439.32638 -0.29633045 -0.54721046 -0.53829888 0.196518 -439.32638 0 1885900 -439.32638 -439.32638 -0.0080060415 -0.011326711 0.0098675777 -0.022558991 -439.32638 0 1886000 -439.32638 -439.32638 0.0034910441 0.0042606622 0.0033188487 0.0028936213 -439.32638 0 1886100 -439.32638 -439.32638 3.400533e-05 6.0146212e-05 -4.0909585e-05 8.2779363e-05 -439.32638 0 1886144 -439.32638 -439.32638 -3.2217924e-05 -8.5082613e-05 3.8330569e-05 -4.9901729e-05 -439.32638 0 Loop time of 0.311777 on 1 procs for 632 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 = -439.325239244 -439.326381213 -439.326381213 Force two-norm initial, final = 0.780704 1.30715e-07 Force max component initial, final = 0.649113 1.04602e-07 Final line search alpha, max atom move = 1 1.04602e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24284 | 0.24284 | 0.24284 | 0.0 | 77.89 Neigh | 0.018979 | 0.018979 | 0.018979 | 0.0 | 6.09 Comm | 0.012236 | 0.012236 | 0.012236 | 0.0 | 3.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.20 Other | | 0.03699 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1886144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886144 -439.33781 -439.33781 -168.717 76.576332 -388.45294 -194.27438 -439.33781 0 1886200 -439.3383 -439.3383 2.1755595 0.40681925 6.5162607 -0.39640135 -439.3383 0 1886300 -439.3383 -439.3383 0.34955654 1.0875694 3.670439 -3.7093388 -439.3383 0 1886400 -439.3383 -439.3383 -0.41630349 0.42381283 -0.49236711 -1.1803562 -439.3383 0 1886500 -439.3383 -439.3383 -0.14018562 -0.10302346 -0.18286612 -0.13466727 -439.3383 0 1886600 -439.3383 -439.3383 -0.0010521397 -0.012849543 0.037364529 -0.027671405 -439.3383 0 1886700 -439.3383 -439.3383 -0.0053117555 -0.0057356707 -0.011257291 0.0010576952 -439.3383 0 1886800 -439.3383 -439.3383 -0.0052785994 -0.0055687186 -0.010755643 0.00048856336 -439.3383 0 1886820 -439.3383 -439.3383 0.0021606484 0.006203303 0.00084111304 -0.00056247077 -439.3383 0 Loop time of 0.300888 on 1 procs for 676 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 = -439.337808733 -439.338301425 -439.338301425 Force two-norm initial, final = 0.547674 8.35008e-06 Force max component initial, final = 0.477672 7.6254e-06 Final line search alpha, max atom move = 1 7.6254e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24078 | 0.24078 | 0.24078 | 0.0 | 80.02 Neigh | 0.011634 | 0.011634 | 0.011634 | 0.0 | 3.87 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 3.79 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.19 Other | | 0.03639 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 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 : 1886820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886820 -439.3311 -439.3311 63.778002 381.63072 -256.96869 66.671982 -439.3311 0 1886900 -439.33163 -439.33163 -12.824893 -18.94987 -10.945853 -8.578955 -439.33163 0 1887000 -439.33164 -439.33164 1.0244249 -4.0205748 0.40680924 6.6870403 -439.33164 0 1887100 -439.33164 -439.33164 -0.30562869 -0.8667059 0.74110009 -0.79128025 -439.33164 0 1887161 -439.33164 -439.33164 -0.066560405 -0.030557012 -0.11601151 -0.053112694 -439.33164 0 Loop time of 0.184722 on 1 procs for 341 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 = -439.331098758 -439.331638678 -439.331638678 Force two-norm initial, final = 0.576754 0.000164059 Force max component initial, final = 0.46924 0.000142703 Final line search alpha, max atom move = 1 0.000142703 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13649 | 0.13649 | 0.13649 | 0.0 | 73.89 Neigh | 0.019594 | 0.019594 | 0.019594 | 0.0 | 10.61 Comm | 0.0074797 | 0.0074797 | 0.0074797 | 0.0 | 4.05 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.17 Other | | 0.02079 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1887161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887161 -439.29989 -439.29989 416.00903 876.07239 -127.49504 499.44973 -439.29989 0 1887200 -439.30272 -439.30272 -5.667298 -3.5663923 -2.1595158 -11.275986 -439.30272 0 1887300 -439.30278 -439.30278 1.6575713 1.7315679 1.888959 1.3521869 -439.30278 0 1887400 -439.30278 -439.30278 2.3795935 6.8187631 -0.5427002 0.86271765 -439.30278 0 1887500 -439.30279 -439.30279 -0.088316259 -0.35699626 0.27269285 -0.18064536 -439.30279 0 1887600 -439.30279 -439.30279 0.53106444 0.20731753 0.82693389 0.55894188 -439.30279 0 1887700 -439.30279 -439.30279 0.019170175 0.054303823 -0.010013091 0.013219792 -439.30279 0 1887800 -439.30279 -439.30279 0.0065162381 0.019383735 -0.0017342098 0.001899189 -439.30279 0 1887900 -439.30279 -439.30279 -0.00032856332 0.00027133069 0.00022312151 -0.0014801421 -439.30279 0 1888000 -439.30279 -439.30279 7.2666276e-06 7.0928831e-06 6.953183e-06 7.7538166e-06 -439.30279 0 1888100 -439.30279 -439.30279 -3.8058864e-08 -1.0597043e-08 -2.5008823e-08 -7.8570728e-08 -439.30279 0 1888172 -439.30279 -439.30279 1.0167487e-08 -2.3268042e-09 9.8349772e-09 2.2994288e-08 -439.30279 0 Loop time of 0.479302 on 1 procs for 1011 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 = -439.299887667 -439.302789935 -439.302789935 Force two-norm initial, final = 1.26732 3.17714e-11 Force max component initial, final = 1.07722 2.82797e-11 Final line search alpha, max atom move = 1 2.82797e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37279 | 0.37279 | 0.37279 | 0.0 | 77.78 Neigh | 0.030131 | 0.030131 | 0.030131 | 0.0 | 6.29 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 3.92 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.18 Other | | 0.05652 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 115 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 : 1888172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888172 -439.24101 -439.24101 777.89073 1367.9591 -7.8018691 973.51492 -439.24101 0 1888200 -439.24851 -439.24851 -279.91358 -177.27205 -363.84743 -298.62125 -439.24851 0 1888300 -439.24879 -439.24879 -19.450084 -8.9597955 -9.4586982 -39.931758 -439.24879 0 1888400 -439.24881 -439.24881 -4.2859451 -1.7662655 -14.140726 3.0491566 -439.24881 0 1888500 -439.24882 -439.24882 1.573996 0.57957434 2.7204079 1.4220056 -439.24882 0 1888600 -439.24882 -439.24882 -0.1347395 0.20474851 -0.20976349 -0.39920352 -439.24882 0 1888700 -439.24882 -439.24882 -0.038524478 -0.04568201 -0.052515186 -0.017376239 -439.24882 0 1888800 -439.24882 -439.24882 0.0078803546 0.012377268 0.0017176737 0.0095461218 -439.24882 0 1888900 -439.24882 -439.24882 -0.028610375 -0.1140916 -0.032372072 0.06063255 -439.24882 0 1889000 -439.24882 -439.24882 -2.9771331e-06 -0.0002814873 0.00041510597 -0.00014255007 -439.24882 0 1889100 -439.24882 -439.24882 -0.00065782862 -0.00090833006 -0.00065092834 -0.00041422745 -439.24882 0 1889200 -439.24882 -439.24882 3.5488048e-06 5.0826248e-05 -5.5452958e-05 1.5273125e-05 -439.24882 0 1889300 -439.24882 -439.24882 4.3361075e-08 3.5451616e-07 -2.0620861e-07 -1.8224329e-08 -439.24882 0 1889400 -439.24882 -439.24882 5.4891016e-09 1.2679108e-08 -2.6802576e-09 6.4684547e-09 -439.24882 0 1889500 -439.24882 -439.24882 -1.1330021e-09 -5.3198817e-10 3.436396e-10 -3.2106577e-09 -439.24882 0 1889563 -439.24882 -439.24882 2.976453e-09 2.9797721e-09 2.3388843e-09 3.6107026e-09 -439.24882 0 Loop time of 0.657909 on 1 procs for 1391 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 = -439.241011347 -439.248820013 -439.248820013 Force two-norm initial, final = 2.09597 6.54165e-12 Force max component initial, final = 1.68237 4.44222e-12 Final line search alpha, max atom move = 1 4.44222e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50851 | 0.50851 | 0.50851 | 0.0 | 77.29 Neigh | 0.046889 | 0.046889 | 0.046889 | 0.0 | 7.13 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 3.93 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.04 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.18 Other | | 0.07519 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 182 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 : 1889563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889563 -439.16081 -439.16081 1013.503 1643.6727 88.095052 1308.7411 -439.16081 0 1889600 -439.17327 -439.17327 -103.00037 38.27007 -268.38008 -78.891103 -439.17327 0 1889700 -439.17371 -439.17371 -16.076841 -27.584073 -11.116344 -9.5301063 -439.17371 0 1889800 -439.17373 -439.17373 6.8951977 7.2029731 -2.239887 15.722507 -439.17373 0 1889900 -439.17373 -439.17373 -4.0827417 -6.1078391 -2.394386 -3.746 -439.17373 0 1890000 -439.17373 -439.17373 1.1604681 -0.65767105 1.2000628 2.9390125 -439.17373 0 1890100 -439.17374 -439.17374 -0.027184936 -0.038808753 -0.023007923 -0.019738132 -439.17374 0 1890200 -439.17374 -439.17374 -3.3340893e-07 1.8352359e-06 -1.9342477e-06 -9.01215e-07 -439.17374 0 1890300 -439.17374 -439.17374 -2.1779639e-09 -9.1387866e-09 6.8840896e-10 1.9164859e-09 -439.17374 0 1890400 -439.17374 -439.17374 -1.7358902e-08 -1.0100318e-08 -3.1901645e-08 -1.0074745e-08 -439.17374 0 1890454 -439.17374 -439.17374 3.0010363e-09 1.3350756e-09 5.4419507e-09 2.2260827e-09 -439.17374 0 Loop time of 0.448079 on 1 procs for 891 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 = -439.160814351 -439.173735072 -439.173735072 Force two-norm initial, final = 2.62813 7.60446e-12 Force max component initial, final = 2.02223 6.70317e-12 Final line search alpha, max atom move = 1 6.70317e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33577 | 0.33577 | 0.33577 | 0.0 | 74.94 Neigh | 0.044523 | 0.044523 | 0.044523 | 0.0 | 9.94 Comm | 0.017825 | 0.017825 | 0.017825 | 0.0 | 3.98 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.17 Other | | 0.04904 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 180 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 : 1890454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890454 -439.07369 -439.07369 944.64306 1368.3129 125.2265 1340.3898 -439.07369 0 1890500 -439.08627 -439.08627 -75.079785 -46.402411 -86.144118 -92.692827 -439.08627 0 1890600 -439.08659 -439.08659 4.8833996 4.4383013 10.155922 0.055975405 -439.08659 0 1890700 -439.0866 -439.0866 1.8295383 0.75706995 8.4336264 -3.7020813 -439.0866 0 1890800 -439.08661 -439.08661 0.24452332 0.25889386 0.46621611 0.008460004 -439.08661 0 1890900 -439.08661 -439.08661 -0.053904866 0.11985625 -0.25469883 -0.026872021 -439.08661 0 1891000 -439.08661 -439.08661 0.067257289 0.03865234 0.082772549 0.080346979 -439.08661 0 1891100 -439.08661 -439.08661 0.021372255 0.012337527 0.023178428 0.028600812 -439.08661 0 1891111 -439.08661 -439.08661 0.00085884078 -0.010141179 0.016884969 -0.0041672679 -439.08661 0 Loop time of 0.315523 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 = -439.073689381 -439.086607916 -439.086607916 Force two-norm initial, final = 2.40694 3.03792e-05 Force max component initial, final = 1.68438 2.08067e-05 Final line search alpha, max atom move = 1 2.08067e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23135 | 0.23135 | 0.23135 | 0.0 | 73.32 Neigh | 0.038277 | 0.038277 | 0.038277 | 0.0 | 12.13 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 4.04 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.17 Other | | 0.03249 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1891111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891111 -438.97771 -438.97771 384.96452 157.571 83.918618 913.40393 -438.97771 0 1891200 -438.98412 -438.98412 3.7186812 2.0111321 1.3928499 7.7520617 -438.98412 0 1891300 -438.98424 -438.98424 -6.617337 -4.0934698 -5.1672266 -10.591315 -438.98424 0 1891400 -438.98425 -438.98425 1.2236427 -0.16470809 2.2166427 1.6189935 -438.98425 0 1891500 -438.98426 -438.98426 0.41688907 0.43193238 0.30122572 0.51750911 -438.98426 0 1891600 -438.98426 -438.98426 0.0034781673 -0.038405816 0.038978689 0.0098616296 -438.98426 0 1891700 -438.98426 -438.98426 -0.047996967 -0.006403407 -0.05336305 -0.084224445 -438.98426 0 1891800 -438.98426 -438.98426 -0.026939308 -0.047097837 -0.036852594 0.0031325063 -438.98426 0 1891900 -438.98426 -438.98426 0.015405338 0.010286885 0.013419369 0.02250976 -438.98426 0 1892000 -438.98426 -438.98426 1.622493e-06 8.4316303e-07 3.0286904e-05 -2.6262588e-05 -438.98426 0 1892100 -438.98426 -438.98426 3.736259e-07 3.4365752e-07 6.9310023e-07 8.4119957e-08 -438.98426 0 1892140 -438.98426 -438.98426 -2.404165e-09 -5.8687919e-09 -1.4053738e-10 -1.2031656e-09 -438.98426 0 Loop time of 0.508379 on 1 procs for 1029 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 = -438.977714857 -438.984263588 -438.984263588 Force two-norm initial, final = 1.19148 1.29203e-11 Force max component initial, final = 1.12502 7.23093e-12 Final line search alpha, max atom move = 1 7.23093e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37623 | 0.37623 | 0.37623 | 0.0 | 74.01 Neigh | 0.054738 | 0.054738 | 0.054738 | 0.0 | 10.77 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 4.11 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.04 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.17 Other | | 0.05543 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1892140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892140 -438.86286 -438.86286 -182.25449 -1033.9435 4.757765 482.42227 -438.86286 0 1892200 -438.86483 -438.86483 1.3411348 0.22300346 -0.30091194 4.101313 -438.86483 0 1892300 -438.86487 -438.86487 -0.30625171 1.3335124 -0.78589623 -1.4663713 -438.86487 0 1892400 -438.86488 -438.86488 -0.27848868 -0.05792361 -0.60713968 -0.17040275 -438.86488 0 1892500 -438.86488 -438.86488 -0.047147689 0.0030462871 0.27344748 -0.41793684 -438.86488 0 1892600 -438.86488 -438.86488 -0.0010145309 -0.0086129388 0.011908269 -0.0063389224 -438.86488 0 1892700 -438.86488 -438.86488 -5.3125205e-06 -9.6879035e-06 -1.6907343e-06 -4.5589237e-06 -438.86488 0 1892800 -438.86488 -438.86488 -7.3232959e-07 4.1121291e-06 -4.7358554e-06 -1.5732625e-06 -438.86488 0 1892900 -438.86488 -438.86488 5.7021759e-08 3.1906803e-08 3.5014813e-08 1.0414366e-07 -438.86488 0 1892971 -438.86488 -438.86488 -4.1591587e-09 7.4516362e-10 -6.5381612e-09 -6.6844784e-09 -438.86488 0 Loop time of 0.383341 on 1 procs for 831 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 = -438.862859959 -438.864876801 -438.864876801 Force two-norm initial, final = 1.41206 1.46211e-11 Force max component initial, final = 1.27378 8.22963e-12 Final line search alpha, max atom move = 1 8.22963e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29815 | 0.29815 | 0.29815 | 0.0 | 77.78 Neigh | 0.025619 | 0.025619 | 0.025619 | 0.0 | 6.68 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.98 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.04 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.18 Other | | 0.04349 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1892971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892971 -438.74009 -438.74009 -263.59236 -1248.402 -27.840253 485.46515 -438.74009 0 1893000 -438.74208 -438.74208 -0.88569821 -1.4995191 -3.8489745 2.691399 -438.74208 0 1893100 -438.74219 -438.74219 -5.1278019 -4.8640822 -6.2960395 -4.2232839 -438.74219 0 1893200 -438.74219 -438.74219 0.93584949 0.5043652 0.91896479 1.3842185 -438.74219 0 1893300 -438.74219 -438.74219 -0.04479675 0.63688615 -0.28709443 -0.48418196 -438.74219 0 1893400 -438.74219 -438.74219 0.31402132 0.3605151 0.25877519 0.32277367 -438.74219 0 1893500 -438.74219 -438.74219 0.00041069222 0.0019808853 0.001174691 -0.0019234997 -438.74219 0 1893600 -438.74219 -438.74219 -0.0014618462 -0.0028082696 -0.0014051942 -0.00017207477 -438.74219 0 1893700 -438.74219 -438.74219 2.3982664e-06 0.0001940512 5.1447742e-05 -0.00023830414 -438.74219 0 1893792 -438.74219 -438.74219 5.0536651e-08 1.3759852e-07 -5.0216452e-08 6.422788e-08 -438.74219 0 Loop time of 0.42525 on 1 procs for 821 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 = -438.740086498 -438.742194031 -438.742194031 Force two-norm initial, final = 1.65513 2.08915e-10 Force max component initial, final = 1.53779 1.69671e-10 Final line search alpha, max atom move = 1 1.69671e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32816 | 0.32816 | 0.32816 | 0.0 | 77.17 Neigh | 0.030091 | 0.030091 | 0.030091 | 0.0 | 7.08 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 3.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.18 Other | | 0.0496 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 Neighbor list builds = 112 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 : 1893792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893792 -438.62709 -438.62709 -72.708345 -915.18678 2.1586061 694.90314 -438.62709 0 1893800 -438.6291 -438.6291 -247.89829 23.602114 12.767655 -780.06464 -438.6291 0 1893900 -438.62991 -438.62991 12.557089 8.6293096 6.711664 22.330295 -438.62991 0 1894000 -438.62995 -438.62995 0.62836385 1.0382357 0.29172045 0.55513538 -438.62995 0 1894100 -438.62995 -438.62995 -0.04248379 -0.046614658 -0.023640723 -0.057195988 -438.62995 0 1894200 -438.62995 -438.62995 -0.016090953 -0.0016270634 -0.036873866 -0.0097719306 -438.62995 0 1894300 -438.62995 -438.62995 -0.0028948979 -0.011653326 0.00071704999 0.0022515826 -438.62995 0 1894400 -438.62995 -438.62995 -0.013015662 -0.0065205619 -0.014566389 -0.017960037 -438.62995 0 1894500 -438.62995 -438.62995 -0.007809925 -0.0045062534 -0.011318161 -0.0076053602 -438.62995 0 1894571 -438.62995 -438.62995 -0.00013289271 -8.0469741e-05 -0.00013550294 -0.00018270544 -438.62995 0 Loop time of 0.413366 on 1 procs for 779 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 = -438.627090579 -438.629950404 -438.629950404 Force two-norm initial, final = 1.42787 2.97598e-07 Force max component initial, final = 1.12715 2.24887e-07 Final line search alpha, max atom move = 1 2.24887e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31578 | 0.31578 | 0.31578 | 0.0 | 76.39 Neigh | 0.031524 | 0.031524 | 0.031524 | 0.0 | 7.63 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 3.94 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.19 Other | | 0.04884 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1894571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894571 -438.53149 -438.53149 106.87212 -569.5426 42.063137 848.09582 -438.53149 0 1894600 -438.53462 -438.53462 -461.65804 -426.25932 -406.10514 -552.60966 -438.53462 0 1894700 -438.53499 -438.53499 6.6830924 6.591219 6.7099594 6.7480987 -438.53499 0 1894800 -438.53503 -438.53503 -0.34255415 -1.809865 4.201073 -3.4188705 -438.53503 0 1894900 -438.53503 -438.53503 0.0022640896 -0.011311745 0.025563382 -0.0074593673 -438.53503 0 1895000 -438.53503 -438.53503 -0.010846889 0.05896354 -0.016059644 -0.075444564 -438.53503 0 1895003 -438.53503 -438.53503 -0.01129491 -0.0084977844 -0.009103347 -0.016283599 -438.53503 0 Loop time of 0.270087 on 1 procs for 432 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 = -438.531494197 -438.535034604 -438.535034604 Force two-norm initial, final = 1.28071 3.54748e-05 Force max component initial, final = 1.04449 2.00462e-05 Final line search alpha, max atom move = 1 2.00462e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17864 | 0.17864 | 0.17864 | 0.0 | 66.14 Neigh | 0.052004 | 0.052004 | 0.052004 | 0.0 | 19.25 Comm | 0.011995 | 0.011995 | 0.011995 | 0.0 | 4.44 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.16 Other | | 0.02692 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 198 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 : 1895003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895003 -438.45712 -438.45712 195.69778 -348.49215 66.277767 869.30772 -438.45712 0 1895100 -438.46056 -438.46056 -10.003163 3.1234902 11.893783 -45.026762 -438.46056 0 1895200 -438.46062 -438.46062 -4.1545921 -2.9696848 -4.9762444 -4.517847 -438.46062 0 1895300 -438.46062 -438.46062 -0.37785748 -0.21656526 -0.36647227 -0.55053491 -438.46062 0 1895400 -438.46062 -438.46062 -0.098899754 -0.22783927 0.014681178 -0.08354117 -438.46062 0 1895500 -438.46062 -438.46062 -0.041894645 -0.015606144 -0.071789689 -0.038288102 -438.46062 0 1895600 -438.46062 -438.46062 -0.0015064392 -0.0036462789 -0.0011488507 0.00027581199 -438.46062 0 1895601 -438.46062 -438.46062 0.0032085537 0.0050490838 -0.0043188183 0.0088953955 -438.46062 0 Loop time of 0.323425 on 1 procs for 598 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 = -438.457122309 -438.46062095 -438.46062095 Force two-norm initial, final = 1.18172 1.42565e-05 Force max component initial, final = 1.07071 1.09532e-05 Final line search alpha, max atom move = 1 1.09532e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23157 | 0.23157 | 0.23157 | 0.0 | 71.60 Neigh | 0.043921 | 0.043921 | 0.043921 | 0.0 | 13.58 Comm | 0.013438 | 0.013438 | 0.013438 | 0.0 | 4.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.17 Other | | 0.03384 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 160 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 : 1895601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895601 -438.40275 -438.40275 222.07358 -208.82283 73.372079 801.67148 -438.40275 0 1895700 -438.40559 -438.40559 42.740818 51.37991 29.427014 47.41553 -438.40559 0 1895800 -438.40562 -438.40562 -0.31920164 0.85413378 -1.936939 0.12520027 -438.40562 0 1895900 -438.40563 -438.40563 -11.619806 -15.313929 -6.3660366 -13.179452 -438.40563 0 1896000 -438.40563 -438.40563 -0.034554491 -0.86949981 1.2605569 -0.4947206 -438.40563 0 1896100 -438.40563 -438.40563 -0.0012882826 0.01084294 -0.0092561919 -0.0054515965 -438.40563 0 1896200 -438.40563 -438.40563 -0.013928259 -0.0035040169 -0.023012088 -0.01526867 -438.40563 0 1896300 -438.40563 -438.40563 -0.003331831 -0.0025967451 -0.0090916175 0.0016928696 -438.40563 0 1896397 -438.40563 -438.40563 -2.5978826e-06 -2.9333237e-06 -2.3679789e-06 -2.4923453e-06 -438.40563 0 Loop time of 0.402933 on 1 procs for 796 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 = -438.40275485 -438.405628609 -438.405628609 Force two-norm initial, final = 1.04924 5.67646e-09 Force max component initial, final = 0.987541 3.61495e-09 Final line search alpha, max atom move = 1 3.61495e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30381 | 0.30381 | 0.30381 | 0.0 | 75.40 Neigh | 0.038092 | 0.038092 | 0.038092 | 0.0 | 9.45 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 3.94 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.21 Other | | 0.0442 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 157 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 : 1896397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896397 -438.36497 -438.36497 223.15057 -97.155833 71.910671 694.69688 -438.36497 0 1896400 -438.36522 -438.36522 39.885461 31.078398 68.666269 19.911715 -438.36522 0 1896500 -438.36704 -438.36704 10.464752 3.5799707 5.5847242 22.229562 -438.36704 0 1896600 -438.36707 -438.36707 0.53983114 0.97482115 -0.35153228 0.99620454 -438.36707 0 1896700 -438.36707 -438.36707 1.494681 -1.9811529 1.8714875 4.5937083 -438.36707 0 1896800 -438.36707 -438.36707 -0.55403527 -1.4971861 0.30132545 -0.4662452 -438.36707 0 1896895 -438.36707 -438.36707 0.047734509 0.027476308 0.025971814 0.089755404 -438.36707 0 Loop time of 0.290024 on 1 procs for 498 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 = -438.364970319 -438.367073069 -438.367073069 Force two-norm initial, final = 0.891055 0.000127408 Force max component initial, final = 0.855892 0.000110569 Final line search alpha, max atom move = 1 0.000110569 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22314 | 0.22314 | 0.22314 | 0.0 | 76.94 Neigh | 0.02747 | 0.02747 | 0.02747 | 0.0 | 9.47 Comm | 0.010565 | 0.010565 | 0.010565 | 0.0 | 3.64 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.15 Other | | 0.02829 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1896895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896895 -438.34 -438.34 202.15813 -18.816592 65.156029 560.13495 -438.34 0 1896900 -438.34044 -438.34044 26.19401 65.843119 -434.41285 447.15176 -438.34044 0 1897000 -438.34135 -438.34135 -11.278536 -24.104921 -1.254923 -8.4757648 -438.34135 0 1897100 -438.34136 -438.34136 -0.71809388 -1.7948098 -0.14027237 -0.21919949 -438.34136 0 1897200 -438.34136 -438.34136 0.92268714 1.3768339 1.2016134 0.1896142 -438.34136 0 1897300 -438.34136 -438.34136 -0.40589719 -0.69236345 -0.036604141 -0.48872397 -438.34136 0 1897400 -438.34136 -438.34136 -0.11701343 -0.12857516 -0.23086128 0.0083961462 -438.34136 0 1897500 -438.34136 -438.34136 -0.16853918 -0.27162412 -0.22488295 -0.0091104596 -438.34136 0 1897600 -438.34136 -438.34136 -0.37821764 -0.18444791 -0.57429299 -0.375912 -438.34136 0 1897700 -438.34136 -438.34136 -0.01688325 -0.039410639 -0.028634105 0.017394993 -438.34136 0 1897787 -438.34136 -438.34136 0.00082225134 0.0012469296 -2.2026241e-05 0.0012418506 -438.34136 0 Loop time of 0.414821 on 1 procs for 892 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 = -438.339997672 -438.341360661 -438.341360661 Force two-norm initial, final = 0.713828 5.76226e-06 Force max component initial, final = 0.690204 1.80127e-06 Final line search alpha, max atom move = 1 1.80127e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32891 | 0.32891 | 0.32891 | 0.0 | 79.29 Neigh | 0.021195 | 0.021195 | 0.021195 | 0.0 | 5.11 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 3.79 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.04 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.19 Other | | 0.04805 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1897787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897787 -438.32491 -438.32491 153.94639 17.75281 50.652906 393.43345 -438.32491 0 1897800 -438.32543 -438.32543 19.660349 60.471334 -7.8875575 6.3972717 -438.32543 0 1897900 -438.32561 -438.32561 -0.39970681 -4.1134848 0.34614261 2.5682218 -438.32561 0 1898000 -438.32561 -438.32561 -0.26695743 1.1685651 -2.6358339 0.66639649 -438.32561 0 1898100 -438.32561 -438.32561 0.93778149 0.68328195 1.2263744 0.90368807 -438.32561 0 1898200 -438.32561 -438.32561 0.22947917 0.24823645 0.049464391 0.39073668 -438.32561 0 1898300 -438.32561 -438.32561 0.00092899279 0.0037845997 -0.0031294273 0.002131806 -438.32561 0 1898400 -438.32561 -438.32561 0.0015487936 0.00082315874 0.0020785358 0.0017446864 -438.32561 0 1898500 -438.32561 -438.32561 -2.0233663e-05 0.0001746759 0.00014329386 -0.00037867075 -438.32561 0 1898600 -438.32561 -438.32561 4.3641439e-08 3.4935003e-08 1.2843151e-08 8.3146164e-08 -438.32561 0 1898700 -438.32561 -438.32561 -1.8306408e-08 -1.7648159e-08 -1.7516792e-08 -1.9754273e-08 -438.32561 0 1898800 -438.32561 -438.32561 -1.8058179e-09 -1.3151215e-09 -2.3975378e-09 -1.7047944e-09 -438.32561 0 1898872 -438.32561 -438.32561 -1.7178338e-09 -1.7079811e-09 -1.7333388e-09 -1.7121816e-09 -438.32561 0 Loop time of 0.444164 on 1 procs for 1085 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 = -438.3249089 -438.325612134 -438.325612134 Force two-norm initial, final = 0.50311 3.89249e-12 Force max component initial, final = 0.484853 2.13629e-12 Final line search alpha, max atom move = 1 2.13629e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35366 | 0.35366 | 0.35366 | 0.0 | 79.62 Neigh | 0.021625 | 0.021625 | 0.021625 | 0.0 | 4.87 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.81 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.17 Other | | 0.05099 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1898872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898872 -438.31808 -438.31808 79.383921 16.594835 26.659158 194.89777 -438.31808 0 1898900 -438.31828 -438.31828 11.551826 10.945599 19.137987 4.5718913 -438.31828 0 1899000 -438.3183 -438.3183 4.9484935 0.27563967 7.082555 7.4872858 -438.3183 0 1899100 -438.31831 -438.31831 2.1939216 0.96517734 1.465541 4.1510465 -438.31831 0 1899200 -438.31831 -438.31831 -0.61434641 -0.38753357 -0.67974331 -0.77576235 -438.31831 0 1899300 -438.31831 -438.31831 -2.2169752e-05 0.00081529984 -0.00072119242 -0.00016061667 -438.31831 0 1899400 -438.31831 -438.31831 -2.2777087e-06 6.1384782e-06 5.0066726e-05 -6.303833e-05 -438.31831 0 1899500 -438.31831 -438.31831 9.1472519e-09 2.1371214e-08 1.7182482e-08 -1.111194e-08 -438.31831 0 1899548 -438.31831 -438.31831 5.977479e-08 2.5652662e-08 -2.4360713e-08 1.7803242e-07 -438.31831 0 Loop time of 0.315629 on 1 procs for 676 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 = -438.318084434 -438.318306854 -438.318306854 Force two-norm initial, final = 0.252028 2.24215e-10 Force max component initial, final = 0.240207 2.19419e-10 Final line search alpha, max atom move = 1 2.19419e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24367 | 0.24367 | 0.24367 | 0.0 | 77.20 Neigh | 0.021874 | 0.021874 | 0.021874 | 0.0 | 6.93 Comm | 0.012469 | 0.012469 | 0.012469 | 0.0 | 3.95 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.04 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.24 Other | | 0.03672 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1899548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899548 -438.31892 -438.31892 -7.2125164 -1.6443881 -2.5428932 -17.450268 -438.31892 0 1899600 -438.31898 -438.31898 9.3402725 4.5704056 11.321903 12.128509 -438.31898 0 1899700 -438.31898 -438.31898 0.35194383 2.193375 -1.2554 0.11785653 -438.31898 0 1899800 -438.31898 -438.31898 1.4992317 0.85251456 2.2504639 1.3947165 -438.31898 0 1899900 -438.31898 -438.31898 0.0029398273 0.027018981 0.017075963 -0.035275462 -438.31898 0 1900000 -438.31898 -438.31898 0.011632441 0.010657987 0.011880573 0.012358762 -438.31898 0 1900053 -438.31898 -438.31898 -0.033550653 -0.039918218 -0.047443891 -0.013289849 -438.31898 0 Loop time of 0.24772 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 = -438.318920701 -438.318982196 -438.318982196 Force two-norm initial, final = 0.0405988 8.02895e-05 Force max component initial, final = 0.0215081 5.84761e-05 Final line search alpha, max atom move = 1 5.84761e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19688 | 0.19688 | 0.19688 | 0.0 | 79.48 Neigh | 0.011173 | 0.011173 | 0.011173 | 0.0 | 4.51 Comm | 0.009316 | 0.009316 | 0.009316 | 0.0 | 3.76 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.19 Other | | 0.02979 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1900053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900053 -438.32739 -438.32739 -90.780573 -17.868816 -30.698532 -223.77437 -438.32739 0 1900100 -438.32765 -438.32765 20.79047 15.216684 25.569611 21.585114 -438.32765 0 1900200 -438.32766 -438.32766 0.42398101 4.5938381 -1.2989795 -2.0229156 -438.32766 0 1900300 -438.32766 -438.32766 -1.220977 -1.5573972 -1.9416909 -0.16384302 -438.32766 0 1900400 -438.32766 -438.32766 0.47215214 0.99303065 0.57491926 -0.15149348 -438.32766 0 1900500 -438.32766 -438.32766 5.9131726e-05 -0.039161068 -0.0095135145 0.048851977 -438.32766 0 1900600 -438.32766 -438.32766 -0.00788764 -0.0083615113 -0.0058539179 -0.0094474908 -438.32766 0 1900606 -438.32766 -438.32766 0.0019398813 0.0054321722 0.0037068305 -0.0033193586 -438.32766 0 Loop time of 0.279349 on 1 procs for 553 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 = -438.32738606 -438.327663371 -438.327663371 Force two-norm initial, final = 0.288337 9.28885e-06 Force max component initial, final = 0.275809 6.69485e-06 Final line search alpha, max atom move = 1 6.69485e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2124 | 0.2124 | 0.2124 | 0.0 | 76.03 Neigh | 0.023166 | 0.023166 | 0.023166 | 0.0 | 8.29 Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 3.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.17 Other | | 0.03214 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1900606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900606 -438.34418 -438.34418 -156.41186 -12.272711 -51.690923 -405.27194 -438.34418 0 1900700 -438.34494 -438.34494 -9.4588336 -18.634451 7.9387804 -17.68083 -438.34494 0 1900800 -438.34495 -438.34495 1.208188 2.3675386 0.86165148 0.395374 -438.34495 0 1900900 -438.34496 -438.34496 -0.079056069 0.41948789 -0.38299601 -0.27366008 -438.34496 0 1901000 -438.34496 -438.34496 0.017937317 0.039408259 0.050804919 -0.036401226 -438.34496 0 1901100 -438.34496 -438.34496 0.11823019 0.074705475 0.12654702 0.15343806 -438.34496 0 1901200 -438.34496 -438.34496 0.012866074 0.031138067 0.0058146558 0.0016455002 -438.34496 0 1901300 -438.34496 -438.34496 0.013167476 0.020002382 0.0053645289 0.014135517 -438.34496 0 1901393 -438.34496 -438.34496 -0.0001214621 -0.00019107577 -0.00056510224 0.00039179172 -438.34496 0 Loop time of 0.382983 on 1 procs for 787 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 = -438.3441792 -438.344955162 -438.344955162 Force two-norm initial, final = 0.517471 1.89939e-06 Force max component initial, final = 0.499482 6.96403e-07 Final line search alpha, max atom move = 1 6.96403e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29864 | 0.29864 | 0.29864 | 0.0 | 77.98 Neigh | 0.024295 | 0.024295 | 0.024295 | 0.0 | 6.34 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 3.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.18 Other | | 0.04452 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 108 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 : 1901393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901393 -438.37123 -438.37123 -189.82372 37.507029 -61.833236 -545.14495 -438.37123 0 1901400 -438.37193 -438.37193 15.531922 260.73199 291.32371 -505.45993 -438.37193 0 1901500 -438.37258 -438.37258 29.960226 27.714968 23.915613 38.250095 -438.37258 0 1901600 -438.37262 -438.37262 -0.54205373 -0.77872365 -0.55380338 -0.29363417 -438.37262 0 1901700 -438.37262 -438.37262 -1.5375334 -1.4232596 -1.8198236 -1.3695168 -438.37262 0 1901800 -438.37262 -438.37262 -0.027071579 -0.26442561 -0.0042529072 0.18746378 -438.37262 0 1901900 -438.37262 -438.37262 0.0011180299 -0.00097016966 0.0015742268 0.0027500327 -438.37262 0 1902000 -438.37262 -438.37262 6.5997953e-05 6.7275697e-05 6.4220263e-05 6.6497897e-05 -438.37262 0 1902100 -438.37262 -438.37262 1.8448692e-07 4.4297231e-07 4.6746673e-07 -3.5697827e-07 -438.37262 0 1902200 -438.37262 -438.37262 -1.5562665e-09 -6.3538768e-09 1.0662555e-08 -8.9774778e-09 -438.37262 0 1902245 -438.37262 -438.37262 -6.2218615e-10 -7.1788616e-09 -1.5245629e-09 6.8368661e-09 -438.37262 0 Loop time of 0.40269 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 = -438.371228272 -438.372621592 -438.372621592 Force two-norm initial, final = 0.695181 1.43857e-11 Force max component initial, final = 0.671804 8.8448e-12 Final line search alpha, max atom move = 1 8.8448e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30263 | 0.30263 | 0.30263 | 0.0 | 75.15 Neigh | 0.037989 | 0.037989 | 0.037989 | 0.0 | 9.43 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 4.07 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.04 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.20 Other | | 0.0447 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 136 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 : 1902245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902245 -438.41166 -438.41166 -196.84307 127.07896 -65.23609 -652.37206 -438.41166 0 1902300 -438.4136 -438.4136 12.09543 -19.632158 26.492711 29.425737 -438.4136 0 1902400 -438.41372 -438.41372 -2.4851926 -4.4822918 2.1188434 -5.0921293 -438.41372 0 1902500 -438.41372 -438.41372 -0.030971614 0.023805045 0.092556716 -0.2092766 -438.41372 0 1902600 -438.41372 -438.41372 0.10831596 0.10215945 0.10576565 0.11702277 -438.41372 0 1902700 -438.41372 -438.41372 -0.0095730976 -0.018482922 0.00080815041 -0.011044521 -438.41372 0 1902800 -438.41372 -438.41372 -0.0049926335 -0.0064064808 -0.0039695173 -0.0046019024 -438.41372 0 1902900 -438.41372 -438.41372 -0.0053848194 -0.013681703 0.0036825032 -0.0061552582 -438.41372 0 1902977 -438.41372 -438.41372 8.3982959e-06 -1.9351528e-06 4.1327753e-05 -1.4197712e-05 -438.41372 0 Loop time of 0.380365 on 1 procs for 732 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 = -438.411657681 -438.41371857 -438.41371857 Force two-norm initial, final = 0.842923 4.54563e-07 Force max component initial, final = 0.803841 1.19196e-07 Final line search alpha, max atom move = 1 1.19196e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28709 | 0.28709 | 0.28709 | 0.0 | 75.48 Neigh | 0.033521 | 0.033521 | 0.033521 | 0.0 | 8.81 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 4.14 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.18 Other | | 0.04319 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 134 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 : 1902977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902977 -438.46912 -438.46912 -185.09309 244.41846 -64.730054 -734.96767 -438.46912 0 1903000 -438.47151 -438.47151 5.8882678 10.036348 20.533922 -12.905466 -438.47151 0 1903100 -438.47183 -438.47183 -2.20286 -1.6985771 -2.2942489 -2.6157542 -438.47183 0 1903200 -438.47185 -438.47185 0.48467933 0.49814993 0.85606044 0.099827617 -438.47185 0 1903300 -438.47185 -438.47185 0.30436345 -0.094583443 -0.0015141878 1.009188 -438.47185 0 1903400 -438.47185 -438.47185 -0.4884977 -0.49559087 -0.41038923 -0.55951301 -438.47185 0 1903500 -438.47185 -438.47185 -2.28313e-05 -0.00030441898 0.00018610846 4.9816616e-05 -438.47185 0 1903600 -438.47185 -438.47185 -6.3808956e-08 2.5180947e-07 -1.4967464e-07 -2.9356169e-07 -438.47185 0 1903700 -438.47185 -438.47185 -6.5235992e-09 1.3374376e-08 -3.2136133e-08 -8.0904098e-10 -438.47185 0 1903800 -438.47185 -438.47185 6.7552665e-09 1.1023873e-09 7.0708736e-09 1.2092539e-08 -438.47185 0 1903877 -438.47185 -438.47185 -1.2859427e-08 -1.572914e-08 -4.4567628e-09 -1.8392378e-08 -438.47185 0 Loop time of 0.418355 on 1 procs for 900 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 = -438.469119395 -438.471853976 -438.471853976 Force two-norm initial, final = 0.978903 3.11372e-11 Force max component initial, final = 0.905484 2.26641e-11 Final line search alpha, max atom move = 1 2.26641e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31912 | 0.31912 | 0.31912 | 0.0 | 76.28 Neigh | 0.034726 | 0.034726 | 0.034726 | 0.0 | 8.30 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 3.99 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.18 Other | | 0.04692 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1903877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903877 -438.54658 -438.54658 -149.07692 388.82755 -56.307843 -779.75047 -438.54658 0 1903900 -438.54928 -438.54928 -43.827333 -38.542413 -26.544766 -66.394821 -438.54928 0 1904000 -438.54976 -438.54976 -24.511512 -23.019232 -19.55761 -30.957695 -438.54976 0 1904100 -438.54982 -438.54982 -3.5984643 -4.6987546 -2.5405338 -3.5561044 -438.54982 0 1904200 -438.54982 -438.54982 0.16248119 0.13249105 0.17622956 0.17872296 -438.54982 0 1904300 -438.54982 -438.54982 -0.20211032 -0.2022101 -0.21472462 -0.18939624 -438.54982 0 1904400 -438.54982 -438.54982 -0.041873252 -0.028005065 -0.13455002 0.036935331 -438.54982 0 1904500 -438.54982 -438.54982 0.011170194 -0.042902481 0.0027852809 0.073627782 -438.54982 0 1904600 -438.54982 -438.54982 -0.15834112 -0.14321788 -0.1894837 -0.1423218 -438.54982 0 1904621 -438.54982 -438.54982 0.0011122945 0.0038821123 -0.0032861259 0.0027408972 -438.54982 0 Loop time of 0.358411 on 1 procs for 744 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 = -438.546582149 -438.549817688 -438.549817688 Force two-norm initial, final = 1.09636 1.56773e-05 Force max component initial, final = 0.960513 4.77935e-06 Final line search alpha, max atom move = 1 4.77935e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25994 | 0.25994 | 0.25994 | 0.0 | 72.53 Neigh | 0.045059 | 0.045059 | 0.045059 | 0.0 | 12.57 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 4.17 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.04 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.17 Other | | 0.0377 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 184 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 : 1904621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904621 -438.64494 -438.64494 -50.317192 623.60289 -31.920134 -742.63433 -438.64494 0 1904700 -438.64801 -438.64801 -4.9843729 34.797854 -32.767832 -16.983141 -438.64801 0 1904800 -438.6481 -438.6481 6.5667455 1.9626599 11.207485 6.5300912 -438.6481 0 1904900 -438.6481 -438.6481 0.012531751 0.0622012 0.092149569 -0.11675552 -438.6481 0 1905000 -438.6481 -438.6481 0.14555887 0.17738058 0.21408771 0.045208321 -438.6481 0 1905100 -438.6481 -438.6481 -0.022945098 0.0056072745 -0.062154745 -0.012287824 -438.6481 0 1905200 -438.6481 -438.6481 -0.0010061544 0.0094897255 -0.0060351936 -0.006472995 -438.6481 0 1905300 -438.6481 -438.6481 -0.00066541545 -8.5762123e-05 -0.0013318352 -0.00057864898 -438.6481 0 1905400 -438.6481 -438.6481 5.3112045e-09 -2.7535383e-08 -2.9763403e-09 4.6445336e-08 -438.6481 0 1905500 -438.6481 -438.6481 1.7186391e-09 2.513969e-09 -2.793528e-09 5.4354764e-09 -438.6481 0 1905600 -438.6481 -438.6481 -1.4339657e-09 1.3286963e-10 -3.7118206e-10 -4.0635846e-09 -438.6481 0 1905700 -438.6481 -438.6481 -2.0342747e-09 -1.6191332e-09 -3.3201776e-09 -1.1635133e-09 -438.6481 0 1905745 -438.6481 -438.6481 8.9719978e-10 7.0888922e-10 1.3389741e-09 6.4373601e-10 -438.6481 0 Loop time of 0.511065 on 1 procs for 1124 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 = -438.644943976 -438.648103093 -438.648103093 Force two-norm initial, final = 1.21126 2.19021e-12 Force max component initial, final = 0.914667 1.64938e-12 Final line search alpha, max atom move = 1 1.64938e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39371 | 0.39371 | 0.39371 | 0.0 | 77.04 Neigh | 0.032919 | 0.032919 | 0.032919 | 0.0 | 6.44 Comm | 0.020491 | 0.020491 | 0.020491 | 0.0 | 4.01 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.04 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.18 Other | | 0.0628 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1905745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905745 -438.76044 -438.76044 128.88426 982.31463 7.5626748 -603.22452 -438.76044 0 1905800 -438.76285 -438.76285 84.55387 120.11871 8.499755 125.04314 -438.76285 0 1905900 -438.76299 -438.76299 2.7458526 4.5074325 7.8591986 -4.1290732 -438.76299 0 1906000 -438.763 -438.763 1.0375679 -1.3041213 1.5331672 2.8836579 -438.763 0 1906100 -438.763 -438.763 0.0068787504 0.10059888 -0.05663555 -0.023327076 -438.763 0 1906200 -438.763 -438.763 0.18084396 0.11616221 0.15900223 0.26736743 -438.763 0 1906300 -438.763 -438.763 0.042594693 0.045183435 0.025544747 0.057055899 -438.763 0 1906400 -438.763 -438.763 0.13950336 0.18149645 0.15250352 0.084510125 -438.763 0 1906500 -438.763 -438.763 -0.0030804061 0.0049528121 -0.010904083 -0.0032899471 -438.763 0 1906600 -438.763 -438.763 1.0549402e-05 4.0234022e-06 7.9032929e-06 1.972151e-05 -438.763 0 1906700 -438.763 -438.763 -6.9895397e-07 -8.1301967e-07 -5.3787037e-07 -7.4597187e-07 -438.763 0 1906800 -438.763 -438.763 3.1362026e-09 3.1763832e-08 -8.4088302e-09 -1.3946394e-08 -438.763 0 1906820 -438.763 -438.763 -3.0608518e-08 -5.8809255e-08 -1.2509829e-08 -2.0506472e-08 -438.763 0 Loop time of 0.490872 on 1 procs for 1075 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 = -438.760435653 -438.763000577 -438.763000577 Force two-norm initial, final = 1.42804 7.98963e-11 Force max component initial, final = 1.20978 7.23595e-11 Final line search alpha, max atom move = 1 7.23595e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37778 | 0.37778 | 0.37778 | 0.0 | 76.96 Neigh | 0.034255 | 0.034255 | 0.034255 | 0.0 | 6.98 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 3.96 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.04 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.19 Other | | 0.05828 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1906820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906820 -438.88487 -438.88487 281.99186 1267.1619 27.298239 -448.48461 -438.88487 0 1906900 -438.88686 -438.88686 -9.2936704 -4.7668177 -11.862131 -11.252062 -438.88686 0 1907000 -438.8869 -438.8869 3.7406545 2.3098757 3.7004223 5.2116656 -438.8869 0 1907100 -438.88691 -438.88691 -2.5943855 -0.9630106 -2.8231303 -3.9970156 -438.88691 0 1907200 -438.88691 -438.88691 0.69989235 0.55335148 0.84030286 0.70602271 -438.88691 0 1907300 -438.88691 -438.88691 0.095913537 0.059810431 0.14588193 0.08204825 -438.88691 0 1907400 -438.88691 -438.88691 -0.010125803 -0.0021183973 -0.031528222 0.003269209 -438.88691 0 1907500 -438.88691 -438.88691 -0.0077967432 0.040511616 -0.023785215 -0.04011663 -438.88691 0 1907507 -438.88691 -438.88691 0.049890142 0.031038826 0.047386542 0.07124506 -438.88691 0 Loop time of 0.306248 on 1 procs for 687 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 = -438.884872629 -438.886906111 -438.886906111 Force two-norm initial, final = 1.65901 0.000114328 Force max component initial, final = 1.56067 8.78174e-05 Final line search alpha, max atom move = 1 8.78174e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23632 | 0.23632 | 0.23632 | 0.0 | 77.17 Neigh | 0.02252 | 0.02252 | 0.02252 | 0.0 | 7.35 Comm | 0.012184 | 0.012184 | 0.012184 | 0.0 | 3.98 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.19 Other | | 0.03451 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 102 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 : 1907507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907507 -439.00279 -439.00279 85.983549 842.8369 -29.284065 -555.60218 -439.00279 0 1907600 -439.00542 -439.00542 -3.1175173 -2.5459448 -2.4749791 -4.3316281 -439.00542 0 1907700 -439.00547 -439.00547 2.0397167 1.1677747 6.2605595 -1.3091842 -439.00547 0 1907800 -439.00547 -439.00547 0.10066358 -0.32383266 0.69424224 -0.06841884 -439.00547 0 1907900 -439.00547 -439.00547 0.20676294 0.23629944 0.19603467 0.18795471 -439.00547 0 1908000 -439.00547 -439.00547 -0.02648515 -0.015255176 -0.020477677 -0.043722596 -439.00547 0 1908100 -439.00547 -439.00547 -0.0021972812 0.0051371284 -0.0051364445 -0.0065925275 -439.00547 0 1908200 -439.00547 -439.00547 -0.0009970848 -0.00015954118 -0.00091678983 -0.0019149234 -439.00547 0 1908300 -439.00547 -439.00547 -2.5931262e-09 -4.7302522e-08 9.281654e-09 3.0241489e-08 -439.00547 0 1908400 -439.00547 -439.00547 -9.2265198e-09 -1.3218594e-08 -9.6607937e-09 -4.8001714e-09 -439.00547 0 1908442 -439.00547 -439.00547 -3.7589177e-10 -7.5071881e-10 -2.0372031e-09 1.6602466e-09 -439.00547 0 Loop time of 0.466228 on 1 procs for 935 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 = -439.002791707 -439.005474285 -439.005474285 Force two-norm initial, final = 1.2532 4.00868e-12 Force max component initial, final = 1.03823 2.51043e-12 Final line search alpha, max atom move = 1 2.51043e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 75.96 Neigh | 0.038675 | 0.038675 | 0.038675 | 0.0 | 8.30 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 4.01 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.04 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.19 Other | | 0.05362 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 73.431 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 : 1908442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908442 -439.10041 -439.10041 -520.87548 -445.59098 -119.57449 -997.46096 -439.10041 0 1908500 -439.10851 -439.10851 27.645548 61.260096 125.25229 -103.57574 -439.10851 0 1908600 -439.10907 -439.10907 -6.2659512 -5.0392314 -3.5534654 -10.205157 -439.10907 0 1908700 -439.10915 -439.10915 -2.4609936 -1.7358413 -4.2938152 -1.3533242 -439.10915 0 1908800 -439.10916 -439.10916 0.44373749 0.46957744 0.24016669 0.62146834 -439.10916 0 1908900 -439.10916 -439.10916 -0.013566937 -0.035460585 -0.017286421 0.012046194 -439.10916 0 1909000 -439.10916 -439.10916 -0.022490697 0.023555559 -0.046821075 -0.044206573 -439.10916 0 1909100 -439.10916 -439.10916 -0.00083627071 -0.0011356723 -0.0021049054 0.00073176559 -439.10916 0 1909200 -439.10916 -439.10916 7.4134067e-09 -1.1069628e-07 -1.0883e-06 1.2212365e-06 -439.10916 0 1909300 -439.10916 -439.10916 1.8976949e-09 -2.2249597e-08 1.5986585e-08 1.1956096e-08 -439.10916 0 1909349 -439.10916 -439.10916 -1.186486e-08 -1.7497615e-08 -1.1906324e-08 -6.1906421e-09 -439.10916 0 Loop time of 0.462809 on 1 procs for 907 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 = -439.100408324 -439.109158926 -439.109158926 Force two-norm initial, final = 1.3915 2.76762e-11 Force max component initial, final = 1.22876 2.15471e-11 Final line search alpha, max atom move = 1 2.15471e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33757 | 0.33757 | 0.33757 | 0.0 | 72.94 Neigh | 0.054453 | 0.054453 | 0.054453 | 0.0 | 11.77 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 4.18 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.04 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.17 Other | | 0.05047 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 220 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 : 1909349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909349 -439.1877 -439.1877 -994.62172 -1508.4065 -140.86289 -1334.5958 -439.1877 0 1909400 -439.20225 -439.20225 -20.049145 -18.407995 -48.081825 6.3423837 -439.20225 0 1909500 -439.20292 -439.20292 -52.402644 -76.842795 -58.356043 -22.009094 -439.20292 0 1909600 -439.20301 -439.20301 9.9640818 4.8699281 15.149836 9.8724809 -439.20301 0 1909700 -439.20302 -439.20302 -2.827283 -3.0937251 -1.0024703 -4.3856536 -439.20302 0 1909800 -439.20302 -439.20302 -0.035429868 -0.084265856 -0.022891568 0.00086781996 -439.20302 0 1909900 -439.20302 -439.20302 0.033356885 0.048225528 0.00874621 0.043098917 -439.20302 0 1910000 -439.20302 -439.20302 0.00022079704 0.0002452095 0.00019989583 0.00021728577 -439.20302 0 1910100 -439.20302 -439.20302 -2.1053528e-06 1.3357443e-05 -1.3143304e-05 -6.5301979e-06 -439.20302 0 1910146 -439.20302 -439.20302 -7.6567629e-07 -7.5526008e-07 -8.3088005e-07 -7.1088874e-07 -439.20302 0 Loop time of 0.440526 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 = -439.187698956 -439.203016947 -439.203016947 Force two-norm initial, final = 2.52251 1.67421e-09 Force max component initial, final = 1.85754 1.02192e-09 Final line search alpha, max atom move = 1 1.02192e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3097 | 0.3097 | 0.3097 | 0.0 | 70.30 Neigh | 0.064745 | 0.064745 | 0.064745 | 0.0 | 14.70 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 4.29 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.17 Other | | 0.04629 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 270 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 : 1910146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910146 -439.27314 -439.27314 -978.67758 -1606.6503 -73.941588 -1255.4408 -439.27314 0 1910200 -439.28667 -439.28667 -175.68073 -278.27773 -46.461152 -202.30329 -439.28667 0 1910300 -439.2872 -439.2872 -147.45316 -144.78544 -237.08675 -60.487283 -439.2872 0 1910400 -439.28732 -439.28732 -11.10742 -19.037232 -2.6152185 -11.669809 -439.28732 0 1910500 -439.28733 -439.28733 0.85188554 0.9818612 1.4294512 0.14434423 -439.28733 0 1910600 -439.28733 -439.28733 1.1455414 -1.6879563 4.0733301 1.0512505 -439.28733 0 1910700 -439.28733 -439.28733 0.097153861 0.15286151 -0.066918296 0.20551837 -439.28733 0 1910800 -439.28733 -439.28733 0.05496112 0.057351955 0.044891153 0.062640251 -439.28733 0 1910900 -439.28733 -439.28733 0.012186484 0.010201595 0.010151053 0.016206805 -439.28733 0 1911000 -439.28733 -439.28733 -3.4628949e-05 -0.00035769255 0.00056843044 -0.00031462474 -439.28733 0 1911100 -439.28733 -439.28733 -1.0994055e-06 -8.5989887e-06 2.1777429e-06 3.1230292e-06 -439.28733 0 1911200 -439.28733 -439.28733 -6.1357432e-10 -2.4794054e-09 -3.9021954e-09 4.5408778e-09 -439.28733 0 1911202 -439.28733 -439.28733 -2.9249708e-08 3.0325411e-09 -4.0191773e-08 -5.0589894e-08 -439.28733 0 Loop time of 0.514396 on 1 procs for 1056 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 = -439.273138103 -439.287334074 -439.287334074 Force two-norm initial, final = 2.54504 8.05041e-11 Force max component initial, final = 1.97724 6.2245e-11 Final line search alpha, max atom move = 1 6.2245e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38927 | 0.38927 | 0.38927 | 0.0 | 75.68 Neigh | 0.044232 | 0.044232 | 0.044232 | 0.0 | 8.60 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 4.04 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.04 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.18 Other | | 0.05897 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1911202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911202 -439.34066 -439.34066 -726.68632 -1266.5678 33.541095 -947.03221 -439.34066 0 1911300 -439.3492 -439.3492 -39.776894 -2.1679061 -52.09828 -65.064496 -439.3492 0 1911400 -439.34932 -439.34932 -2.7730708 -5.1967525 -5.4799928 2.357533 -439.34932 0 1911500 -439.34932 -439.34932 -0.22293576 -0.22398262 -0.025063972 -0.41976069 -439.34932 0 1911600 -439.34933 -439.34933 -0.071151938 0.062388469 -0.29826455 0.022420267 -439.34933 0 1911700 -439.34933 -439.34933 -0.0039183071 0.0012670279 -0.0016398239 -0.011382125 -439.34933 0 1911761 -439.34933 -439.34933 0.012439219 0.017685699 0.020477354 -0.00084539625 -439.34933 0 Loop time of 0.293547 on 1 procs for 559 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 = -439.340658834 -439.349327124 -439.349327124 Force two-norm initial, final = 1.97235 3.48815e-05 Force max component initial, final = 1.55779 2.51576e-05 Final line search alpha, max atom move = 1 2.51576e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21397 | 0.21397 | 0.21397 | 0.0 | 72.89 Neigh | 0.033018 | 0.033018 | 0.033018 | 0.0 | 11.25 Comm | 0.01232 | 0.01232 | 0.01232 | 0.0 | 4.20 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.18 Other | | 0.03362 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1911761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911761 -439.37841 -439.37841 -385.38172 -815.91747 168.85989 -509.08757 -439.37841 0 1911800 -439.38152 -439.38152 24.80798 43.689283 23.822819 6.9118377 -439.38152 0 1911900 -439.38173 -439.38173 -15.476717 0.8197074 -54.908942 7.6590828 -439.38173 0 1912000 -439.38177 -439.38177 -14.851167 -8.4394054 -20.828479 -15.285618 -439.38177 0 1912100 -439.38178 -439.38178 -0.2885262 -0.57036922 -0.63601058 0.34080119 -439.38178 0 1912200 -439.38178 -439.38178 0.99477119 2.5391989 -0.18576627 0.63088095 -439.38178 0 1912300 -439.38178 -439.38178 -0.11747792 -0.072354301 -0.1295015 -0.15057795 -439.38178 0 1912400 -439.38178 -439.38178 -0.071786907 -0.07934464 -0.07985204 -0.056164043 -439.38178 0 1912428 -439.38178 -439.38178 -0.050774426 -0.033419005 -0.068937862 -0.04996641 -439.38178 0 Loop time of 0.385044 on 1 procs for 667 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 = -439.378413651 -439.381779994 -439.381779994 Force two-norm initial, final = 1.21632 0.000115378 Force max component initial, final = 1.0031 8.4684e-05 Final line search alpha, max atom move = 1 8.4684e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27043 | 0.27043 | 0.27043 | 0.0 | 70.23 Neigh | 0.053471 | 0.053471 | 0.053471 | 0.0 | 13.89 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 4.30 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.05 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.18 Other | | 0.0437 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 196 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 : 1912428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912428 -439.38455 -439.38455 -2.0951165 -343.70277 327.21417 10.203247 -439.38455 0 1912500 -439.38548 -439.38548 12.591527 7.308568 11.58187 18.884141 -439.38548 0 1912600 -439.3855 -439.3855 -14.131171 -17.875592 -9.9660619 -14.55186 -439.3855 0 1912700 -439.38551 -439.38551 -10.784687 -5.1115044 -9.4379371 -17.804619 -439.38551 0 1912800 -439.38552 -439.38552 0.00089207913 -0.0062913591 -0.0049067646 0.013874361 -439.38552 0 1912900 -439.38552 -439.38552 0.018714279 0.017566106 0.013663678 0.024913053 -439.38552 0 1913000 -439.38552 -439.38552 0.00051862687 -0.00054354255 0.00031088369 0.0017885395 -439.38552 0 1913100 -439.38552 -439.38552 8.2178775e-05 0.00039959491 -0.00013461864 -1.8439947e-05 -439.38552 0 1913200 -439.38552 -439.38552 -2.980513e-05 -3.0006151e-05 -3.1039582e-05 -2.8369657e-05 -439.38552 0 1913235 -439.38552 -439.38552 3.4287247e-07 -8.9103043e-06 2.834603e-06 7.1043187e-06 -439.38552 0 Loop time of 0.499166 on 1 procs for 807 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 = -439.384548558 -439.385517689 -439.385517689 Force two-norm initial, final = 0.592651 1.5142e-08 Force max component initial, final = 0.422463 1.09571e-08 Final line search alpha, max atom move = 1 1.09571e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37235 | 0.37235 | 0.37235 | 0.0 | 74.59 Neigh | 0.047562 | 0.047562 | 0.047562 | 0.0 | 9.53 Comm | 0.016311 | 0.016311 | 0.016311 | 0.0 | 3.27 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.15 Other | | 0.06205 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1913235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913235 -439.39732 -439.39732 -177.06386 -88.415498 -205.73132 -237.04476 -439.39732 0 1913300 -439.39782 -439.39782 -8.0733256 -3.1522345 -3.1035884 -17.964154 -439.39782 0 1913400 -439.39783 -439.39783 -0.27134094 -1.2353397 1.4753086 -1.0539917 -439.39783 0 1913500 -439.39783 -439.39783 -0.51577139 -0.81647658 0.23905729 -0.96989488 -439.39783 0 1913600 -439.39783 -439.39783 -0.031042813 -0.031505171 -0.030431337 -0.031191931 -439.39783 0 1913680 -439.39783 -439.39783 -0.00051513995 -0.00051568951 -0.00046003663 -0.00056969371 -439.39783 0 Loop time of 0.21105 on 1 procs for 445 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 = -439.397320503 -439.397832334 -439.397832334 Force two-norm initial, final = 0.409001 1.1025e-06 Force max component initial, final = 0.291364 7.00233e-07 Final line search alpha, max atom move = 1 7.00233e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1579 | 0.1579 | 0.1579 | 0.0 | 74.82 Neigh | 0.019449 | 0.019449 | 0.019449 | 0.0 | 9.22 Comm | 0.0088921 | 0.0088921 | 0.0088921 | 0.0 | 4.21 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.18 Other | | 0.02437 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1913680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913680 -439.37998 -439.37998 219.25589 -68.516865 420.6525 305.63204 -439.37998 0 1913700 -439.38074 -439.38074 -44.174706 -34.00718 -46.736017 -51.780921 -439.38074 0 1913800 -439.38083 -439.38083 0.67155547 0.6326348 0.20148034 1.1805513 -439.38083 0 1913900 -439.38084 -439.38084 -5.1514111 2.9868326 -11.03453 -7.4065362 -439.38084 0 1914000 -439.38084 -439.38084 -0.031246978 -0.054787993 -0.23903204 0.2000791 -439.38084 0 1914036 -439.38084 -439.38084 0.041514982 0.046897088 0.031568196 0.046079664 -439.38084 0 Loop time of 0.167654 on 1 procs for 356 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 = -439.379978644 -439.380837442 -439.380837442 Force two-norm initial, final = 0.653026 9.53338e-05 Force max component initial, final = 0.516994 5.76624e-05 Final line search alpha, max atom move = 1 5.76624e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12145 | 0.12145 | 0.12145 | 0.0 | 72.44 Neigh | 0.021353 | 0.021353 | 0.021353 | 0.0 | 12.74 Comm | 0.0069551 | 0.0069551 | 0.0069551 | 0.0 | 4.15 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.16 Other | | 0.01756 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1914036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914036 -439.34175 -439.34175 406.77469 74.952947 602.7967 542.57441 -439.34175 0 1914100 -439.34364 -439.34364 -4.4250568 -2.2356146 -2.3198522 -8.7197036 -439.34364 0 1914200 -439.34372 -439.34372 -0.30862679 0.45175205 -0.2222226 -1.1554098 -439.34372 0 1914300 -439.34372 -439.34372 -1.1894657 -0.76530541 0.64704197 -3.4501335 -439.34372 0 1914400 -439.34372 -439.34372 -0.064419237 0.13910726 -0.067906313 -0.26445866 -439.34372 0 1914500 -439.34372 -439.34372 -0.016416329 -0.011473737 0.03038509 -0.06816034 -439.34372 0 1914582 -439.34372 -439.34372 -0.010385213 -0.010495609 -0.015230879 -0.0054291523 -439.34372 0 Loop time of 0.292135 on 1 procs for 546 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 = -439.341751068 -439.343720436 -439.343720436 Force two-norm initial, final = 1.01505 2.56413e-05 Force max component initial, final = 0.740941 1.87188e-05 Final line search alpha, max atom move = 1 1.87188e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21004 | 0.21004 | 0.21004 | 0.0 | 71.90 Neigh | 0.038309 | 0.038309 | 0.038309 | 0.0 | 13.11 Comm | 0.012043 | 0.012043 | 0.012043 | 0.0 | 4.12 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.16 Other | | 0.0312 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1914582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914582 -439.28591 -439.28591 566.24351 201.29137 771.62458 725.81458 -439.28591 0 1914600 -439.28879 -439.28879 34.635383 26.404479 40.179742 37.321926 -439.28879 0 1914700 -439.28912 -439.28912 -17.013888 27.398447 17.432101 -95.872213 -439.28912 0 1914800 -439.28914 -439.28914 0.2925824 2.866269 -1.4073603 -0.58116151 -439.28914 0 1914900 -439.28914 -439.28914 -0.045929429 -0.55341331 -0.11823183 0.53385686 -439.28914 0 1915000 -439.28914 -439.28914 -0.045373834 -0.10910914 0.053750722 -0.080763085 -439.28914 0 1915100 -439.28914 -439.28914 -0.079660563 -0.049769345 -0.12250859 -0.066703757 -439.28914 0 1915200 -439.28914 -439.28914 -0.075069133 -0.066963896 -0.055628518 -0.10261499 -439.28914 0 1915300 -439.28914 -439.28914 -0.11055536 -0.041596928 -0.15390138 -0.13616776 -439.28914 0 1915334 -439.28914 -439.28914 -0.0039062806 -0.009197108 -0.0012394208 -0.0012823128 -439.28914 0 Loop time of 0.393742 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 = -439.285913307 -439.289144637 -439.289144637 Force two-norm initial, final = 1.34342 1.21734e-05 Force max component initial, final = 0.948659 1.13135e-05 Final line search alpha, max atom move = 1 1.13135e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29902 | 0.29902 | 0.29902 | 0.0 | 75.94 Neigh | 0.033485 | 0.033485 | 0.033485 | 0.0 | 8.50 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 3.91 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.04 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.18 Other | | 0.04497 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 Neighbor list builds = 139 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 : 1915334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915334 -439.21736 -439.21736 677.92183 306.30939 894.99919 832.4569 -439.21736 0 1915400 -439.22165 -439.22165 2.3169036 6.0267528 -0.88777019 1.8117282 -439.22165 0 1915500 -439.22171 -439.22171 4.8614178 6.2776795 3.2945222 5.0120518 -439.22171 0 1915600 -439.22171 -439.22171 0.027589972 0.20923431 0.56712313 -0.69358752 -439.22171 0 1915700 -439.22171 -439.22171 -0.0022977933 -0.0086994747 0.012893268 -0.011087173 -439.22171 0 1915800 -439.22171 -439.22171 -0.0020246725 -0.0015234045 -0.0025833015 -0.0019673114 -439.22171 0 1915900 -439.22171 -439.22171 -8.8352744e-05 -0.00016007068 -4.0359457e-07 -0.00010458395 -439.22171 0 1915922 -439.22171 -439.22171 -1.2081823e-05 6.4578057e-05 -5.509857e-05 -4.5724957e-05 -439.22171 0 Loop time of 0.307855 on 1 procs for 588 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 = -439.217360554 -439.221710378 -439.221710378 Force two-norm initial, final = 1.56921 1.19338e-07 Force max component initial, final = 1.10067 7.94644e-08 Final line search alpha, max atom move = 1 7.94644e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22664 | 0.22664 | 0.22664 | 0.0 | 73.62 Neigh | 0.030965 | 0.030965 | 0.030965 | 0.0 | 10.06 Comm | 0.012874 | 0.012874 | 0.012874 | 0.0 | 4.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.18 Other | | 0.03669 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 112 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 : 1915922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915922 -439.14387 -439.14387 689.38145 333.91223 907.09439 827.13772 -439.14387 0 1916000 -439.14856 -439.14856 15.312551 37.296905 23.968481 -15.327733 -439.14856 0 1916100 -439.14862 -439.14862 1.7758322 2.8047862 -3.0628869 5.5855971 -439.14862 0 1916200 -439.14863 -439.14863 0.44467104 0.20113026 1.4053651 -0.27248222 -439.14863 0 1916300 -439.14863 -439.14863 -0.030946223 -0.077777979 0.0059670029 -0.021027694 -439.14863 0 1916400 -439.14863 -439.14863 -0.0006218396 0.00092376553 -7.6800329e-05 -0.002712484 -439.14863 0 1916500 -439.14863 -439.14863 -1.2838314e-05 -6.0903815e-05 3.5839846e-05 -1.3450973e-05 -439.14863 0 1916600 -439.14863 -439.14863 -7.0811867e-06 -2.1174933e-05 -4.7690321e-05 4.7621693e-05 -439.14863 0 1916700 -439.14863 -439.14863 1.7152823e-09 -6.944198e-09 -4.0064982e-09 1.6096543e-08 -439.14863 0 1916720 -439.14863 -439.14863 -2.9070187e-09 6.0864015e-09 -3.0917926e-10 -1.4498278e-08 -439.14863 0 Loop time of 0.361978 on 1 procs for 798 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 = -439.143874106 -439.148626202 -439.148626202 Force two-norm initial, final = 1.58384 2.43929e-11 Force max component initial, final = 1.11596 1.7841e-11 Final line search alpha, max atom move = 1 1.7841e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26467 | 0.26467 | 0.26467 | 0.0 | 73.12 Neigh | 0.039473 | 0.039473 | 0.039473 | 0.0 | 10.90 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 4.24 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.04 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.18 Other | | 0.0417 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 1916720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916720 -439.07667 -439.07667 577.20705 264.60053 766.66426 700.35637 -439.07667 0 1916800 -439.08068 -439.08068 -98.984877 -134.13471 -77.894278 -84.925647 -439.08068 0 1916900 -439.08077 -439.08077 -0.45975633 -3.3920263 3.3456593 -1.3329021 -439.08077 0 1917000 -439.08078 -439.08078 0.36326285 1.3761566 -0.30458119 0.018213177 -439.08078 0 1917100 -439.08078 -439.08078 -0.010948471 -0.010612622 -0.0081945012 -0.01403829 -439.08078 0 1917200 -439.08078 -439.08078 5.7183687e-06 -0.00024049753 -8.942404e-05 0.00034707667 -439.08078 0 1917300 -439.08078 -439.08078 4.8255969e-06 3.0269787e-07 8.9944315e-06 5.1796614e-06 -439.08078 0 1917348 -439.08078 -439.08078 -7.7280626e-08 -1.6875471e-07 4.0236666e-08 -1.0332383e-07 -439.08078 0 Loop time of 0.262238 on 1 procs for 628 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 = -439.076665002 -439.080776409 -439.080776409 Force two-norm initial, final = 1.33426 2.59754e-10 Force max component initial, final = 0.943596 2.07816e-10 Final line search alpha, max atom move = 1 2.07816e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19347 | 0.19347 | 0.19347 | 0.0 | 73.77 Neigh | 0.026527 | 0.026527 | 0.026527 | 0.0 | 10.12 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 4.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.19 Other | | 0.0302 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 1917348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917348 -439.02979 -439.02979 393.20855 166.3549 517.35874 495.91203 -439.02979 0 1917400 -439.03226 -439.03226 -14.637388 -11.099849 -11.169414 -21.642899 -439.03226 0 1917500 -439.03247 -439.03247 10.411088 8.6541281 11.449558 11.129577 -439.03247 0 1917600 -439.03247 -439.03247 -1.2984008 -2.8864122 -2.2961217 1.2873314 -439.03247 0 1917700 -439.03247 -439.03247 0.081781283 -0.032097198 0.13751721 0.13992384 -439.03247 0 1917800 -439.03247 -439.03247 0.0026818425 0.004038238 0.0013499764 0.0026573131 -439.03247 0 1917900 -439.03247 -439.03247 0.0037102747 0.004709235 0.003548846 0.0028727431 -439.03247 0 1918000 -439.03247 -439.03247 0.0034829707 0.0038762705 0.0042124367 0.0023602048 -439.03247 0 1918100 -439.03247 -439.03247 4.6182704e-05 4.4312342e-05 4.8318935e-05 4.5916836e-05 -439.03247 0 1918200 -439.03247 -439.03247 -1.2459722e-08 -2.7675358e-08 1.1138841e-08 -2.084265e-08 -439.03247 0 1918278 -439.03247 -439.03247 -2.0168609e-08 7.4430114e-09 -3.2674972e-08 -3.5273866e-08 -439.03247 0 Loop time of 0.422657 on 1 procs for 930 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 = -439.029790893 -439.032474195 -439.032474195 Force two-norm initial, final = 0.916627 6.00133e-11 Force max component initial, final = 0.637035 4.34419e-11 Final line search alpha, max atom move = 1 4.34419e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31672 | 0.31672 | 0.31672 | 0.0 | 74.94 Neigh | 0.034448 | 0.034448 | 0.034448 | 0.0 | 8.15 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 4.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.19 Other | | 0.0519 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1918278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918278 -439.01505 -439.01505 140.15707 44.88322 161.31577 214.27222 -439.01505 0 1918300 -439.01577 -439.01577 -99.953466 -29.858322 -116.6463 -153.35577 -439.01577 0 1918400 -439.01593 -439.01593 -1.0141583 -2.1295066 -1.859139 0.94617064 -439.01593 0 1918500 -439.01597 -439.01597 1.5402144 4.9006598 -2.0209345 1.7409179 -439.01597 0 1918600 -439.01597 -439.01597 -1.4355268 -2.036543 -2.7082162 0.43817887 -439.01597 0 1918700 -439.01598 -439.01598 0.018088399 0.017435049 0.021945292 0.014884857 -439.01598 0 1918800 -439.01598 -439.01598 0.0051888362 -0.0072094511 0.014559515 0.0082164444 -439.01598 0 1918900 -439.01598 -439.01598 0.0032927491 -0.014843848 -0.0012262839 0.025948379 -439.01598 0 1919000 -439.01598 -439.01598 0.001899801 -0.0015404802 0.017003146 -0.0097632632 -439.01598 0 1919100 -439.01598 -439.01598 2.2431816e-06 4.0169443e-05 1.6066943e-05 -4.9506841e-05 -439.01598 0 1919200 -439.01598 -439.01598 4.1856384e-08 -2.3627191e-07 3.3666574e-07 2.5175322e-08 -439.01598 0 1919235 -439.01598 -439.01598 1.0207116e-08 -1.329835e-08 -1.1357895e-07 1.5749865e-07 -439.01598 0 Loop time of 0.449874 on 1 procs for 957 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 = -439.015052272 -439.015975658 -439.015975658 Force two-norm initial, final = 0.342486 2.58049e-10 Force max component initial, final = 0.263943 1.94018e-10 Final line search alpha, max atom move = 1 1.94018e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33382 | 0.33382 | 0.33382 | 0.0 | 74.20 Neigh | 0.041012 | 0.041012 | 0.041012 | 0.0 | 9.12 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 4.22 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.20 Other | | 0.05496 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8534 Ave neighs/atom = 73.569 Neighbor list builds = 163 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 : 1919235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919235 -439.03415 -439.03415 -184.5984 -136.40685 -288.6771 -128.71124 -439.03415 0 1919300 -439.03519 -439.03519 -13.553384 -19.527836 0.50674095 -21.639057 -439.03519 0 1919400 -439.03523 -439.03523 -0.94523483 -0.19517161 -2.4814732 -0.15905967 -439.03523 0 1919500 -439.03525 -439.03525 2.5132074 3.8280421 8.5825093 -4.8709293 -439.03525 0 1919600 -439.03525 -439.03525 0.30923643 0.22720838 -0.2891244 0.9896253 -439.03525 0 1919700 -439.03525 -439.03525 0.13015909 0.10238751 0.17843299 0.10965677 -439.03525 0 1919800 -439.03525 -439.03525 -0.02034014 -0.014133443 -0.019026693 -0.027860284 -439.03525 0 1919900 -439.03525 -439.03525 -0.0031959315 0.024786851 -0.033830096 -0.00054454967 -439.03525 0 1919951 -439.03525 -439.03525 0.00040971599 0.00018743795 0.0004479834 0.00059372663 -439.03525 0 Loop time of 0.361327 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 = -439.034151482 -439.035254287 -439.035254287 Force two-norm initial, final = 0.43433 5.34708e-06 Force max component initial, final = 0.355659 1.29037e-06 Final line search alpha, max atom move = 1 1.29037e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26683 | 0.26683 | 0.26683 | 0.0 | 73.85 Neigh | 0.034923 | 0.034923 | 0.034923 | 0.0 | 9.67 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 4.21 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.18 Other | | 0.04356 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1919951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919951 -439.08046 -439.08046 -457.35923 -307.11957 -665.6355 -399.32261 -439.08046 0 1920000 -439.08298 -439.08298 -37.590362 -27.012499 -65.215304 -20.543282 -439.08298 0 1920100 -439.08311 -439.08311 -4.6982094 -3.9312196 -5.7342187 -4.4291898 -439.08311 0 1920200 -439.08311 -439.08311 0.41455872 1.2331564 -0.53565124 0.54617101 -439.08311 0 1920300 -439.08311 -439.08311 0.33817193 0.38656888 0.31827067 0.30967624 -439.08311 0 1920357 -439.08311 -439.08311 -0.08980922 -0.13815977 -0.063485225 -0.067782667 -439.08311 0 Loop time of 0.218464 on 1 procs for 406 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 = -439.080461097 -439.083109885 -439.083109885 Force two-norm initial, final = 1.04039 0.000226006 Force max component initial, final = 0.819947 0.000170122 Final line search alpha, max atom move = 1 0.000170122 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15351 | 0.15351 | 0.15351 | 0.0 | 70.27 Neigh | 0.030575 | 0.030575 | 0.030575 | 0.0 | 14.00 Comm | 0.0094721 | 0.0094721 | 0.0094721 | 0.0 | 4.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.18 Other | | 0.02445 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1920357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920357 -439.14228 -439.14228 -596.27605 -396.22666 -863.5652 -529.03629 -439.14228 0 1920400 -439.14567 -439.14567 -12.608502 -66.636998 -24.140679 52.95217 -439.14567 0 1920500 -439.14585 -439.14585 6.8785026 1.6777768 1.5947622 17.362969 -439.14585 0 1920600 -439.14585 -439.14585 0.88101779 0.0058248219 0.66077713 1.9764514 -439.14585 0 1920700 -439.14585 -439.14585 0.23002431 0.43342486 0.39831773 -0.14166967 -439.14585 0 1920800 -439.14585 -439.14585 -0.036194917 -0.032629643 -0.014675432 -0.061279675 -439.14585 0 1920900 -439.14585 -439.14585 -0.000886917 -0.0033143409 0.0020190996 -0.0013655097 -439.14585 0 1921000 -439.14585 -439.14585 -0.00020426964 -0.00072717601 0.00017960186 -6.5234764e-05 -439.14585 0 1921100 -439.14585 -439.14585 -8.0858211e-06 -7.7119428e-06 -7.7503794e-06 -8.7951412e-06 -439.14585 0 1921200 -439.14585 -439.14585 -6.5020502e-08 -1.7080854e-08 -1.3314459e-07 -4.4836064e-08 -439.14585 0 1921300 -439.14585 -439.14585 -6.9952412e-09 -9.4958739e-09 -6.2567291e-09 -5.2331205e-09 -439.14585 0 1921328 -439.14585 -439.14585 7.5220956e-11 -2.5087837e-10 -2.3319122e-10 7.0973246e-10 -439.14585 0 Loop time of 0.41873 on 1 procs for 971 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 = -439.142284055 -439.145852479 -439.145852479 Force two-norm initial, final = 1.3539 2.05078e-12 Force max component initial, final = 1.06337 8.73576e-13 Final line search alpha, max atom move = 1 8.73576e-13 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32199 | 0.32199 | 0.32199 | 0.0 | 76.90 Neigh | 0.029136 | 0.029136 | 0.029136 | 0.0 | 6.96 Comm | 0.016898 | 0.016898 | 0.016898 | 0.0 | 4.04 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.19 Other | | 0.04974 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1921328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921328 -439.20653 -439.20653 -614.15964 -394.03318 -898.85218 -549.59356 -439.20653 0 1921400 -439.2099 -439.2099 2.918581 -1.799232 6.22207 4.3329051 -439.2099 0 1921500 -439.20995 -439.20995 -0.27164953 4.0987185 -6.3782234 1.4645563 -439.20995 0 1921600 -439.20996 -439.20996 -0.44929689 -1.1281141 -0.03674676 -0.18302985 -439.20996 0 1921700 -439.20996 -439.20996 -0.0092328322 0.015935796 -0.0015849344 -0.042049358 -439.20996 0 1921794 -439.20996 -439.20996 -0.013472558 0.039345303 -0.003222184 -0.076540792 -439.20996 0 Loop time of 0.240342 on 1 procs for 466 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 = -439.206530923 -439.20996068 -439.20996068 Force two-norm initial, final = 1.39986 0.000123322 Force max component initial, final = 1.10637 9.41719e-05 Final line search alpha, max atom move = 1 9.41719e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17404 | 0.17404 | 0.17404 | 0.0 | 72.41 Neigh | 0.030526 | 0.030526 | 0.030526 | 0.0 | 12.70 Comm | 0.0099821 | 0.0099821 | 0.0099821 | 0.0 | 4.15 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.04 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.17 Other | | 0.02528 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 1921794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921794 -439.26362 -439.26362 -537.7139 -309.53732 -813.88007 -489.72433 -439.26362 0 1921800 -439.26533 -439.26533 228.72819 233.07205 373.03202 80.080512 -439.26533 0 1921900 -439.26624 -439.26624 3.6070365 -12.61892 16.505699 6.9343302 -439.26624 0 1922000 -439.26625 -439.26625 -0.049534033 -0.9271222 -0.2964948 1.0750149 -439.26625 0 1922100 -439.26625 -439.26625 -0.5203445 -0.5356571 -0.62089538 -0.40448101 -439.26625 0 1922200 -439.26625 -439.26625 0.12060648 0.16422159 0.082278037 0.11531982 -439.26625 0 1922300 -439.26625 -439.26625 0.014669893 0.011202821 0.015130817 0.017676042 -439.26625 0 1922400 -439.26625 -439.26625 0.0027454905 0.0023689563 0.0080532958 -0.0021857805 -439.26625 0 1922500 -439.26625 -439.26625 -0.00035828189 0.0049525639 0.0042320558 -0.010259465 -439.26625 0 1922600 -439.26625 -439.26625 -2.9562464e-06 1.8740024e-05 9.1062132e-06 -3.6714976e-05 -439.26625 0 1922647 -439.26625 -439.26625 -4.3341672e-06 1.1624879e-05 1.8076651e-05 -4.2704032e-05 -439.26625 0 Loop time of 0.388855 on 1 procs for 853 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 = -439.26361503 -439.266250376 -439.266250376 Force two-norm initial, final = 1.24312 5.89311e-08 Force max component initial, final = 1.00141 5.25242e-08 Final line search alpha, max atom move = 1 5.25242e-08 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30766 | 0.30766 | 0.30766 | 0.0 | 79.12 Neigh | 0.019984 | 0.019984 | 0.019984 | 0.0 | 5.14 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 3.91 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.05 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.20 Other | | 0.04502 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 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 : 1922647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922647 -439.30777 -439.30777 -409.23984 -180.57137 -663.6985 -383.44965 -439.30777 0 1922700 -439.30938 -439.30938 -6.889702 -6.0838146 -6.120923 -8.4643685 -439.30938 0 1922800 -439.30941 -439.30941 0.11947954 -0.095255481 -0.034210847 0.48790493 -439.30941 0 1922900 -439.30941 -439.30941 -0.43681979 -1.0225752 -0.92001513 0.63213091 -439.30941 0 1923000 -439.30941 -439.30941 0.51126122 0.69449891 0.36812615 0.47115859 -439.30941 0 1923100 -439.30941 -439.30941 -0.00094413108 -0.0012748297 -0.00073969168 -0.00081787182 -439.30941 0 1923199 -439.30941 -439.30941 -8.5987014e-06 6.4426752e-06 -9.2906017e-06 -2.2948178e-05 -439.30941 0 Loop time of 0.270313 on 1 procs for 552 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 = -439.307771335 -439.309407595 -439.309407595 Force two-norm initial, final = 0.979653 3.19438e-08 Force max component initial, final = 0.81637 2.82193e-08 Final line search alpha, max atom move = 1 2.82193e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20907 | 0.20907 | 0.20907 | 0.0 | 77.34 Neigh | 0.019811 | 0.019811 | 0.019811 | 0.0 | 7.33 Comm | 0.01045 | 0.01045 | 0.01045 | 0.0 | 3.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.18 Other | | 0.03041 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8662 ave 8662 max 8662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8662 Ave neighs/atom = 74.6724 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 : 1923199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923199 -439.33573 -439.33573 -263.61525 -45.159828 -491.67784 -254.00808 -439.33573 0 1923200 -439.33578 -439.33578 62.325425 243.01468 -133.32547 77.287065 -439.33578 0 1923300 -439.33653 -439.33653 0.098521318 -0.54671171 -1.0035716 1.8458472 -439.33653 0 1923400 -439.33653 -439.33653 1.1215247 1.1384834 1.5456316 0.68045894 -439.33653 0 1923500 -439.33653 -439.33653 0.098025218 -0.10181712 0.11547382 0.28041895 -439.33653 0 1923600 -439.33653 -439.33653 -0.082318498 -0.14590018 -0.051525338 -0.049529971 -439.33653 0 1923700 -439.33653 -439.33653 -0.0017476662 -0.0001328046 -0.00078831081 -0.0043218831 -439.33653 0 1923800 -439.33653 -439.33653 -0.0028460728 0.0041447811 -0.0062663834 -0.006416616 -439.33653 0 1923900 -439.33653 -439.33653 -0.0040570776 -0.003657003 -0.0053423006 -0.0031719291 -439.33653 0 1924000 -439.33653 -439.33653 -5.5023136e-07 -4.0697218e-07 -4.2900142e-08 -1.2008218e-06 -439.33653 0 1924041 -439.33653 -439.33653 1.6829185e-08 -1.0227494e-09 -2.1679455e-10 5.1727098e-08 -439.33653 0 Loop time of 0.408676 on 1 procs for 842 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 = -439.335731694 -439.33653125 -439.33653125 Force two-norm initial, final = 0.690087 7.70551e-11 Force max component initial, final = 0.604641 6.36007e-11 Final line search alpha, max atom move = 1 6.36007e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32982 | 0.32982 | 0.32982 | 0.0 | 80.71 Neigh | 0.011266 | 0.011266 | 0.011266 | 0.0 | 2.76 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.75 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.04 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.20 Other | | 0.05128 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1924041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924041 -439.3465 -439.3465 -109.30298 102.81709 -323.33818 -107.38784 -439.3465 0 1924100 -439.34675 -439.34675 -3.1538875 -3.6090802 -3.617678 -2.2349042 -439.34675 0 1924200 -439.34675 -439.34675 -1.8843044 -1.5591463 -1.6288621 -2.4649047 -439.34675 0 1924300 -439.34675 -439.34675 0.13215142 0.13374035 0.12519521 0.1375187 -439.34675 0 1924400 -439.34675 -439.34675 -0.046278815 -0.042446772 -0.045792491 -0.050597181 -439.34675 0 1924500 -439.34675 -439.34675 4.8106961e-05 0.0079750935 -0.013611276 0.0057805038 -439.34675 0 1924600 -439.34675 -439.34675 -6.9825942e-07 2.156628e-05 0.00015954388 -0.00018320494 -439.34675 0 1924700 -439.34675 -439.34675 -1.5182686e-07 1.4194187e-06 -2.8113982e-06 9.3649893e-07 -439.34675 0 1924800 -439.34675 -439.34675 -1.1725745e-07 -5.9072325e-08 -1.8703014e-07 -1.0566988e-07 -439.34675 0 1924900 -439.34675 -439.34675 -1.2340378e-09 -4.2232065e-09 8.3563091e-09 -7.8352159e-09 -439.34675 0 1924960 -439.34675 -439.34675 9.8747556e-10 -1.774706e-09 -1.3774656e-09 6.1145982e-09 -439.34675 0 Loop time of 0.392082 on 1 procs for 919 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 = -439.346497221 -439.346752937 -439.346752937 Force two-norm initial, final = 0.440448 9.0504e-12 Force max component initial, final = 0.397567 7.51784e-12 Final line search alpha, max atom move = 1 7.51784e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3198 | 0.3198 | 0.3198 | 0.0 | 81.56 Neigh | 0.0098727 | 0.0098727 | 0.0098727 | 0.0 | 2.52 Comm | 0.014297 | 0.014297 | 0.014297 | 0.0 | 3.65 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.18 Other | | 0.04725 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1924960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924960 -439.33876 -439.33876 119.35269 408.25026 -187.24695 137.05475 -439.33876 0 1925000 -439.3393 -439.3393 -0.16488279 1.6852036 -3.5086368 1.3287848 -439.3393 0 1925100 -439.33931 -439.33931 -3.2742568 -1.3146777 -8.2199207 -0.28817214 -439.33931 0 1925200 -439.33931 -439.33931 2.5664273 1.9546982 3.226813 2.5177709 -439.33931 0 1925300 -439.33931 -439.33931 0.060576222 -0.08444895 0.084488056 0.18168956 -439.33931 0 1925400 -439.33931 -439.33931 -0.00024137343 -3.149093e-05 -0.00070861428 1.5984913e-05 -439.33931 0 1925500 -439.33931 -439.33931 2.0226926e-07 5.4393606e-07 2.4044143e-06 -2.3415426e-06 -439.33931 0 1925573 -439.33931 -439.33931 1.1358232e-07 2.0032803e-07 1.458304e-07 -5.411464e-09 -439.33931 0 Loop time of 0.303172 on 1 procs for 613 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 = -439.338759504 -439.339308695 -439.339308695 Force two-norm initial, final = 0.583031 3.05194e-10 Force max component initial, final = 0.501941 2.46214e-10 Final line search alpha, max atom move = 1 2.46214e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2345 | 0.2345 | 0.2345 | 0.0 | 77.35 Neigh | 0.019256 | 0.019256 | 0.019256 | 0.0 | 6.35 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 3.93 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.19 Other | | 0.0368 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 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 : 1925573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925573 -439.30683 -439.30683 449.86794 888.73001 -78.897808 539.77161 -439.30683 0 1925600 -439.30987 -439.30987 -20.188974 -17.445682 -17.233348 -25.887891 -439.30987 0 1925700 -439.30996 -439.30996 -4.900095 -2.0768472 -9.3265242 -3.2969137 -439.30996 0 1925800 -439.30997 -439.30997 1.4246938 -0.024470582 0.17167798 4.1268739 -439.30997 0 1925900 -439.30998 -439.30998 0.48020811 0.61794947 0.22083843 0.60183643 -439.30998 0 1926000 -439.30998 -439.30998 -0.01538701 -0.035326656 -0.018494834 0.0076604592 -439.30998 0 1926100 -439.30998 -439.30998 0.014589117 0.017337136 0.011277501 0.015152713 -439.30998 0 1926200 -439.30998 -439.30998 -1.5526709e-06 -0.001367474 0.000343377 0.001019439 -439.30998 0 1926300 -439.30998 -439.30998 -0.00069327813 -0.0010777284 -7.0367499e-05 -0.00093173854 -439.30998 0 1926400 -439.30998 -439.30998 7.7924704e-06 -3.9080156e-06 5.2918863e-06 2.199354e-05 -439.30998 0 1926500 -439.30998 -439.30998 -1.0712336e-09 1.3719862e-09 2.2939113e-09 -6.8795983e-09 -439.30998 0 1926589 -439.30998 -439.30998 2.0170105e-10 4.5552777e-10 4.760329e-10 -3.2645752e-10 -439.30998 0 Loop time of 0.479555 on 1 procs for 1016 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 = -439.306829978 -439.309977268 -439.309977268 Force two-norm initial, final = 1.30111 1.81353e-12 Force max component initial, final = 1.09275 5.85707e-13 Final line search alpha, max atom move = 1 5.85707e-13 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37297 | 0.37297 | 0.37297 | 0.0 | 77.77 Neigh | 0.02926 | 0.02926 | 0.02926 | 0.0 | 6.10 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.95 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.05 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.20 Other | | 0.0572 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1926589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926589 -439.24717 -439.24717 798.97763 1375.4399 20.499655 1000.9934 -439.24717 0 1926600 -439.25445 -439.25445 6.3653963 -49.519351 -21.217295 89.832835 -439.25445 0 1926700 -439.2552 -439.2552 -4.5764831 -5.7161234 -4.4041632 -3.6091627 -439.2552 0 1926800 -439.25524 -439.25524 -2.4329038 -1.5318888 1.5028799 -7.2697024 -439.25524 0 1926900 -439.25525 -439.25525 1.552759 1.0818529 2.3503645 1.2260595 -439.25525 0 1927000 -439.25525 -439.25525 -0.055033725 -0.05035822 -0.058148273 -0.056594683 -439.25525 0 1927084 -439.25525 -439.25525 0.012613337 -0.017691661 0.034230097 0.021301575 -439.25525 0 Loop time of 0.284993 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 = -439.247168085 -439.255250341 -439.255250341 Force two-norm initial, final = 2.1243 5.55149e-05 Force max component initial, final = 1.69155 4.21373e-05 Final line search alpha, max atom move = 1 4.21373e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20037 | 0.20037 | 0.20037 | 0.0 | 70.31 Neigh | 0.041094 | 0.041094 | 0.041094 | 0.0 | 14.42 Comm | 0.012125 | 0.012125 | 0.012125 | 0.0 | 4.25 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.17 Other | | 0.03084 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 149 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 : 1927084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927084 -439.16555 -439.16555 1052.5242 1704.1879 103.20564 1350.1789 -439.16555 0 1927100 -439.17798 -439.17798 -729.39723 -628.18535 -933.1853 -626.82104 -439.17798 0 1927200 -439.17904 -439.17904 -128.94322 -65.720565 -85.238036 -235.87105 -439.17904 0 1927300 -439.1791 -439.1791 -4.4052862 -5.5800322 -1.1278123 -6.5080141 -439.1791 0 1927400 -439.17911 -439.17911 -2.4309772 -1.5450396 -2.9261013 -2.8217907 -439.17911 0 1927500 -439.17912 -439.17912 -0.26161073 -0.62543078 -0.15127895 -0.0081224537 -439.17912 0 1927600 -439.17912 -439.17912 0.025748737 -0.24125485 0.067954943 0.25054612 -439.17912 0 1927700 -439.17912 -439.17912 0.088339879 0.15010594 0.16376385 -0.048850148 -439.17912 0 1927800 -439.17912 -439.17912 -0.026961515 -0.092330435 -0.045965139 0.05741103 -439.17912 0 1927900 -439.17912 -439.17912 -0.0010060234 -0.0014531919 -0.0014430727 -0.00012180551 -439.17912 0 1928000 -439.17912 -439.17912 -8.510126e-06 -1.698962e-05 -3.569572e-05 2.7154962e-05 -439.17912 0 1928095 -439.17912 -439.17912 2.0961054e-09 -1.0056924e-08 2.3015855e-08 -6.6706149e-09 -439.17912 0 Loop time of 0.510492 on 1 procs for 1011 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 = -439.165546843 -439.179122713 -439.179122713 Force two-norm initial, final = 2.72004 1.07157e-10 Force max component initial, final = 2.09667 2.83502e-11 Final line search alpha, max atom move = 1 2.83502e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37878 | 0.37878 | 0.37878 | 0.0 | 74.20 Neigh | 0.054778 | 0.054778 | 0.054778 | 0.0 | 10.73 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 4.04 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.17 Other | | 0.05527 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 243 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 : 1928095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928095 -439.07612 -439.07612 993.5056 1457.9665 131.75658 1390.7937 -439.07612 0 1928100 -439.07903 -439.07903 614.43491 -220.42115 464.63009 1599.0958 -439.07903 0 1928200 -439.08981 -439.08981 -49.269176 -57.73534 -47.176395 -42.895791 -439.08981 0 1928300 -439.08986 -439.08986 -8.1599297 2.7173307 -17.637929 -9.5591911 -439.08986 0 1928400 -439.08987 -439.08987 -2.4813863 -1.1928373 -3.0744745 -3.1768472 -439.08987 0 1928500 -439.08987 -439.08987 -0.52860797 -0.4107049 -0.45140392 -0.72371511 -439.08987 0 1928600 -439.08987 -439.08987 -0.0039378447 -0.012967514 0.0032072399 -0.0020532596 -439.08987 0 1928700 -439.08987 -439.08987 0.0010221849 -0.0056110461 0.0042605815 0.0044170194 -439.08987 0 1928800 -439.08987 -439.08987 -0.00039725626 -0.00038625611 -0.00040121508 -0.0004042976 -439.08987 0 1928881 -439.08987 -439.08987 2.9283914e-07 1.1334542e-07 -2.1464377e-08 7.8663637e-07 -439.08987 0 Loop time of 0.430998 on 1 procs for 786 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 = -439.076116261 -439.089869084 -439.089869084 Force two-norm initial, final = 2.5307 1.13948e-09 Force max component initial, final = 1.79475 9.68737e-10 Final line search alpha, max atom move = 1 9.68737e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31505 | 0.31505 | 0.31505 | 0.0 | 73.10 Neigh | 0.049635 | 0.049635 | 0.049635 | 0.0 | 11.52 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 5.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.16 Other | | 0.04358 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 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 : 1928881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928881 -438.97716 -438.97716 408.43938 204.14887 80.244659 940.92462 -438.97716 0 1928900 -438.98334 -438.98334 12.557762 19.909154 43.46164 -25.697508 -438.98334 0 1929000 -438.98415 -438.98415 10.884392 11.489715 12.701845 8.4616162 -438.98415 0 1929100 -438.98419 -438.98419 1.618002 -3.6829012 6.0779508 2.4589564 -438.98419 0 1929200 -438.9842 -438.9842 1.6630932 2.9013031 5.4375943 -3.3496178 -438.9842 0 1929300 -438.98421 -438.98421 0.12659665 0.24093737 -0.1540934 0.29294597 -438.98421 0 1929400 -438.98421 -438.98421 0.19207397 0.076895351 0.18694875 0.3123778 -438.98421 0 1929500 -438.98421 -438.98421 0.0020331008 0.080012413 -0.048564306 -0.025348804 -438.98421 0 1929585 -438.98421 -438.98421 0.0030712637 0.059104408 0.00371956 -0.053610177 -438.98421 0 Loop time of 0.360935 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 = -438.977161555 -438.984206974 -438.984206974 Force two-norm initial, final = 1.23687 9.86979e-05 Force max component initial, final = 1.15894 7.28226e-05 Final line search alpha, max atom move = 1 7.28226e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2597 | 0.2597 | 0.2597 | 0.0 | 71.95 Neigh | 0.04719 | 0.04719 | 0.04719 | 0.0 | 13.07 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 4.16 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.04 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.18 Other | | 0.03823 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 212 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 : 1929585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929585 -438.86025 -438.86025 -205.25405 -1071.6488 -7.825945 463.71258 -438.86025 0 1929600 -438.86198 -438.86198 67.987884 40.658993 16.307354 146.99731 -438.86198 0 1929700 -438.86224 -438.86224 -14.519356 -8.2610934 -8.4973089 -26.799665 -438.86224 0 1929800 -438.86225 -438.86225 -1.4527256 -3.2949413 -1.4708103 0.40757482 -438.86225 0 1929900 -438.86225 -438.86225 -0.071253997 -0.07894285 0.20464641 -0.33946555 -438.86225 0 1930000 -438.86226 -438.86226 -0.0012812987 -0.26599165 0.047557131 0.21459062 -438.86226 0 1930100 -438.86226 -438.86226 -0.044266241 -0.034390491 -0.048198657 -0.050209574 -438.86226 0 1930200 -438.86226 -438.86226 -0.044217172 -0.036897175 -0.049196115 -0.046558225 -438.86226 0 1930300 -438.86226 -438.86226 0.00041506785 -0.017623985 -0.020231648 0.039100836 -438.86226 0 1930400 -438.86226 -438.86226 0.002183787 0.0019027502 0.0022752925 0.0023733184 -438.86226 0 1930500 -438.86226 -438.86226 9.3892708e-06 1.1275003e-05 7.14102e-06 9.7517891e-06 -438.86226 0 1930600 -438.86226 -438.86226 4.4221517e-09 1.5246365e-08 5.8522493e-09 -7.8321593e-09 -438.86226 0 1930700 -438.86226 -438.86226 8.5567522e-09 3.3856813e-08 -1.0478756e-08 2.2921991e-09 -438.86226 0 1930800 -438.86226 -438.86226 -2.896329e-09 -2.9584014e-09 -2.8934356e-09 -2.83715e-09 -438.86226 0 1930833 -438.86226 -438.86226 2.8801368e-09 -3.6251573e-10 5.8252698e-09 3.1776563e-09 -438.86226 0 Loop time of 0.550538 on 1 procs for 1248 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 = -438.860253557 -438.862255464 -438.862255464 Force two-norm initial, final = 1.44457 8.3851e-12 Force max component initial, final = 1.32028 7.173e-12 Final line search alpha, max atom move = 1 7.173e-12 Iterations, force evaluations = 1248 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43325 | 0.43325 | 0.43325 | 0.0 | 78.70 Neigh | 0.029963 | 0.029963 | 0.029963 | 0.0 | 5.44 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 3.88 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.05 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.18 Other | | 0.06468 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1930833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930833 -438.73636 -438.73636 -291.15994 -1298.5001 -36.905073 461.9253 -438.73636 0 1930900 -438.73841 -438.73841 6.483231 5.7457335 3.3280513 10.375908 -438.73841 0 1931000 -438.73845 -438.73845 7.5737045 14.98222 -2.3446086 10.083502 -438.73845 0 1931100 -438.73845 -438.73845 0.080574896 0.019812356 0.13648621 0.085426125 -438.73845 0 1931200 -438.73845 -438.73845 0.033739125 0.043010481 0.013920986 0.044285908 -438.73845 0 1931300 -438.73845 -438.73845 0.00018073528 0.0002673454 0.00016024577 0.00011461467 -438.73845 0 1931400 -438.73845 -438.73845 3.5729687e-07 -1.2161281e-06 1.6665913e-07 2.1213596e-06 -438.73845 0 1931500 -438.73845 -438.73845 1.3832619e-09 7.2986061e-09 -6.9153865e-09 3.766566e-09 -438.73845 0 1931546 -438.73845 -438.73845 -2.313175e-09 2.6174241e-10 -5.3692323e-09 -1.8320351e-09 -438.73845 0 Loop time of 0.325967 on 1 procs for 713 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 = -438.73635706 -438.738448368 -438.738448368 Force two-norm initial, final = 1.70267 8.65588e-12 Force max component initial, final = 1.59955 6.60981e-12 Final line search alpha, max atom move = 1 6.60981e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25865 | 0.25865 | 0.25865 | 0.0 | 79.35 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 4.92 Comm | 0.012453 | 0.012453 | 0.012453 | 0.0 | 3.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.22 Other | | 0.03796 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1931546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931546 -438.62275 -438.62275 -72.027396 -918.64989 2.6682462 699.89946 -438.62275 0 1931600 -438.62551 -438.62551 -13.307088 -12.801342 -13.033756 -14.086168 -438.62551 0 1931700 -438.62563 -438.62563 -30.954068 -44.718157 -17.155676 -30.988372 -438.62563 0 1931800 -438.62563 -438.62563 -0.9082771 1.4078287 -1.3409483 -2.7917117 -438.62563 0 1931900 -438.62564 -438.62564 0.45283883 0.47524016 0.36723768 0.51603865 -438.62564 0 1932000 -438.62564 -438.62564 -0.15329843 -0.13601545 -0.13157616 -0.19230369 -438.62564 0 1932100 -438.62564 -438.62564 -0.12120631 0.00035247357 -0.17698038 -0.18699101 -438.62564 0 1932200 -438.62564 -438.62564 0.0073962685 0.02114937 0.00011516535 0.00092426994 -438.62564 0 1932300 -438.62564 -438.62564 -0.011913252 -0.0019551505 -0.022802266 -0.010982341 -438.62564 0 1932400 -438.62564 -438.62564 -1.8377634e-05 2.07163e-05 -4.1857471e-05 -3.3991731e-05 -438.62564 0 1932500 -438.62564 -438.62564 8.9283214e-08 1.3672592e-07 1.0460786e-07 2.6515865e-08 -438.62564 0 1932600 -438.62564 -438.62564 -1.8258924e-10 -5.9488395e-09 1.1590339e-09 4.2420379e-09 -438.62564 0 1932700 -438.62564 -438.62564 -3.4206266e-09 5.682418e-10 -6.531635e-09 -4.2984866e-09 -438.62564 0 1932800 -438.62564 -438.62564 7.139139e-10 3.9294152e-09 -1.699707e-09 -8.7966512e-11 -438.62564 0 1932809 -438.62564 -438.62564 3.1716623e-09 7.0715821e-09 -2.6314714e-09 5.0748762e-09 -438.62564 0 Loop time of 0.56766 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 = -438.622751278 -438.62563587 -438.62563587 Force two-norm initial, final = 1.43507 1.12411e-11 Force max component initial, final = 1.13142 8.71722e-12 Final line search alpha, max atom move = 1 8.71722e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44855 | 0.44855 | 0.44855 | 0.0 | 79.02 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 5.01 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 3.80 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.04 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.20 Other | | 0.06778 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 73.5 Neighbor list builds = 118 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 : 1932809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932809 -438.52661 -438.52661 110.58163 -569.59665 43.826641 857.5149 -438.52661 0 1932900 -438.53012 -438.53012 -1.610824 3.1294275 -1.966596 -5.9953034 -438.53012 0 1933000 -438.53022 -438.53022 -7.0786893 -3.8264993 -6.811098 -10.598471 -438.53022 0 1933100 -438.53022 -438.53022 0.15338741 -0.3972415 -0.82434465 1.6817484 -438.53022 0 1933200 -438.53022 -438.53022 -0.037615057 0.062212019 -0.17448084 -0.00057635356 -438.53022 0 1933300 -438.53022 -438.53022 0.014245028 0.012939368 -0.033233888 0.063029603 -438.53022 0 1933400 -438.53022 -438.53022 0.015017682 -0.053121173 0.0079333472 0.090240872 -438.53022 0 1933500 -438.53022 -438.53022 -0.00083503435 -0.0012389422 -0.0027695694 0.0015034085 -438.53022 0 1933600 -438.53022 -438.53022 1.828049e-07 5.3114881e-06 3.7972561e-06 -8.5603294e-06 -438.53022 0 1933691 -438.53022 -438.53022 4.9364048e-07 4.8669133e-07 4.3715579e-07 5.5707431e-07 -438.53022 0 Loop time of 0.427897 on 1 procs for 882 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 = -438.526608241 -438.53022114 -438.53022114 Force two-norm initial, final = 1.29078 1.06277e-09 Force max component initial, final = 1.0561 6.858e-10 Final line search alpha, max atom move = 1 6.858e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32704 | 0.32704 | 0.32704 | 0.0 | 76.43 Neigh | 0.035306 | 0.035306 | 0.035306 | 0.0 | 8.25 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 3.92 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.18 Other | | 0.04784 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 142 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 : 1933691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933691 -438.45213 -438.45213 200.79798 -346.12428 68.746785 879.77145 -438.45213 0 1933700 -438.45474 -438.45474 -169.14885 -130.83063 -194.6059 -182.01003 -438.45474 0 1933800 -438.45566 -438.45566 21.229319 19.3791 24.489363 19.819494 -438.45566 0 1933900 -438.4557 -438.4557 2.1112244 0.13578438 3.904978 2.2929109 -438.4557 0 1934000 -438.45571 -438.45571 0.43335065 0.34926822 -0.0063206668 0.95710439 -438.45571 0 1934100 -438.45571 -438.45571 1.3331376 1.8884399 1.6355558 0.47541726 -438.45571 0 1934200 -438.45571 -438.45571 0.24591076 0.29437336 0.40784213 0.035516805 -438.45571 0 1934300 -438.45571 -438.45571 0.058340368 0.121707 -0.023879004 0.077193108 -438.45571 0 1934400 -438.45571 -438.45571 0.0087917313 -0.054708329 0.062888369 0.018195153 -438.45571 0 1934500 -438.45571 -438.45571 -0.0071015834 -0.010883984 -0.0076449499 -0.0027758161 -438.45571 0 1934600 -438.45571 -438.45571 -3.0178242e-05 0.00015395608 3.3290114e-05 -0.00027778092 -438.45571 0 1934639 -438.45571 -438.45571 -0.00027636924 -0.00019427926 -0.00028376712 -0.00035106135 -438.45571 0 Loop time of 0.466641 on 1 procs for 948 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 = -438.452127102 -438.455709604 -438.455709604 Force two-norm initial, final = 1.19319 6.69279e-07 Force max component initial, final = 1.08361 4.3228e-07 Final line search alpha, max atom move = 1 4.3228e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34787 | 0.34787 | 0.34787 | 0.0 | 74.55 Neigh | 0.048834 | 0.048834 | 0.048834 | 0.0 | 10.46 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 4.01 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.05 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.17 Other | | 0.0502 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 204 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 : 1934639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934639 -438.39811 -438.39811 225.13855 -207.91123 75.330845 807.99603 -438.39811 0 1934700 -438.40091 -438.40091 45.360822 25.434517 49.088803 61.559146 -438.40091 0 1934800 -438.40099 -438.40099 -1.7076195 -4.8807817 -3.6619302 3.4198536 -438.40099 0 1934900 -438.40102 -438.40102 -3.7037005 -1.6535476 -7.3750278 -2.082526 -438.40102 0 1935000 -438.40102 -438.40102 0.23889675 0.45546132 -0.38221891 0.64344783 -438.40102 0 1935100 -438.40102 -438.40102 0.027963797 0.29359906 0.13583643 -0.3455441 -438.40102 0 1935200 -438.40102 -438.40102 0.078026762 0.041309094 0.07774718 0.11502401 -438.40102 0 1935300 -438.40102 -438.40102 0.16774868 0.10352674 0.27359406 0.12612525 -438.40102 0 1935400 -438.40102 -438.40102 -0.00691396 0.073121327 -0.081299159 -0.012564048 -438.40102 0 1935500 -438.40102 -438.40102 -0.0054018181 -0.0068622009 -0.018694731 0.0093514777 -438.40102 0 1935600 -438.40102 -438.40102 -0.0013387594 0.00053814345 -0.0015415566 -0.003012865 -438.40102 0 1935700 -438.40102 -438.40102 -0.00072664848 0.0035268007 -0.0053457775 -0.00036096866 -438.40102 0 1935762 -438.40102 -438.40102 -1.9204929e-07 -3.3158991e-07 6.4491546e-07 -8.8947343e-07 -438.40102 0 Loop time of 0.527595 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 = -438.398105269 -438.401023182 -438.401023182 Force two-norm initial, final = 1.05694 4.26714e-08 Force max component initial, final = 0.995347 1.32092e-08 Final line search alpha, max atom move = 1 1.32092e-08 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4071 | 0.4071 | 0.4071 | 0.0 | 77.16 Neigh | 0.040865 | 0.040865 | 0.040865 | 0.0 | 7.75 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 3.84 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.04 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.19 Other | | 0.05816 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 155 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 : 1935762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935762 -438.36079 -438.36079 223.46228 -98.354828 72.803668 695.938 -438.36079 0 1935800 -438.36276 -438.36276 -14.996148 -10.191232 -40.250289 5.4530778 -438.36276 0 1935900 -438.36286 -438.36286 0.77220057 -0.8381994 4.5758637 -1.4210625 -438.36286 0 1936000 -438.36289 -438.36289 -3.7224783 -5.1321537 -3.0113464 -3.0239349 -438.36289 0 1936100 -438.36289 -438.36289 0.55902831 0.61847462 0.3274783 0.73113202 -438.36289 0 1936200 -438.36289 -438.36289 0.0032702405 0.0036358181 -0.017454049 0.023628952 -438.36289 0 1936300 -438.36289 -438.36289 0.022810065 0.013718477 0.016417795 0.038293923 -438.36289 0 1936350 -438.36289 -438.36289 -2.7818468e-05 -0.0042151986 -0.0014940066 0.0056257498 -438.36289 0 Loop time of 0.305267 on 1 procs for 588 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 = -438.36078753 -438.362891739 -438.362891739 Force two-norm initial, final = 0.892887 1.91451e-05 Force max component initial, final = 0.857436 6.93041e-06 Final line search alpha, max atom move = 1 6.93041e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22044 | 0.22044 | 0.22044 | 0.0 | 72.21 Neigh | 0.039284 | 0.039284 | 0.039284 | 0.0 | 12.87 Comm | 0.012565 | 0.012565 | 0.012565 | 0.0 | 4.12 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.17 Other | | 0.03235 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 152 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 : 1936350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936350 -438.33616 -438.33616 207.62488 -12.895172 67.765053 568.00476 -438.33616 0 1936400 -438.33749 -438.33749 9.2318515 12.713567 15.823906 -0.84191868 -438.33749 0 1936500 -438.33754 -438.33754 -14.484815 -6.7505093 -21.833624 -14.87031 -438.33754 0 1936600 -438.33755 -438.33755 -3.8923263 -5.1818486 -2.4425529 -4.0525774 -438.33755 0 1936700 -438.33755 -438.33755 0.000826837 -0.11879386 0.022104754 0.099169615 -438.33755 0 1936800 -438.33755 -438.33755 0.00098965787 0.021485748 -0.085424892 0.066908118 -438.33755 0 1936900 -438.33755 -438.33755 0.0088907691 0.018192823 0.0067133369 0.0017661479 -438.33755 0 1937000 -438.33755 -438.33755 -0.00033986063 -0.00040543213 -0.00010288634 -0.0005112634 -438.33755 0 1937100 -438.33755 -438.33755 5.2167432e-07 6.8644143e-07 4.7025679e-07 4.0832472e-07 -438.33755 0 1937200 -438.33755 -438.33755 1.0528756e-08 1.2227288e-08 1.8127435e-08 1.2315439e-09 -438.33755 0 1937300 -438.33755 -438.33755 -8.0957996e-10 3.899044e-10 8.5267106e-10 -3.6713153e-09 -438.33755 0 1937400 -438.33755 -438.33755 -2.8881704e-09 3.3950294e-09 -1.062406e-08 -1.4354803e-09 -438.33755 0 1937460 -438.33755 -438.33755 2.0576542e-09 1.24724e-09 1.1612875e-09 3.7644349e-09 -438.33755 0 Loop time of 0.562455 on 1 procs for 1110 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 = -438.336156958 -438.337550299 -438.337550299 Force two-norm initial, final = 0.723853 5.2094e-12 Force max component initial, final = 0.699914 4.63837e-12 Final line search alpha, max atom move = 1 4.63837e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44343 | 0.44343 | 0.44343 | 0.0 | 78.84 Neigh | 0.030213 | 0.030213 | 0.030213 | 0.0 | 5.37 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 3.80 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.04 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.20 Other | | 0.06613 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1937460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937460 -438.3212 -438.3212 159.94178 24.646326 52.927891 402.25114 -438.3212 0 1937500 -438.32189 -438.32189 14.594131 2.5669456 21.665223 19.550225 -438.32189 0 1937600 -438.32193 -438.32193 9.154708 13.505594 13.414852 0.54367755 -438.32193 0 1937700 -438.32194 -438.32194 2.4703047 1.4337404 4.5140766 1.463097 -438.32194 0 1937800 -438.32194 -438.32194 0.16753669 0.19419654 0.2873811 0.021032425 -438.32194 0 1937900 -438.32194 -438.32194 0.016995527 0.033582874 0.015104711 0.0022989957 -438.32194 0 1938000 -438.32194 -438.32194 0.018564881 0.078173132 -0.027413961 0.0049354733 -438.32194 0 1938100 -438.32194 -438.32194 0.067631445 0.16965168 0.046563331 -0.013320678 -438.32194 0 1938200 -438.32194 -438.32194 0.01540958 0.0073718005 0.02149329 0.017363648 -438.32194 0 1938300 -438.32194 -438.32194 0.00030706158 0.00020187565 0.00038373873 0.00033557035 -438.32194 0 1938400 -438.32194 -438.32194 0.00011617999 0.00014683039 0.00019761134 4.0982311e-06 -438.32194 0 1938500 -438.32194 -438.32194 1.762151e-07 -4.0324769e-06 4.5469184e-06 1.420383e-08 -438.32194 0 1938600 -438.32194 -438.32194 4.3132305e-09 -1.3433054e-09 3.7763426e-09 1.0506654e-08 -438.32194 0 1938640 -438.32194 -438.32194 1.9360016e-08 9.9846855e-09 2.0601366e-08 2.7493996e-08 -438.32194 0 Loop time of 0.550934 on 1 procs for 1180 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 = -438.321204636 -438.321941059 -438.321941059 Force two-norm initial, final = 0.515079 4.50067e-11 Force max component initial, final = 0.49573 3.38824e-11 Final line search alpha, max atom move = 1 3.38824e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43395 | 0.43395 | 0.43395 | 0.0 | 78.77 Neigh | 0.029615 | 0.029615 | 0.029615 | 0.0 | 5.38 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 3.85 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.05 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.19 Other | | 0.06485 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 121 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 : 1938640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938640 -438.31434 -438.31434 81.367208 18.208683 27.19257 198.70037 -438.31434 0 1938700 -438.31456 -438.31456 18.41531 8.9097594 25.878769 20.457402 -438.31456 0 1938800 -438.31457 -438.31457 0.87741557 1.0905121 -0.47134339 2.013078 -438.31457 0 1938900 -438.31457 -438.31457 -1.4209233 -1.0942097 -2.5447733 -0.62378705 -438.31457 0 1939000 -438.31457 -438.31457 0.093657058 0.0800408 0.10040566 0.10052472 -438.31457 0 1939100 -438.31457 -438.31457 -0.0050941236 0.0075470587 -0.01216735 -0.01066208 -438.31457 0 1939200 -438.31457 -438.31457 -0.022224213 -0.029074031 -0.016236793 -0.021361815 -438.31457 0 1939265 -438.31457 -438.31457 0.00033365369 -8.9421113e-05 -0.00041137716 0.0015017593 -438.31457 0 Loop time of 0.29863 on 1 procs for 625 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 = -438.314341754 -438.314571942 -438.314571942 Force two-norm initial, final = 0.257062 5.05305e-06 Force max component initial, final = 0.2449 1.85091e-06 Final line search alpha, max atom move = 1 1.85091e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23448 | 0.23448 | 0.23448 | 0.0 | 78.52 Neigh | 0.015541 | 0.015541 | 0.015541 | 0.0 | 5.20 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.90 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.05 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.21 Other | | 0.03621 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1939265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939265 -438.3151 -438.3151 -6.2568154 -1.4310273 -2.2018147 -15.137604 -438.3151 0 1939300 -438.31515 -438.31515 3.4358191 7.2238752 -1.0452618 4.1288438 -438.31515 0 1939400 -438.31516 -438.31516 -0.24088964 -0.0040110174 -1.1370845 0.4184266 -438.31516 0 1939500 -438.31516 -438.31516 0.16616313 0.42247971 0.28188464 -0.20587497 -438.31516 0 1939600 -438.31516 -438.31516 0.00077551164 -0.0040437917 -0.0038000751 0.010170402 -438.31516 0 1939700 -438.31516 -438.31516 -0.00040069536 -0.00017242781 -0.00074307303 -0.00028658522 -438.31516 0 1939800 -438.31516 -438.31516 3.7498464e-07 4.3561905e-06 5.6023791e-06 -8.8336157e-06 -438.31516 0 1939900 -438.31516 -438.31516 -6.5167635e-07 -4.9949752e-08 -2.0655296e-07 -1.6985263e-06 -438.31516 0 1940000 -438.31516 -438.31516 -6.674569e-09 -7.8170202e-09 -6.7822696e-09 -5.4244172e-09 -438.31516 0 1940100 -438.31516 -438.31516 7.0202542e-12 -1.8045258e-09 -6.0819482e-10 2.4337814e-09 -438.31516 0 1940147 -438.31516 -438.31516 -3.0476099e-10 -6.288601e-10 -1.8919611e-09 1.6065382e-09 -438.31516 0 Loop time of 0.425734 on 1 procs for 882 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 = -438.315098024 -438.315159125 -438.315159125 Force two-norm initial, final = 0.0390338 3.31573e-12 Force max component initial, final = 0.0186581 2.33196e-12 Final line search alpha, max atom move = 1 2.33196e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3419 | 0.3419 | 0.3419 | 0.0 | 80.31 Neigh | 0.014279 | 0.014279 | 0.014279 | 0.0 | 3.35 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 3.74 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.19 Other | | 0.05263 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 54 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 : 1940147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940147 -438.32343 -438.32343 -92.204416 -20.829359 -31.112107 -224.67178 -438.32343 0 1940200 -438.32369 -438.32369 -2.9263027 -6.296359 -7.1427016 4.6601525 -438.32369 0 1940300 -438.32371 -438.32371 0.77447712 0.6229033 1.2635146 0.43701345 -438.32371 0 1940400 -438.32371 -438.32371 0.14755143 -0.14737864 0.52605381 0.063979112 -438.32371 0 1940500 -438.32371 -438.32371 0.0044639714 0.0022036805 0.034956622 -0.023768388 -438.32371 0 1940600 -438.32371 -438.32371 0.17808777 0.42026128 0.10587586 0.0081261687 -438.32371 0 1940700 -438.32371 -438.32371 0.041562447 0.097715316 0.034487272 -0.0075152471 -438.32371 0 1940800 -438.32371 -438.32371 0.040363006 0.071357781 0.040116984 0.0096142531 -438.32371 0 1940900 -438.32371 -438.32371 -0.0037369073 -0.012658688 -0.00090623762 0.0023542039 -438.32371 0 1941000 -438.32371 -438.32371 -1.926034e-05 0.00052983798 -0.0005611483 -2.6470706e-05 -438.32371 0 1941100 -438.32371 -438.32371 -2.5554891e-06 -1.6721453e-05 2.7396989e-06 6.3152871e-06 -438.32371 0 1941120 -438.32371 -438.32371 -0.00011484733 -0.00012690651 -9.3873072e-05 -0.00012376242 -438.32371 0 Loop time of 0.442216 on 1 procs for 973 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 = -438.323430334 -438.323711901 -438.323711901 Force two-norm initial, final = 0.289957 2.4746e-07 Force max component initial, final = 0.276922 1.56409e-07 Final line search alpha, max atom move = 1 1.56409e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34548 | 0.34548 | 0.34548 | 0.0 | 78.13 Neigh | 0.027724 | 0.027724 | 0.027724 | 0.0 | 6.27 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 3.87 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.05 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.19 Other | | 0.0508 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 118 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 : 1941120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941120 -438.33983 -438.33983 -160.79942 -19.144259 -53.630461 -409.62355 -438.33983 0 1941200 -438.34062 -438.34062 -6.3372895 -11.511197 -4.2969695 -3.2037023 -438.34062 0 1941300 -438.34062 -438.34062 7.0354386 8.1452242 4.4197702 8.5413214 -438.34062 0 1941400 -438.34063 -438.34063 0.002933657 0.081884041 -0.096085471 0.023002401 -438.34063 0 1941500 -438.34063 -438.34063 -0.00092510969 -0.0022946006 -0.0021376114 0.0016568829 -438.34063 0 1941600 -438.34063 -438.34063 6.6097747e-07 1.8246228e-05 0.00013332456 -0.00014958785 -438.34063 0 1941700 -438.34063 -438.34063 1.4236576e-06 8.6881188e-06 1.4277679e-06 -5.8449138e-06 -438.34063 0 1941732 -438.34063 -438.34063 -4.7163522e-07 1.3503903e-06 -9.1695376e-07 -1.8483422e-06 -438.34063 0 Loop time of 0.301151 on 1 procs for 612 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 = -438.339834214 -438.340627034 -438.340627034 Force two-norm initial, final = 0.523616 3.1855e-09 Force max component initial, final = 0.504858 2.27814e-09 Final line search alpha, max atom move = 1 2.27814e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22533 | 0.22533 | 0.22533 | 0.0 | 74.82 Neigh | 0.029803 | 0.029803 | 0.029803 | 0.0 | 9.90 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 3.99 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.18 Other | | 0.03339 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 116 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 : 1941732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941732 -438.36623 -438.36623 -193.50791 31.764864 -63.97764 -548.31095 -438.36623 0 1941800 -438.3676 -438.3676 -8.6856589 -8.4601886 -6.2128105 -11.383978 -438.3676 0 1941900 -438.36763 -438.36763 3.8373564 4.0394934 4.7707348 2.7018411 -438.36763 0 1942000 -438.36764 -438.36764 -0.14264695 0.72752901 -0.43932114 -0.71614871 -438.36764 0 1942100 -438.36764 -438.36764 -0.061079934 0.56780592 -0.52498739 -0.22605833 -438.36764 0 1942200 -438.36764 -438.36764 0.00010156338 0.001263313 0.0035153562 -0.0044739791 -438.36764 0 1942225 -438.36764 -438.36764 0.00017178934 0.00018387968 0.00016443982 0.00016704853 -438.36764 0 Loop time of 0.25726 on 1 procs for 493 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 = -438.366234886 -438.367638414 -438.367638414 Force two-norm initial, final = 0.699012 3.88411e-07 Force max component initial, final = 0.67572 2.26556e-07 Final line search alpha, max atom move = 1 2.26556e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1906 | 0.1906 | 0.1906 | 0.0 | 74.09 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 10.67 Comm | 0.010485 | 0.010485 | 0.010485 | 0.0 | 4.08 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.17 Other | | 0.0282 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 102 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 : 1942225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942225 -438.40594 -438.40594 -196.93614 126.30687 -66.05754 -651.05775 -438.40594 0 1942300 -438.40791 -438.40791 27.649398 39.714009 27.025021 16.209166 -438.40791 0 1942400 -438.40799 -438.40799 0.80336627 0.2333128 1.1810294 0.99575662 -438.40799 0 1942500 -438.40799 -438.40799 0.7627809 0.64935667 0.77350893 0.86547709 -438.40799 0 1942600 -438.40799 -438.40799 0.071131935 0.074376735 0.065097705 0.073921366 -438.40799 0 1942700 -438.40799 -438.40799 -0.063927721 -0.058037456 -0.09831037 -0.035435337 -438.40799 0 1942800 -438.40799 -438.40799 -0.0060632513 -0.007657723 -0.0080290503 -0.0025029806 -438.40799 0 1942843 -438.40799 -438.40799 0.0067850326 0.0019601966 0.0058059951 0.012588906 -438.40799 0 Loop time of 0.32418 on 1 procs for 618 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 = -438.405943229 -438.407989507 -438.407989507 Force two-norm initial, final = 0.84121 2.47582e-05 Force max component initial, final = 0.802238 1.55142e-05 Final line search alpha, max atom move = 1 1.55142e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24027 | 0.24027 | 0.24027 | 0.0 | 74.12 Neigh | 0.033992 | 0.033992 | 0.033992 | 0.0 | 10.49 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 4.10 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.17 Other | | 0.03595 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1942843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942843 -438.46269 -438.46269 -188.00026 241.1182 -66.617611 -738.50137 -438.46269 0 1942900 -438.46529 -438.46529 4.9988998 11.243124 1.1105159 2.6430599 -438.46529 0 1943000 -438.46543 -438.46543 6.2751868 6.6204998 1.3897317 10.815329 -438.46543 0 1943100 -438.46546 -438.46546 0.66879839 0.97744235 1.0679041 -0.038951242 -438.46546 0 1943200 -438.46546 -438.46546 1.244729 0.2067386 2.1737542 1.3536941 -438.46546 0 1943300 -438.46546 -438.46546 0.23901273 0.052383528 -0.085104123 0.74975879 -438.46546 0 1943400 -438.46546 -438.46546 0.021290233 0.035717133 -0.0091773299 0.037330896 -438.46546 0 1943500 -438.46546 -438.46546 0.016170967 0.017899962 0.0088045996 0.021808339 -438.46546 0 1943600 -438.46546 -438.46546 -0.00012353216 -0.0009039916 0.00010617441 0.00042722071 -438.46546 0 1943700 -438.46546 -438.46546 2.1725511e-08 1.1224622e-06 -6.2675187e-07 -4.3053379e-07 -438.46546 0 1943800 -438.46546 -438.46546 4.6110489e-08 6.6764521e-08 3.9110563e-08 3.2456383e-08 -438.46546 0 1943900 -438.46546 -438.46546 1.0460193e-08 9.0988099e-09 1.1477586e-08 1.0804184e-08 -438.46546 0 1943958 -438.46546 -438.46546 2.828181e-09 3.4810661e-09 3.6202745e-09 1.3832023e-09 -438.46546 0 Loop time of 0.539558 on 1 procs for 1115 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 = -438.462690711 -438.46545697 -438.46545697 Force two-norm initial, final = 0.982136 6.63163e-12 Force max component initial, final = 0.909856 4.46002e-12 Final line search alpha, max atom move = 1 4.46002e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40768 | 0.40768 | 0.40768 | 0.0 | 75.56 Neigh | 0.047602 | 0.047602 | 0.047602 | 0.0 | 8.82 Comm | 0.022201 | 0.022201 | 0.022201 | 0.0 | 4.11 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.04 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.18 Other | | 0.06089 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 194 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 : 1943958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943958 -438.53982 -438.53982 -154.81121 383.24748 -59.171772 -788.50933 -438.53982 0 1944000 -438.54288 -438.54288 99.392651 134.32079 107.90801 55.949144 -438.54288 0 1944100 -438.54311 -438.54311 -1.9638826 5.2432495 -7.4277622 -3.707135 -438.54311 0 1944200 -438.54313 -438.54313 -1.1771174 0.0030373901 -2.7210254 -0.81336417 -438.54313 0 1944300 -438.54313 -438.54313 0.39390052 0.33348613 0.42227413 0.4259413 -438.54313 0 1944400 -438.54313 -438.54313 0.021043226 0.01159732 0.023651236 0.027881122 -438.54313 0 1944500 -438.54313 -438.54313 0.00084868785 0.0029677166 -0.0036646686 0.0032430155 -438.54313 0 1944584 -438.54313 -438.54313 -0.022375481 -0.024956977 -0.026707185 -0.015462282 -438.54313 0 Loop time of 0.310744 on 1 procs for 626 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 = -438.539823609 -438.543129973 -438.543129973 Force two-norm initial, final = 1.10359 4.95303e-05 Force max component initial, final = 0.97132 3.28989e-05 Final line search alpha, max atom move = 1 3.28989e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22434 | 0.22434 | 0.22434 | 0.0 | 72.19 Neigh | 0.039957 | 0.039957 | 0.039957 | 0.0 | 12.86 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 4.19 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.17 Other | | 0.03281 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 176 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 : 1944584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944584 -438.6383 -438.6383 -57.013655 616.91655 -34.648301 -753.30922 -438.6383 0 1944600 -438.64081 -438.64081 -2.8417799 -112.78109 342.43977 -238.18402 -438.64081 0 1944700 -438.64152 -438.64152 3.0751787 4.9642456 4.7151318 -0.45384118 -438.64152 0 1944800 -438.64153 -438.64153 -0.23072988 -0.0004414146 0.23726431 -0.92901253 -438.64153 0 1944900 -438.64153 -438.64153 0.068270028 -0.2387494 1.0321103 -0.58855078 -438.64153 0 1945000 -438.64153 -438.64153 -0.03969368 -0.034930353 -0.032157691 -0.051992995 -438.64153 0 1945100 -438.64153 -438.64153 -0.026397959 0.027782111 -0.059549225 -0.047426763 -438.64153 0 1945200 -438.64153 -438.64153 -0.056203178 -0.075280317 -0.025491323 -0.067837893 -438.64153 0 1945283 -438.64153 -438.64153 0.047616771 0.0030271845 0.10700636 0.032816773 -438.64153 0 Loop time of 0.332029 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 = -438.638303694 -438.64153367 -438.64153367 Force two-norm initial, final = 1.21666 0.000147184 Force max component initial, final = 0.927827 0.000131814 Final line search alpha, max atom move = 1 0.000131814 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24662 | 0.24662 | 0.24662 | 0.0 | 74.28 Neigh | 0.032559 | 0.032559 | 0.032559 | 0.0 | 9.81 Comm | 0.013836 | 0.013836 | 0.013836 | 0.0 | 4.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.17 Other | | 0.03833 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8510 Ave neighs/atom = 73.3621 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 : 1945283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945283 -438.75409 -438.75409 123.64622 976.75369 6.0404833 -611.85551 -438.75409 0 1945300 -438.75627 -438.75627 52.943263 104.93367 12.420558 41.475558 -438.75627 0 1945400 -438.75667 -438.75667 -1.1436919 -0.51387874 2.084313 -5.0015101 -438.75667 0 1945500 -438.75669 -438.75669 -1.834204 -3.2831107 0.40777212 -2.6272735 -438.75669 0 1945600 -438.75669 -438.75669 -1.5779819 -1.0451464 -2.5064934 -1.1823059 -438.75669 0 1945700 -438.75669 -438.75669 6.0470982 2.881593 6.5498191 8.7098825 -438.75669 0 1945800 -438.75669 -438.75669 0.097288208 0.06847071 0.06931005 0.15408386 -438.75669 0 1945900 -438.75669 -438.75669 0.099235676 0.048261259 0.06942516 0.18002061 -438.75669 0 1946000 -438.75669 -438.75669 0.017786844 0.032628239 -0.21391808 0.23465038 -438.75669 0 1946082 -438.75669 -438.75669 -0.075113765 -0.046804722 -0.11418064 -0.064355934 -438.75669 0 Loop time of 0.385495 on 1 procs for 799 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 = -438.754090461 -438.756694424 -438.756694424 Force two-norm initial, final = 1.42805 0.000177283 Force max component initial, final = 1.20294 0.000140676 Final line search alpha, max atom move = 1 0.000140676 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28575 | 0.28575 | 0.28575 | 0.0 | 74.12 Neigh | 0.039283 | 0.039283 | 0.039283 | 0.0 | 10.19 Comm | 0.015912 | 0.015912 | 0.015912 | 0.0 | 4.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.19 Other | | 0.0437 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8502 Ave neighs/atom = 73.2931 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 : 1946082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946082 -438.87987 -438.87987 309.75033 1319.5236 38.020379 -428.29297 -438.87987 0 1946100 -438.88164 -438.88164 -31.732154 -101.64353 -118.34214 124.7892 -438.88164 0 1946200 -438.88187 -438.88187 -0.19958309 16.420997 -13.072242 -3.9475042 -438.88187 0 1946300 -438.88189 -438.88189 0.055147113 -0.042716383 -0.54869406 0.75685178 -438.88189 0 1946400 -438.88189 -438.88189 -0.039807369 0.054334981 -0.020827387 -0.1529297 -438.88189 0 1946500 -438.88189 -438.88189 -0.097120335 0.068913766 -0.35606833 -0.0042064421 -438.88189 0 1946600 -438.88189 -438.88189 -0.0099651075 -0.017133395 -0.0031410961 -0.0096208311 -438.88189 0 1946604 -438.88189 -438.88189 -0.028238104 -0.061687248 -0.0055633951 -0.017463668 -438.88189 0 Loop time of 0.261206 on 1 procs for 522 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 = -438.879871421 -438.881887976 -438.881887976 Force two-norm initial, final = 1.71205 9.21927e-05 Force max component initial, final = 1.62516 7.58923e-05 Final line search alpha, max atom move = 1 7.58923e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19105 | 0.19105 | 0.19105 | 0.0 | 73.14 Neigh | 0.030177 | 0.030177 | 0.030177 | 0.0 | 11.55 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 4.12 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.17 Other | | 0.02868 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1946604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946604 -439.00087 -439.00087 118.91211 902.27085 -14.100053 -531.43448 -439.00087 0 1946700 -439.00347 -439.00347 6.9197227 4.735801 4.7424231 11.280944 -439.00347 0 1946800 -439.0035 -439.0035 3.3127065 5.3631287 0.39989781 4.1750931 -439.0035 0 1946900 -439.0035 -439.0035 2.355896 -3.2889103 5.300311 5.0562873 -439.0035 0 1947000 -439.0035 -439.0035 0.017274462 -0.0064318501 0.011818177 0.046437059 -439.0035 0 1947100 -439.0035 -439.0035 0.0035309409 0.0022855021 -0.0020079389 0.01031526 -439.0035 0 1947200 -439.0035 -439.0035 0.00020523799 0.00016368849 0.00028194926 0.00017007622 -439.0035 0 1947300 -439.0035 -439.0035 7.3600665e-05 3.7451123e-05 8.232928e-05 0.00010102159 -439.0035 0 1947400 -439.0035 -439.0035 -5.9614862e-07 -6.1599382e-07 -5.4138362e-07 -6.3106842e-07 -439.0035 0 1947500 -439.0035 -439.0035 -1.339153e-08 1.033253e-08 -6.3736552e-08 1.3229431e-08 -439.0035 0 1947600 -439.0035 -439.0035 -2.7265855e-09 -2.6853813e-09 -2.209871e-09 -3.2845043e-09 -439.0035 0 1947689 -439.0035 -439.0035 -1.1881505e-09 -2.5059789e-09 1.5440222e-09 -2.6024948e-09 -439.0035 0 Loop time of 0.511221 on 1 procs for 1085 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 = -439.000871492 -439.003500479 -439.003500479 Force two-norm initial, final = 1.29835 5.10163e-12 Force max component initial, final = 1.11147 3.20809e-12 Final line search alpha, max atom move = 1 3.20809e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40306 | 0.40306 | 0.40306 | 0.0 | 78.84 Neigh | 0.026876 | 0.026876 | 0.026876 | 0.0 | 5.26 Comm | 0.019615 | 0.019615 | 0.019615 | 0.0 | 3.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.04 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.19 Other | | 0.06054 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1947689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947689 -439.10139 -439.10139 -548.95485 -495.02836 -124.56433 -1027.2719 -439.10139 0 1947700 -439.10603 -439.10603 -104.27258 -65.138051 128.04131 -375.72099 -439.10603 0 1947800 -439.11061 -439.11061 -76.557457 -93.863485 -26.721353 -109.08753 -439.11061 0 1947900 -439.11069 -439.11069 -20.593082 -20.743165 -38.500109 -2.5359726 -439.11069 0 1948000 -439.11072 -439.11072 1.1761618 0.013251191 1.5702232 1.945011 -439.11072 0 1948100 -439.11073 -439.11073 -1.2703828 -4.0720689 -1.3941071 1.6550275 -439.11073 0 1948200 -439.11073 -439.11073 -0.003423899 -0.00035377739 -0.017346311 0.0074283916 -439.11073 0 1948300 -439.11073 -439.11073 0.038107975 0.074542844 0.001576247 0.038204835 -439.11073 0 1948400 -439.11073 -439.11073 -0.0070430739 -0.017940846 0.0022511768 -0.0054395528 -439.11073 0 1948500 -439.11073 -439.11073 -1.6326596e-06 -1.4898689e-06 -1.3154109e-06 -2.092699e-06 -439.11073 0 1948600 -439.11073 -439.11073 3.4557863e-08 3.0771742e-08 4.0885124e-08 3.2016723e-08 -439.11073 0 1948700 -439.11073 -439.11073 -4.0346923e-09 -2.4125436e-09 -2.7005778e-09 -6.9909556e-09 -439.11073 0 1948713 -439.11073 -439.11073 -3.6965042e-10 -8.0338503e-10 -2.3724218e-09 2.0668556e-09 -439.11073 0 Loop time of 0.537343 on 1 procs for 1024 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 = -439.101392164 -439.110734794 -439.110734794 Force two-norm initial, final = 1.45205 4.5017e-12 Force max component initial, final = 1.26555 2.92119e-12 Final line search alpha, max atom move = 1 2.92119e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38506 | 0.38506 | 0.38506 | 0.0 | 71.66 Neigh | 0.070478 | 0.070478 | 0.070478 | 0.0 | 13.12 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 4.23 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.05 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.18 Other | | 0.05785 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 296 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948713 -439.19073 -439.19073 -1038.1017 -1579.5774 -155.69691 -1379.0308 -439.19073 0 1948800 -439.20628 -439.20628 -4.0891502 1.6691968 4.4290221 -18.365669 -439.20628 0 1948900 -439.20682 -439.20682 5.210993 3.9951213 5.5708843 6.0669733 -439.20682 0 1949000 -439.20687 -439.20687 -4.3459771 -5.930477 -8.911062 1.8036077 -439.20687 0 1949100 -439.20688 -439.20688 10.971747 8.8812793 7.5879862 16.445974 -439.20688 0 1949200 -439.20689 -439.20689 -0.06645325 -0.83434587 0.1771998 0.45778632 -439.20689 0 1949300 -439.20689 -439.20689 -0.067276219 -0.016307526 -0.24787141 0.062350277 -439.20689 0 1949400 -439.20689 -439.20689 -0.016465465 0.012812874 -0.051260406 -0.010948863 -439.20689 0 1949500 -439.20689 -439.20689 -0.00051512128 0.00036343303 0.00026008538 -0.0021688822 -439.20689 0 1949600 -439.20689 -439.20689 -5.5261278e-05 -7.4717954e-05 -4.5644015e-05 -4.5421866e-05 -439.20689 0 1949700 -439.20689 -439.20689 1.7326543e-08 2.8134003e-07 1.3709159e-07 -3.6645199e-07 -439.20689 0 1949800 -439.20689 -439.20689 1.1858158e-09 7.7364423e-09 3.8492726e-09 -8.0282675e-09 -439.20689 0 1949884 -439.20689 -439.20689 -8.5179878e-09 -2.8610322e-09 -2.4556422e-08 1.8634911e-09 -439.20689 0 Loop time of 0.565046 on 1 procs for 1171 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 = -439.190730824 -439.206885495 -439.206885495 Force two-norm initial, final = 2.62647 3.06292e-11 Force max component initial, final = 1.94525 3.02027e-11 Final line search alpha, max atom move = 1 3.02027e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41962 | 0.41962 | 0.41962 | 0.0 | 74.26 Neigh | 0.058822 | 0.058822 | 0.058822 | 0.0 | 10.41 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 4.12 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.18 Other | | 0.06213 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 258 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 : 1949884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949884 -439.27793 -439.27793 -1008.0004 -1641.3613 -93.236006 -1289.4039 -439.27793 0 1949900 -439.28856 -439.28856 325.22466 460.48473 506.63606 8.5531842 -439.28856 0 1950000 -439.29262 -439.29262 -7.5655218 -6.9068793 -1.678277 -14.111409 -439.29262 0 1950100 -439.29276 -439.29276 -6.0039908 -6.6207661 -4.0859198 -7.3052864 -439.29276 0 1950200 -439.29277 -439.29277 -0.14727067 -0.33063763 -0.093950851 -0.017223533 -439.29277 0 1950300 -439.29277 -439.29277 0.99695937 0.38773162 0.81072147 1.792425 -439.29277 0 1950400 -439.29277 -439.29277 -0.0070033301 0.023478566 -0.012891005 -0.031597552 -439.29277 0 1950500 -439.29277 -439.29277 0.0010536555 0.0037172578 -0.0011235387 0.0005672474 -439.29277 0 1950600 -439.29277 -439.29277 0.00022675931 0.0013062825 -0.00056628276 -5.9721795e-05 -439.29277 0 1950700 -439.29277 -439.29277 -1.1418535e-07 -1.2969396e-07 -9.02717e-08 -1.2259041e-07 -439.29277 0 1950800 -439.29277 -439.29277 -6.8437842e-09 -4.5324127e-09 -6.3733788e-09 -9.6255612e-09 -439.29277 0 1950878 -439.29277 -439.29277 -1.9334954e-09 -7.7369492e-10 -3.4782058e-09 -1.5485854e-09 -439.29277 0 Loop time of 0.496024 on 1 procs for 994 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 = -439.277934211 -439.292770229 -439.292770229 Force two-norm initial, final = 2.60638 5.82402e-12 Force max component initial, final = 2.01999 4.27488e-12 Final line search alpha, max atom move = 1 4.27488e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36091 | 0.36091 | 0.36091 | 0.0 | 72.76 Neigh | 0.058072 | 0.058072 | 0.058072 | 0.0 | 11.71 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 4.19 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.04 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.17 Other | | 0.05521 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 230 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 : 1950878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950878 -439.34741 -439.34741 -752.97633 -1282.3617 -0.45505898 -976.11228 -439.34741 0 1950900 -439.35501 -439.35501 81.446451 211.06398 56.508547 -23.233169 -439.35501 0 1951000 -439.35652 -439.35652 -17.863295 -32.856036 -5.323696 -15.410152 -439.35652 0 1951100 -439.35656 -439.35656 7.9682308 9.1326624 7.0369914 7.7350386 -439.35656 0 1951200 -439.35656 -439.35656 -2.8445017 -3.5987793 -2.5848983 -2.3498274 -439.35656 0 1951300 -439.35656 -439.35656 0.59278612 -0.005629939 0.76953085 1.0144574 -439.35656 0 1951400 -439.35656 -439.35656 -0.018532027 -0.070713104 0.012049342 0.003067679 -439.35656 0 1951500 -439.35656 -439.35656 -0.00061832346 -0.00080338293 -0.0012497687 0.00019818128 -439.35656 0 1951600 -439.35656 -439.35656 4.6379101e-06 -8.1348225e-07 -4.9878625e-07 1.5225999e-05 -439.35656 0 1951700 -439.35656 -439.35656 1.7946733e-08 4.1575452e-08 -4.4894104e-09 1.6754158e-08 -439.35656 0 1951789 -439.35656 -439.35656 -4.0769774e-09 -4.8781407e-09 -6.8322373e-09 -5.2055402e-10 -439.35656 0 Loop time of 0.411883 on 1 procs for 911 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 = -439.34741457 -439.35656433 -439.35656433 Force two-norm initial, final = 2.0102 1.05148e-11 Force max component initial, final = 1.57721 8.39385e-12 Final line search alpha, max atom move = 1 8.39385e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30602 | 0.30602 | 0.30602 | 0.0 | 74.30 Neigh | 0.040883 | 0.040883 | 0.040883 | 0.0 | 9.93 Comm | 0.016937 | 0.016937 | 0.016937 | 0.0 | 4.11 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.19 Other | | 0.0471 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 172 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 : 1951789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951789 -439.38729 -439.38729 -440.93331 -847.33075 103.19349 -578.66266 -439.38729 0 1951800 -439.39006 -439.39006 -429.66221 -197.19278 -251.36965 -840.42419 -439.39006 0 1951900 -439.3912 -439.3912 -10.941151 -13.127677 -6.9701935 -12.725581 -439.3912 0 1952000 -439.39124 -439.39124 1.203626 1.4417125 1.2295191 0.93964631 -439.39124 0 1952100 -439.39124 -439.39124 -0.24978162 -0.21875939 -0.3730415 -0.15754397 -439.39124 0 1952200 -439.39125 -439.39125 0.048903394 0.058119816 0.17062658 -0.082036214 -439.39125 0 1952300 -439.39125 -439.39125 -0.15361661 -0.17246956 -0.13421009 -0.15417018 -439.39125 0 1952400 -439.39125 -439.39125 -0.081670106 -0.023933817 -0.069258563 -0.15181794 -439.39125 0 1952500 -439.39125 -439.39125 -0.0050550691 0.03296962 -0.026604686 -0.021530142 -439.39125 0 1952600 -439.39125 -439.39125 -0.00063239348 0.0022713479 -0.0047583452 0.00058981689 -439.39125 0 1952700 -439.39125 -439.39125 -0.00030649869 -0.0016706698 0.0043736486 -0.0036224749 -439.39125 0 1952789 -439.39125 -439.39125 -0.00032265237 6.790871e-05 -0.00093894477 -9.6921065e-05 -439.39125 0 Loop time of 0.429023 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 = -439.387292487 -439.391246788 -439.391246788 Force two-norm initial, final = 1.28587 1.22742e-06 Force max component initial, final = 1.0417 1.15338e-06 Final line search alpha, max atom move = 1 1.15338e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32857 | 0.32857 | 0.32857 | 0.0 | 76.59 Neigh | 0.031585 | 0.031585 | 0.031585 | 0.0 | 7.36 Comm | 0.017505 | 0.017505 | 0.017505 | 0.0 | 4.08 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.04 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.19 Other | | 0.05039 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8666 ave 8666 max 8666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8666 Ave neighs/atom = 74.7069 Neighbor list builds = 146 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 : 1952789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952789 -439.3968 -439.3968 -76.135945 -384.94694 244.43396 -87.894851 -439.3968 0 1952800 -439.39768 -439.39768 2.7480477 90.576137 -83.903489 1.5714941 -439.39768 0 1952900 -439.39787 -439.39787 -9.2331393 -17.013318 9.4385764 -20.124676 -439.39787 0 1953000 -439.39789 -439.39789 0.65522347 -3.759083 6.4346043 -0.7098509 -439.39789 0 1953100 -439.3979 -439.3979 -0.81798913 -1.5454024 -0.85389038 -0.054674605 -439.3979 0 1953200 -439.3979 -439.3979 -0.10900344 -0.094845232 -0.12819876 -0.10396632 -439.3979 0 1953300 -439.3979 -439.3979 -4.4433485e-06 -5.5296388e-05 -1.812301e-05 6.0089353e-05 -439.3979 0 1953400 -439.3979 -439.3979 -2.7210321e-08 -3.8413863e-08 -2.6132431e-08 -1.7084669e-08 -439.3979 0 1953500 -439.3979 -439.3979 -1.0980113e-09 7.6760923e-10 -2.0777497e-09 -1.9838933e-09 -439.3979 0 1953587 -439.3979 -439.3979 2.8704565e-09 3.4393995e-09 2.6951886e-09 2.4767815e-09 -439.3979 0 Loop time of 0.364239 on 1 procs for 798 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 = -439.396798206 -439.397898392 -439.397898392 Force two-norm initial, final = 0.580676 6.58838e-12 Force max component initial, final = 0.473133 4.22895e-12 Final line search alpha, max atom move = 1 4.22895e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27251 | 0.27251 | 0.27251 | 0.0 | 74.82 Neigh | 0.033916 | 0.033916 | 0.033916 | 0.0 | 9.31 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 4.18 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.17 Other | | 0.04184 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 144 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 : 1953587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953587 -439.40136 -439.40136 -59.784487 -26.305133 -69.941074 -83.107254 -439.40136 0 1953600 -439.40141 -439.40141 -9.5551581 -12.623395 -11.251542 -4.7905382 -439.40141 0 1953700 -439.40144 -439.40144 -0.94343301 -0.92968455 -0.0044393277 -1.8961752 -439.40144 0 1953800 -439.40144 -439.40144 0.12350863 0.32909262 -0.11411988 0.15555313 -439.40144 0 1953900 -439.40144 -439.40144 0.55389561 0.34225894 0.47174409 0.84768378 -439.40144 0 1954000 -439.40144 -439.40144 0.00046416195 3.5070475e-05 0.00012226675 0.0012351486 -439.40144 0 1954100 -439.40144 -439.40144 9.3565688e-07 6.7698279e-06 -5.3556475e-06 1.3927903e-06 -439.40144 0 1954200 -439.40144 -439.40144 -2.6794834e-08 -4.5859601e-08 -9.2005419e-09 -2.532436e-08 -439.40144 0 1954300 -439.40144 -439.40144 1.2717602e-09 5.7412584e-10 7.0371877e-10 2.537436e-09 -439.40144 0 1954301 -439.40144 -439.40144 -1.2246829e-09 -1.2465094e-09 -2.0102862e-09 -4.1725327e-10 -439.40144 0 Loop time of 0.289852 on 1 procs for 714 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 = -439.401364837 -439.401438355 -439.401438355 Force two-norm initial, final = 0.140843 3.30051e-12 Force max component initial, final = 0.102141 2.47069e-12 Final line search alpha, max atom move = 1 2.47069e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23048 | 0.23048 | 0.23048 | 0.0 | 79.52 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 4.01 Comm | 0.011503 | 0.011503 | 0.011503 | 0.0 | 3.97 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.06 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.21 Other | | 0.03547 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1954301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954301 -439.38509 -439.38509 192.54735 -81.384894 387.07337 271.95356 -439.38509 0 1954400 -439.38586 -439.38586 4.5038039 0.71146193 4.6657561 8.1341935 -439.38586 0 1954500 -439.38588 -439.38588 -1.0937076 -0.93525675 -1.5436288 -0.80223714 -439.38588 0 1954600 -439.38588 -439.38588 -0.3460611 -0.61057197 -0.42375819 -0.0038531469 -439.38588 0 1954700 -439.38588 -439.38588 0.081489659 0.24204487 0.0058453758 -0.0034212727 -439.38588 0 1954800 -439.38588 -439.38588 0.0019768524 0.0024498764 0.0018564492 0.0016242317 -439.38588 0 1954900 -439.38588 -439.38588 8.4871922e-05 9.4025327e-05 0.00033502444 -0.000174434 -439.38588 0 1955000 -439.38588 -439.38588 0.00017184419 0.00013907833 0.00023415185 0.0001423024 -439.38588 0 1955100 -439.38588 -439.38588 4.4065273e-08 2.1350075e-07 -1.4689457e-07 6.5589635e-08 -439.38588 0 1955200 -439.38588 -439.38588 -2.2404594e-09 -3.9384284e-09 8.272143e-10 -3.610164e-09 -439.38588 0 1955260 -439.38588 -439.38588 -2.0414756e-09 -3.2282607e-09 -3.7749309e-09 8.7876476e-10 -439.38588 0 Loop time of 0.463929 on 1 procs for 959 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 = -439.385091384 -439.385881739 -439.385881739 Force two-norm initial, final = 0.598589 6.30207e-12 Force max component initial, final = 0.475709 4.63838e-12 Final line search alpha, max atom move = 1 4.63838e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36109 | 0.36109 | 0.36109 | 0.0 | 77.83 Neigh | 0.029168 | 0.029168 | 0.029168 | 0.0 | 6.29 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 3.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.04 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.19 Other | | 0.05451 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1955260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955260 -439.34789 -439.34789 412.44827 76.199178 604.46911 556.67653 -439.34789 0 1955300 -439.34979 -439.34979 11.358635 12.510218 24.388437 -2.8227487 -439.34979 0 1955400 -439.34988 -439.34988 -6.0215335 13.874787 -20.094064 -11.845324 -439.34988 0 1955500 -439.34989 -439.34989 -3.2756663 -3.9460534 -2.0049695 -3.8759759 -439.34989 0 1955600 -439.34989 -439.34989 0.066434078 -0.096459804 0.15290517 0.14285687 -439.34989 0 1955700 -439.34989 -439.34989 -0.039886184 0.041646133 0.018774241 -0.18007893 -439.34989 0 1955800 -439.34989 -439.34989 -0.093010348 0.031122852 -0.12914523 -0.18100866 -439.34989 0 1955900 -439.34989 -439.34989 -0.041287221 -0.14934741 0.014506078 0.010979672 -439.34989 0 1956000 -439.34989 -439.34989 -0.0061694851 -0.0070690768 -0.0049505757 -0.0064888028 -439.34989 0 1956100 -439.34989 -439.34989 0.0085076624 0.0050686975 0.011709681 0.0087446081 -439.34989 0 1956200 -439.34989 -439.34989 -0.00077215005 -0.00090320804 -0.00043816685 -0.00097507526 -439.34989 0 1956300 -439.34989 -439.34989 -2.7669026e-07 -5.4534242e-06 5.195248e-06 -5.7189454e-07 -439.34989 0 1956400 -439.34989 -439.34989 2.6287884e-08 3.8241256e-07 1.7762027e-07 -4.8116917e-07 -439.34989 0 1956500 -439.34989 -439.34989 3.715708e-10 2.1746547e-09 -3.9033464e-10 -6.6960761e-10 -439.34989 0 1956507 -439.34989 -439.34989 3.7007097e-09 8.0275608e-09 -1.6591726e-09 4.733741e-09 -439.34989 0 Loop time of 0.588993 on 1 procs for 1247 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 = -439.347888295 -439.34989417 -439.34989417 Force two-norm initial, final = 1.02874 1.20166e-11 Force max component initial, final = 0.742959 9.87168e-12 Final line search alpha, max atom move = 1 9.87168e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46487 | 0.46487 | 0.46487 | 0.0 | 78.93 Neigh | 0.031157 | 0.031157 | 0.031157 | 0.0 | 5.29 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 3.82 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.04 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.20 Other | | 0.06906 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 125 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 : 1956507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956507 -439.29254 -439.29254 574.75199 201.67262 777.69664 744.8867 -439.29254 0 1956600 -439.29582 -439.29582 -1.5820697 11.860591 1.4221232 -18.028923 -439.29582 0 1956700 -439.29583 -439.29583 -0.11215239 0.13928909 -0.39521823 -0.080528024 -439.29583 0 1956800 -439.29584 -439.29584 -0.056198098 0.23420139 0.12568796 -0.52848365 -439.29584 0 1956900 -439.29584 -439.29584 0.1458212 0.084965591 0.21043992 0.14205809 -439.29584 0 1957000 -439.29584 -439.29584 0.0358243 -0.071015383 0.11220499 0.066283289 -439.29584 0 1957100 -439.29584 -439.29584 0.0031284314 -0.0028620295 0.0035781668 0.0086691568 -439.29584 0 1957200 -439.29584 -439.29584 0.040455115 0.047134175 0.054073572 0.020157597 -439.29584 0 1957272 -439.29584 -439.29584 -0.0001280182 -6.2027972e-05 -0.00032581241 3.7857787e-06 -439.29584 0 Loop time of 0.36458 on 1 procs for 765 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 = -439.292542547 -439.295836093 -439.295836093 Force two-norm initial, final = 1.3652 2.11327e-06 Force max component initial, final = 0.956074 6.28991e-07 Final line search alpha, max atom move = 1 6.28991e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28869 | 0.28869 | 0.28869 | 0.0 | 79.18 Neigh | 0.018261 | 0.018261 | 0.018261 | 0.0 | 5.01 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 3.76 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.18 Other | | 0.04314 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1957272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957272 -439.22382 -439.22382 699.26093 320.84087 916.36485 860.57706 -439.22382 0 1957300 -439.22789 -439.22789 -106.28134 -178.83756 -152.82189 12.815446 -439.22789 0 1957400 -439.22827 -439.22827 1.8901654 -1.3592519 38.285834 -31.256086 -439.22827 0 1957500 -439.22828 -439.22828 -0.24665932 0.088010364 -1.0448863 0.21689801 -439.22828 0 1957600 -439.22828 -439.22828 0.22891753 0.33019193 0.080706733 0.27585393 -439.22828 0 1957700 -439.22828 -439.22828 0.066727358 0.15677738 0.018086636 0.025318057 -439.22828 0 1957800 -439.22828 -439.22828 0.0075781155 0.029148481 -0.012660251 0.0062461163 -439.22828 0 1957900 -439.22828 -439.22828 0.014009402 0.011025143 0.012835194 0.018167871 -439.22828 0 1958000 -439.22828 -439.22828 -4.502812e-06 -0.00016670004 0.00015121556 1.976041e-06 -439.22828 0 1958100 -439.22828 -439.22828 -9.6082043e-09 1.2600736e-06 1.2435272e-07 -1.4132509e-06 -439.22828 0 1958200 -439.22828 -439.22828 -6.0188527e-09 -1.3791889e-08 -5.9789179e-09 1.7142489e-09 -439.22828 0 1958277 -439.22828 -439.22828 -1.5762818e-09 7.6782861e-10 -5.1253944e-09 -3.7127964e-10 -439.22828 0 Loop time of 0.450287 on 1 procs for 1005 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 = -439.223822585 -439.228284728 -439.228284728 Force two-norm initial, final = 1.61584 6.61543e-12 Force max component initial, final = 1.12688 6.30254e-12 Final line search alpha, max atom move = 1 6.30254e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34195 | 0.34195 | 0.34195 | 0.0 | 75.94 Neigh | 0.034632 | 0.034632 | 0.034632 | 0.0 | 7.69 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 4.14 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.19 Other | | 0.05402 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 141 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 : 1958277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958277 -439.14852 -439.14852 732.87765 372.55538 952.4352 873.64239 -439.14852 0 1958300 -439.15303 -439.15303 -7.8249381 -11.708319 -22.532356 10.765861 -439.15303 0 1958400 -439.15363 -439.15363 3.6572097 3.1524439 3.3185358 4.5006493 -439.15363 0 1958500 -439.15367 -439.15367 -6.5186381 1.4570758 -8.5891404 -12.42385 -439.15367 0 1958600 -439.15367 -439.15367 0.1184129 0.056585993 0.38317057 -0.084517872 -439.15367 0 1958700 -439.15367 -439.15367 -0.22782949 -0.33854817 0.15520859 -0.50014891 -439.15367 0 1958800 -439.15367 -439.15367 -0.094343223 -0.13109204 -0.19690635 0.044968711 -439.15367 0 1958900 -439.15367 -439.15367 -0.067348626 -0.17597615 0.1045757 -0.13064543 -439.15367 0 1959000 -439.15367 -439.15367 -0.00020510652 -0.00096594246 -0.00092094276 0.0012715657 -439.15367 0 1959100 -439.15367 -439.15367 -0.00025546105 -0.00099856879 -0.0014951442 0.0017273298 -439.15367 0 1959200 -439.15367 -439.15367 -4.4343405e-06 -1.3178098e-05 1.1889378e-05 -1.2014301e-05 -439.15367 0 1959300 -439.15367 -439.15367 -3.1897801e-07 -1.2032269e-05 8.8650216e-06 2.2103135e-06 -439.15367 0 1959400 -439.15367 -439.15367 6.1492938e-07 6.736893e-07 6.5313865e-07 5.1796017e-07 -439.15367 0 1959496 -439.15367 -439.15367 3.8378442e-09 7.8366524e-09 1.3503257e-10 3.5418477e-09 -439.15367 0 Loop time of 0.557358 on 1 procs for 1219 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 = -439.148515178 -439.153671833 -439.153671833 Force two-norm initial, final = 1.67461 1.15492e-11 Force max component initial, final = 1.17167 9.64637e-12 Final line search alpha, max atom move = 1 9.64637e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41978 | 0.41978 | 0.41978 | 0.0 | 75.32 Neigh | 0.046587 | 0.046587 | 0.046587 | 0.0 | 8.36 Comm | 0.022995 | 0.022995 | 0.022995 | 0.0 | 4.13 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.19 Other | | 0.06672 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 201 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 : 1959496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959496 -439.07819 -439.07819 603.58283 289.75885 791.55377 729.43586 -439.07819 0 1959500 -439.07872 -439.07872 -260.33326 -495.24213 -406.49853 120.74089 -439.07872 0 1959600 -439.08264 -439.08264 -42.919606 -62.532298 -26.350209 -39.876312 -439.08264 0 1959700 -439.08271 -439.08271 0.65628359 0.41327854 0.3463823 1.2091899 -439.08271 0 1959800 -439.08271 -439.08271 -0.034871276 -0.18690557 -0.10628476 0.1885765 -439.08271 0 1959900 -439.08271 -439.08271 0.17550919 0.133809 0.20549688 0.18722167 -439.08271 0 1960000 -439.08271 -439.08271 4.8720915e-05 -0.0001708739 4.1933489e-05 0.00027510316 -439.08271 0 1960044 -439.08271 -439.08271 7.0865454e-05 6.249375e-05 8.1701708e-05 6.8400905e-05 -439.08271 0 Loop time of 0.310309 on 1 procs for 548 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.078185931 -439.082714156 -439.082714156 Force two-norm initial, final = 1.3884 1.74516e-07 Force max component initial, final = 0.974192 1.00563e-07 Final line search alpha, max atom move = 1 1.00563e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20038 | 0.20038 | 0.20038 | 0.0 | 64.57 Neigh | 0.064931 | 0.064931 | 0.064931 | 0.0 | 20.92 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 4.45 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.16 Other | | 0.03057 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 184 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 : 1960044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960044 -439.02791 -439.02791 386.81368 160.67727 506.12487 493.63889 -439.02791 0 1960100 -439.03066 -439.03066 -11.42354 -42.404472 -25.294901 33.428753 -439.03066 0 1960200 -439.03087 -439.03087 4.6566012 14.149095 -10.038279 9.8589885 -439.03087 0 1960300 -439.03089 -439.03089 -0.88886722 1.1241129 -1.8856137 -1.9051008 -439.03089 0 1960400 -439.03089 -439.03089 -0.62794963 -1.3464992 1.28966 -1.8270097 -439.03089 0 1960500 -439.03089 -439.03089 -0.11635819 -0.11450041 -0.07178586 -0.1627883 -439.03089 0 1960600 -439.03089 -439.03089 -0.00062153485 -0.00098347466 -0.00033332153 -0.00054780835 -439.03089 0 1960700 -439.03089 -439.03089 -8.8533615e-07 5.3664777e-06 1.9865321e-05 -2.7887807e-05 -439.03089 0 1960800 -439.03089 -439.03089 3.2705208e-07 9.1222508e-07 -4.1194822e-07 4.8087939e-07 -439.03089 0 1960900 -439.03089 -439.03089 1.5610761e-08 1.7689456e-08 -1.22921e-08 4.1434928e-08 -439.03089 0 1960948 -439.03089 -439.03089 1.8022949e-09 -1.336132e-09 1.4112635e-09 5.3317532e-09 -439.03089 0 Loop time of 0.443337 on 1 procs for 904 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 = -439.027906944 -439.030890356 -439.030890356 Force two-norm initial, final = 0.903378 7.82973e-12 Force max component initial, final = 0.623197 6.5664e-12 Final line search alpha, max atom move = 1 6.5664e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32029 | 0.32029 | 0.32029 | 0.0 | 72.25 Neigh | 0.049457 | 0.049457 | 0.049457 | 0.0 | 11.16 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 4.43 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.06 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.19 Other | | 0.0528 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 192 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 : 1960948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960948 -439.01161 -439.01161 122.4293 30.252602 141.12644 195.90886 -439.01161 0 1961000 -439.01251 -439.01251 -20.301227 -34.888366 -14.830576 -11.18474 -439.01251 0 1961100 -439.01267 -439.01267 -3.8229122 -2.0566271 0.099003753 -9.5111133 -439.01267 0 1961200 -439.0127 -439.0127 7.0818185 -11.430993 19.068011 13.608437 -439.0127 0 1961300 -439.01271 -439.01271 -0.61586556 0.7773843 -2.3198649 -0.30511608 -439.01271 0 1961400 -439.01272 -439.01272 -7.8215088 -14.365328 -4.8632931 -4.2359052 -439.01272 0 1961500 -439.01272 -439.01272 0.14687306 -0.20107751 -0.16344246 0.80513915 -439.01272 0 1961600 -439.01273 -439.01273 -0.013480301 -0.039691392 -0.00059682213 -0.00015268871 -439.01273 0 1961700 -439.01273 -439.01273 -0.00032600487 0.00087198312 0.0003341496 -0.0021841473 -439.01273 0 1961796 -439.01273 -439.01273 -1.9664058e-05 -3.1709367e-06 -1.0407823e-05 -4.5413413e-05 -439.01273 0 Loop time of 0.417645 on 1 procs for 848 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 = -439.011605665 -439.01272805 -439.01272805 Force two-norm initial, final = 0.307583 5.7669e-08 Force max component initial, final = 0.241334 5.59459e-08 Final line search alpha, max atom move = 1 5.59459e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28916 | 0.28916 | 0.28916 | 0.0 | 69.24 Neigh | 0.062198 | 0.062198 | 0.062198 | 0.0 | 14.89 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 4.57 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.17 Other | | 0.04633 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 261 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961796 -439.03183 -439.03183 -194.82211 -146.62655 -294.64624 -143.19354 -439.03183 0 1961800 -439.03198 -439.03198 -104.02565 -375.25507 -48.268327 111.44646 -439.03198 0 1961900 -439.0331 -439.0331 0.053884201 -0.17115674 -0.35062328 0.68343262 -439.0331 0 1962000 -439.03315 -439.03315 0.31490106 7.0650455 1.0203734 -7.1407157 -439.03315 0 1962100 -439.03316 -439.03316 -4.9235433 -5.0926601 -9.6436273 -0.034342393 -439.03316 0 1962200 -439.03316 -439.03316 -0.060102779 -0.079131337 -0.043282283 -0.057894717 -439.03316 0 1962300 -439.03316 -439.03316 -0.011224088 -0.016024409 -0.0059735902 -0.011674266 -439.03316 0 1962400 -439.03316 -439.03316 -8.6168251e-05 -0.00031621643 0.00036909399 -0.00031138231 -439.03316 0 1962500 -439.03316 -439.03316 4.2270064e-06 -0.00012046826 0.00023339814 -0.00010024886 -439.03316 0 1962600 -439.03316 -439.03316 -5.0449564e-07 -5.2316869e-07 -5.2053016e-07 -4.6978806e-07 -439.03316 0 1962700 -439.03316 -439.03316 -4.3303443e-09 -4.4067899e-09 -7.1394981e-09 -1.444745e-09 -439.03316 0 1962800 -439.03316 -439.03316 -6.1606303e-09 -4.2988219e-09 -3.6058169e-09 -1.0577252e-08 -439.03316 0 1962856 -439.03316 -439.03316 1.9778755e-10 6.5511764e-11 -8.287887e-11 6.1072977e-10 -439.03316 0 Loop time of 0.466048 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 = -439.031834809 -439.033159035 -439.033159035 Force two-norm initial, final = 0.453209 1.15891e-12 Force max component initial, final = 0.363036 7.52353e-13 Final line search alpha, max atom move = 1 7.52353e-13 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3471 | 0.3471 | 0.3471 | 0.0 | 74.48 Neigh | 0.042058 | 0.042058 | 0.042058 | 0.0 | 9.02 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 4.32 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.18 Other | | 0.05572 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 170 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 : 1962856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962856 -439.08063 -439.08063 -490.17453 -344.6498 -696.76568 -429.1081 -439.08063 0 1962900 -439.08354 -439.08354 -17.464352 5.9265018 -5.3635298 -52.956028 -439.08354 0 1963000 -439.08382 -439.08382 17.875926 42.455674 -7.2401133 18.412218 -439.08382 0 1963100 -439.08382 -439.08382 -2.4650676 -2.996834 1.6559879 -6.0543568 -439.08382 0 1963200 -439.08383 -439.08383 -0.12538668 -0.39270613 -0.15258824 0.16913432 -439.08383 0 1963300 -439.08383 -439.08383 0.0085676926 0.0073202473 0.0091171673 0.0092656632 -439.08383 0 1963400 -439.08383 -439.08383 -2.1468096e-05 -0.00017728336 2.6804347e-05 8.607472e-05 -439.08383 0 1963500 -439.08383 -439.08383 0.00063872677 0.00057814731 0.00063216578 0.00070586721 -439.08383 0 1963600 -439.08383 -439.08383 3.9911465e-06 4.1996939e-06 3.7217675e-06 4.051978e-06 -439.08383 0 1963673 -439.08383 -439.08383 -1.8906861e-08 -2.1573083e-08 -3.4866779e-08 -2.8071935e-10 -439.08383 0 Loop time of 0.365015 on 1 procs for 817 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 = -439.080630674 -439.083825612 -439.083825612 Force two-norm initial, final = 1.10656 8.70336e-11 Force max component initial, final = 0.858334 4.29501e-11 Final line search alpha, max atom move = 1 4.29501e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27326 | 0.27326 | 0.27326 | 0.0 | 74.86 Neigh | 0.033011 | 0.033011 | 0.033011 | 0.0 | 9.04 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 4.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.18 Other | | 0.04286 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1963673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963673 -439.14472 -439.14472 -624.70833 -439.15735 -895.52546 -539.44218 -439.14472 0 1963700 -439.14825 -439.14825 -299.61492 -412.84639 -193.58043 -292.41793 -439.14825 0 1963800 -439.14872 -439.14872 -2.6194615 14.255487 -4.4202809 -17.69359 -439.14872 0 1963900 -439.14874 -439.14874 -0.34837777 0.33547032 -1.8028629 0.42225928 -439.14874 0 1964000 -439.14874 -439.14874 -0.013611257 -1.4469886 1.1258137 0.28034108 -439.14874 0 1964100 -439.14874 -439.14874 -0.23367481 -0.21412001 -0.37209791 -0.1148065 -439.14874 0 1964200 -439.14874 -439.14874 -0.20550204 -0.33813416 -0.19646433 -0.081907638 -439.14874 0 1964300 -439.14874 -439.14874 -0.10446881 -0.13881903 -0.15547696 -0.019110443 -439.14874 0 1964317 -439.14874 -439.14874 0.054946252 0.070422446 0.092428097 0.0019882131 -439.14874 0 Loop time of 0.314157 on 1 procs for 644 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 = -439.144723306 -439.148740674 -439.148740674 Force two-norm initial, final = 1.4111 0.000153999 Force max component initial, final = 1.10273 0.000113821 Final line search alpha, max atom move = 1 0.000113821 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22574 | 0.22574 | 0.22574 | 0.0 | 71.86 Neigh | 0.039137 | 0.039137 | 0.039137 | 0.0 | 12.46 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 4.25 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.17 Other | | 0.03527 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1964317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964317 -439.21007 -439.21007 -630.34317 -426.64138 -920.53739 -543.85073 -439.21007 0 1964400 -439.2137 -439.2137 -55.534085 3.4950557 -41.716406 -128.3809 -439.2137 0 1964500 -439.21373 -439.21373 0.072791295 -3.0210313 0.56668933 2.6727159 -439.21373 0 1964600 -439.21373 -439.21373 0.71913617 0.87770339 0.45297214 0.82673297 -439.21373 0 1964700 -439.21373 -439.21373 0.15658664 0.4129068 -0.065893213 0.12274635 -439.21373 0 1964800 -439.21373 -439.21373 0.15194746 0.24085854 0.12455079 0.090433054 -439.21373 0 1964900 -439.21373 -439.21373 0.15860442 0.15236135 0.10802142 0.2154305 -439.21373 0 1964976 -439.21373 -439.21373 0.029895099 0.02427795 0.043810759 0.021596588 -439.21373 0 Loop time of 0.302746 on 1 procs for 659 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 = -439.210069588 -439.213732453 -439.213732453 Force two-norm initial, final = 1.43179 6.83199e-05 Force max component initial, final = 1.13304 5.39318e-05 Final line search alpha, max atom move = 1 5.39318e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2286 | 0.2286 | 0.2286 | 0.0 | 75.51 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 9.42 Comm | 0.012084 | 0.012084 | 0.012084 | 0.0 | 3.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.17 Other | | 0.03291 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 126 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 : 1964976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964976 -439.26747 -439.26747 -523.88809 -310.02048 -802.32095 -459.32284 -439.26747 0 1965000 -439.26975 -439.26975 46.158447 56.652536 -55.689977 137.51278 -439.26975 0 1965100 -439.26997 -439.26997 -7.270261 -13.919894 -1.8622788 -6.0286101 -439.26997 0 1965200 -439.26997 -439.26997 -1.1131822 -0.48498608 -1.4560947 -1.3984658 -439.26997 0 1965300 -439.26997 -439.26997 0.10815569 0.014340756 0.11655101 0.19357531 -439.26997 0 1965400 -439.26997 -439.26997 -0.17828455 -0.077121643 -0.18194123 -0.27579076 -439.26997 0 1965500 -439.26997 -439.26997 -0.022693351 -0.03018546 -0.03462537 -0.003269223 -439.26997 0 1965600 -439.26997 -439.26997 -0.0061093707 0.014629768 -0.020090237 -0.012867643 -439.26997 0 1965700 -439.26997 -439.26997 -0.074791094 -0.073325232 -0.080212721 -0.070835329 -439.26997 0 1965800 -439.26997 -439.26997 -0.00031605793 -0.00051148018 -0.00073629572 0.00029960212 -439.26997 0 1965900 -439.26997 -439.26997 -0.00010251684 -8.4495197e-05 -0.00017127783 -5.177749e-05 -439.26997 0 1966000 -439.26997 -439.26997 -4.2311603e-07 3.6013084e-06 1.3024586e-06 -6.1731151e-06 -439.26997 0 1966100 -439.26997 -439.26997 6.5210344e-08 -1.8238259e-08 6.7443404e-08 1.4642589e-07 -439.26997 0 1966200 -439.26997 -439.26997 -1.0018418e-08 -7.2096186e-10 -2.5544047e-08 -3.7902451e-09 -439.26997 0 1966294 -439.26997 -439.26997 -1.274285e-09 -2.7527281e-09 -1.4156579e-09 3.4553104e-10 -439.26997 0 Loop time of 0.642606 on 1 procs for 1318 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 = -439.267469622 -439.269973252 -439.269973252 Force two-norm initial, final = 1.21256 4.04933e-12 Force max component initial, final = 0.987143 3.38537e-12 Final line search alpha, max atom move = 1 3.38537e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51331 | 0.51331 | 0.51331 | 0.0 | 79.88 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 4.00 Comm | 0.024157 | 0.024157 | 0.024157 | 0.0 | 3.76 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.20 Other | | 0.07795 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1966294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966294 -439.3112 -439.3112 -390.24799 -180.6264 -646.30151 -343.81606 -439.3112 0 1966300 -439.31218 -439.31218 -577.9388 -458.66671 -455.64397 -819.50573 -439.31218 0 1966400 -439.31266 -439.31266 -5.8131778 -0.91243123 -7.5609962 -8.966106 -439.31266 0 1966500 -439.31266 -439.31266 2.537769 3.1412014 1.9862803 2.4858253 -439.31266 0 1966600 -439.31266 -439.31266 0.29278802 0.17829237 -0.36800427 1.068076 -439.31266 0 1966700 -439.31266 -439.31266 0.019897949 -0.013668781 -0.0094260288 0.082788657 -439.31266 0 1966800 -439.31266 -439.31266 -0.088967143 0.025327904 -0.056122842 -0.23610649 -439.31266 0 1966900 -439.31266 -439.31266 -0.029350554 -0.004877728 -0.055159498 -0.028014436 -439.31266 0 1967000 -439.31266 -439.31266 -6.8585477e-05 0.00067954383 0.00054768329 -0.0014329835 -439.31266 0 1967100 -439.31266 -439.31266 -1.7157648e-06 -8.4922577e-07 -1.2086274e-06 -3.0894414e-06 -439.31266 0 1967200 -439.31266 -439.31266 1.2692399e-08 2.2804325e-08 3.1094365e-08 -1.5821493e-08 -439.31266 0 1967300 -439.31266 -439.31266 1.2371738e-09 2.7492099e-10 5.3850359e-09 -1.9484356e-09 -439.31266 0 1967305 -439.31266 -439.31266 -6.3087997e-10 -3.4069409e-11 -6.7509036e-10 -1.1834801e-09 -439.31266 0 Loop time of 0.435703 on 1 procs for 1011 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 = -439.311203064 -439.312664203 -439.312664203 Force two-norm initial, final = 0.937075 2.8774e-12 Force max component initial, final = 0.794938 1.45526e-12 Final line search alpha, max atom move = 1 1.45526e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3481 | 0.3481 | 0.3481 | 0.0 | 79.89 Neigh | 0.019725 | 0.019725 | 0.019725 | 0.0 | 4.53 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 3.74 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.04 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.19 Other | | 0.05056 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1967305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967305 -439.33854 -439.33854 -238.78842 -43.008269 -466.74795 -206.60903 -439.33854 0 1967400 -439.33916 -439.33916 -22.654624 -18.926294 -26.572461 -22.465115 -439.33916 0 1967500 -439.33916 -439.33916 0.61175699 1.3364198 -1.3752334 1.8740846 -439.33916 0 1967600 -439.33916 -439.33916 -0.25006154 -0.32014296 -0.16760177 -0.26243988 -439.33916 0 1967700 -439.33916 -439.33916 -1.2535328e-06 -3.1604094e-05 1.5862843e-05 1.1980652e-05 -439.33916 0 1967800 -439.33916 -439.33916 -2.5810265e-08 -1.417587e-09 -4.864301e-08 -2.7370197e-08 -439.33916 0 1967832 -439.33916 -439.33916 -5.1169061e-09 -7.4108355e-09 5.8558498e-09 -1.3795733e-08 -439.33916 0 Loop time of 0.253211 on 1 procs for 527 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 = -439.338539771 -439.339163079 -439.339163079 Force two-norm initial, final = 0.635538 2.67584e-11 Force max component initial, final = 0.573962 1.69618e-11 Final line search alpha, max atom move = 1 1.69618e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19833 | 0.19833 | 0.19833 | 0.0 | 78.33 Neigh | 0.014256 | 0.014256 | 0.014256 | 0.0 | 5.63 Comm | 0.0097952 | 0.0097952 | 0.0097952 | 0.0 | 3.87 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.18 Other | | 0.03029 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1967832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967832 -439.34893 -439.34893 -84.068225 109.68924 -290.78411 -71.109805 -439.34893 0 1967900 -439.34909 -439.34909 -0.90463742 -0.87598498 -1.091631 -0.7462963 -439.34909 0 1968000 -439.34909 -439.34909 1.3315978 0.2834747 2.2184939 1.4928247 -439.34909 0 1968100 -439.34909 -439.34909 0.27515253 -0.15530491 0.51289884 0.46786367 -439.34909 0 1968200 -439.34909 -439.34909 0.060076781 0.12349395 0.0036842293 0.053052161 -439.34909 0 1968300 -439.34909 -439.34909 0.032335452 0.017759249 0.045438194 0.033808912 -439.34909 0 1968400 -439.34909 -439.34909 0.0055435965 0.0072326958 0.0092796233 0.00011847041 -439.34909 0 1968500 -439.34909 -439.34909 0.00407806 0.0027427421 -0.0028773278 0.012368766 -439.34909 0 1968600 -439.34909 -439.34909 1.8732867e-06 -2.8193407e-05 -0.00015197595 0.00018578922 -439.34909 0 1968700 -439.34909 -439.34909 3.2079094e-08 5.6653308e-08 4.1534895e-07 -3.7576497e-07 -439.34909 0 1968800 -439.34909 -439.34909 7.7684684e-10 1.1711461e-08 -2.7691791e-09 -6.6117411e-09 -439.34909 0 1968812 -439.34909 -439.34909 -4.1770007e-09 -2.6973673e-08 2.6391163e-09 1.1803554e-08 -439.34909 0 Loop time of 0.438079 on 1 procs for 980 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 = -439.348926167 -439.349090441 -439.349090441 Force two-norm initial, final = 0.393704 4.02482e-11 Force max component initial, final = 0.35753 3.31557e-11 Final line search alpha, max atom move = 1 3.31557e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3591 | 0.3591 | 0.3591 | 0.0 | 81.97 Neigh | 0.0073314 | 0.0073314 | 0.0073314 | 0.0 | 1.67 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 3.65 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.04 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.20 Other | | 0.05461 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 1968812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968812 -439.34114 -439.34114 136.80226 415.1065 -158.91445 154.21473 -439.34114 0 1968900 -439.3417 -439.3417 4.1147127 1.0219894 8.2064282 3.1157206 -439.3417 0 1969000 -439.34171 -439.34171 0.29596988 0.54088977 -2.5884465 2.9354663 -439.34171 0 1969100 -439.34171 -439.34171 0.15903736 1.2926681 -0.23318517 -0.58237083 -439.34171 0 1969200 -439.34171 -439.34171 -0.030786966 -0.048357552 -0.016659323 -0.027344022 -439.34171 0 1969300 -439.34171 -439.34171 -0.0093800521 -0.0062096744 -0.0087316093 -0.013198872 -439.34171 0 1969400 -439.34171 -439.34171 -0.00081956598 -0.0021899214 -0.0021148002 0.0018460236 -439.34171 0 1969500 -439.34171 -439.34171 -0.0011874304 -0.00057530593 -0.00071656673 -0.0022704184 -439.34171 0 1969600 -439.34171 -439.34171 -5.0521958e-07 -1.169827e-05 9.7236986e-06 4.5891272e-07 -439.34171 0 1969683 -439.34171 -439.34171 2.5542015e-08 1.2417578e-08 8.8174473e-09 5.5391018e-08 -439.34171 0 Loop time of 0.362702 on 1 procs for 871 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 = -439.341142926 -439.341706289 -439.341706289 Force two-norm initial, final = 0.584429 8.26783e-11 Force max component initial, final = 0.510363 6.8107e-11 Final line search alpha, max atom move = 1 6.8107e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29357 | 0.29357 | 0.29357 | 0.0 | 80.94 Neigh | 0.0099876 | 0.0099876 | 0.0099876 | 0.0 | 2.75 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 3.76 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.04 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.20 Other | | 0.04463 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 1969683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969683 -439.30931 -439.30931 455.58947 888.03604 -67.602271 546.33464 -439.30931 0 1969700 -439.31227 -439.31227 -52.778946 -30.255616 -59.416959 -68.664262 -439.31227 0 1969800 -439.31246 -439.31246 -4.0129676 -6.5252578 -3.5564111 -1.9572339 -439.31246 0 1969900 -439.31247 -439.31247 -1.6890799 -2.0924417 -1.7166963 -1.2581015 -439.31247 0 1970000 -439.31247 -439.31247 0.072425614 -0.51744887 0.76486473 -0.030139019 -439.31247 0 1970048 -439.31247 -439.31247 -0.013414595 -0.036246421 0.019631554 -0.023628918 -439.31247 0 Loop time of 0.166689 on 1 procs for 365 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 = -439.309308509 -439.312472471 -439.312472471 Force two-norm initial, final = 1.30373 8.19324e-05 Force max component initial, final = 1.09189 4.45462e-05 Final line search alpha, max atom move = 1 4.45462e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12219 | 0.12219 | 0.12219 | 0.0 | 73.31 Neigh | 0.019672 | 0.019672 | 0.019672 | 0.0 | 11.80 Comm | 0.0069528 | 0.0069528 | 0.0069528 | 0.0 | 4.17 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.18 Other | | 0.01752 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 1970048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970048 -439.24967 -439.24967 798.26793 1372.617 20.630711 1001.5561 -439.24967 0 1970100 -439.25758 -439.25758 -23.347922 -39.790019 48.221652 -78.4754 -439.25758 0 1970200 -439.25772 -439.25772 -0.077245177 -0.80783748 -0.46844861 1.0445506 -439.25772 0 1970300 -439.25774 -439.25774 -1.2366916 0.38291922 -3.9746418 -0.11835216 -439.25774 0 1970400 -439.25774 -439.25774 -0.01456304 -0.033175433 -0.08125951 0.070745823 -439.25774 0 1970500 -439.25774 -439.25774 0.006809111 0.0099058276 -0.0011949534 0.011716459 -439.25774 0 1970583 -439.25774 -439.25774 -0.005165197 -0.0081412191 -0.010220294 0.0028659223 -439.25774 0 Loop time of 0.269978 on 1 procs for 535 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 = -439.24966887 -439.257739427 -439.257739427 Force two-norm initial, final = 2.12194 1.6981e-05 Force max component initial, final = 1.68807 1.25811e-05 Final line search alpha, max atom move = 1 1.25811e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19774 | 0.19774 | 0.19774 | 0.0 | 73.24 Neigh | 0.031153 | 0.031153 | 0.031153 | 0.0 | 11.54 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 4.12 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.18 Other | | 0.0294 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 137 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 : 1970583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970583 -439.16773 -439.16773 1061.9139 1721.3337 104.8786 1359.5295 -439.16773 0 1970600 -439.18059 -439.18059 -454.13703 -284.59297 -548.37877 -529.43935 -439.18059 0 1970700 -439.18142 -439.18142 -17.89892 15.242235 -58.009823 -10.929174 -439.18142 0 1970800 -439.18146 -439.18146 -23.237467 -37.37239 -7.8851754 -24.454834 -439.18146 0 1970900 -439.18147 -439.18147 -0.5383003 -0.8450962 -0.93222795 0.16242325 -439.18147 0 1971000 -439.18147 -439.18147 -2.1991833 -6.0769172 2.0731286 -2.5937613 -439.18147 0 1971100 -439.18147 -439.18147 -0.41034588 -0.56750633 -0.30526358 -0.35826772 -439.18147 0 1971200 -439.18147 -439.18147 -0.091584106 -0.090532016 -0.056963434 -0.12725687 -439.18147 0 1971300 -439.18147 -439.18147 0.0038493917 -0.0038538061 0.0095809913 0.00582099 -439.18147 0 1971400 -439.18147 -439.18147 1.0339263e-06 2.1611903e-05 -5.5800136e-05 3.7290011e-05 -439.18147 0 1971441 -439.18147 -439.18147 -8.8251915e-08 3.296135e-07 -7.1631045e-07 1.2194121e-07 -439.18147 0 Loop time of 0.408134 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 = -439.167726043 -439.181468059 -439.181468059 Force two-norm initial, final = 2.74403 7.10197e-09 Force max component initial, final = 2.11775 1.88061e-09 Final line search alpha, max atom move = 1 1.88061e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30836 | 0.30836 | 0.30836 | 0.0 | 75.55 Neigh | 0.038569 | 0.038569 | 0.038569 | 0.0 | 9.45 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.04 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.19 Other | | 0.04415 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1971441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971441 -439.07762 -439.07762 1012.8163 1495.107 134.02567 1409.3163 -439.07762 0 1971500 -439.09128 -439.09128 36.905607 71.025836 -3.2225682 42.913553 -439.09128 0 1971600 -439.09166 -439.09166 -6.201252 -0.86831382 7.3489386 -25.084381 -439.09166 0 1971700 -439.09168 -439.09168 -3.7547154 -1.948062 -8.615982 -0.70010213 -439.09168 0 1971800 -439.09168 -439.09168 -1.2166117 -0.66023239 -1.1881323 -1.8014704 -439.09168 0 1971900 -439.09168 -439.09168 0.51865277 0.72360244 0.61059035 0.22176552 -439.09168 0 1972000 -439.09168 -439.09168 0.11968281 0.29465483 0.33745713 -0.27306354 -439.09168 0 1972100 -439.09168 -439.09168 0.075334695 0.11333492 0.073202887 0.03946628 -439.09168 0 1972200 -439.09168 -439.09168 -0.11707516 -0.19857982 -0.22680638 0.074160714 -439.09168 0 1972287 -439.09168 -439.09168 0.059676887 0.040727906 0.1037059 0.034596855 -439.09168 0 Loop time of 0.431373 on 1 procs for 846 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 = -439.077624603 -439.091681639 -439.091681639 Force two-norm initial, final = 2.57995 0.000171585 Force max component initial, final = 1.84046 0.000127799 Final line search alpha, max atom move = 1 0.000127799 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32275 | 0.32275 | 0.32275 | 0.0 | 74.82 Neigh | 0.042363 | 0.042363 | 0.042363 | 0.0 | 9.82 Comm | 0.017307 | 0.017307 | 0.017307 | 0.0 | 4.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.17 Other | | 0.04807 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 180 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 : 1972287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972287 -438.97785 -438.97785 426.15593 239.14566 80.961031 958.3611 -438.97785 0 1972300 -438.9839 -438.9839 33.656333 38.752306 124.29635 -62.079653 -438.9839 0 1972400 -438.9851 -438.9851 -47.61276 -36.717987 -64.20118 -41.919114 -438.9851 0 1972500 -438.98514 -438.98514 -1.5821363 -1.4791276 -2.1804 -1.0868813 -438.98514 0 1972600 -438.98515 -438.98515 -3.0244352 2.7128111 -8.4446189 -3.3414978 -438.98515 0 1972700 -438.98516 -438.98516 -0.47481018 -0.51948711 -0.47271008 -0.43223335 -438.98516 0 1972800 -438.98516 -438.98516 0.13318589 0.051319473 0.13044257 0.21779563 -438.98516 0 1972900 -438.98516 -438.98516 0.062473188 0.073463841 0.07219496 0.041760763 -438.98516 0 1973000 -438.98516 -438.98516 -0.026714085 0.00066967657 0.028007019 -0.10881895 -438.98516 0 1973100 -438.98516 -438.98516 -0.018662011 -0.013831787 -0.020320463 -0.021833782 -438.98516 0 1973200 -438.98516 -438.98516 1.9963491e-06 1.6851056e-05 -5.613756e-05 4.5275551e-05 -438.98516 0 1973300 -438.98516 -438.98516 -4.5665871e-09 4.6251971e-09 -2.3314691e-08 4.9897326e-09 -438.98516 0 1973400 -438.98516 -438.98516 2.1424502e-09 2.0551476e-09 2.8794613e-09 1.4927418e-09 -438.98516 0 1973500 -438.98516 -438.98516 2.3797061e-10 -4.377607e-09 -2.6976448e-09 7.7891636e-09 -438.98516 0 1973600 -438.98516 -438.98516 -3.4620504e-09 -3.109008e-09 -1.36309e-09 -5.9140533e-09 -438.98516 0 1973605 -438.98516 -438.98516 4.1700247e-10 -8.7356013e-11 8.9525738e-10 4.4310603e-10 -438.98516 0 Loop time of 0.652074 on 1 procs for 1318 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 = -438.977849079 -438.9851628 -438.9851628 Force two-norm initial, final = 1.26819 1.59962e-12 Force max component initial, final = 1.18042 1.10304e-12 Final line search alpha, max atom move = 1 1.10304e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49234 | 0.49234 | 0.49234 | 0.0 | 75.50 Neigh | 0.059715 | 0.059715 | 0.059715 | 0.0 | 9.16 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 3.97 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.04 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.18 Other | | 0.07269 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 Neighbor list builds = 244 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973605 -438.86051 -438.86051 -209.10032 -1076.3356 -11.095627 460.13025 -438.86051 0 1973700 -438.8625 -438.8625 -0.87874785 -3.2095456 -0.61606493 1.1893669 -438.8625 0 1973800 -438.86252 -438.86252 6.538911 6.5781476 4.5247038 8.5138814 -438.86252 0 1973900 -438.86252 -438.86252 -1.2678326 -1.4859655 -0.44630458 -1.8712277 -438.86252 0 1974000 -438.86252 -438.86252 0.063510015 0.041279107 -0.022959667 0.17221061 -438.86252 0 1974100 -438.86252 -438.86252 0.05732265 0.071503585 0.014677162 0.085787204 -438.86252 0 1974200 -438.86252 -438.86252 0.012288621 -0.00065410525 0.0086252397 0.02889473 -438.86252 0 1974300 -438.86252 -438.86252 0.0073022965 -0.0082574786 0.030942402 -0.00077803352 -438.86252 0 1974400 -438.86252 -438.86252 0.0002224245 0.00075337467 -0.00061146411 0.00052536294 -438.86252 0 1974489 -438.86252 -438.86252 -1.2184996e-06 -1.2299682e-06 -1.3007555e-06 -1.1247752e-06 -438.86252 0 Loop time of 0.423616 on 1 procs for 884 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 = -438.860507224 -438.862523917 -438.862523917 Force two-norm initial, final = 1.44822 3.15344e-09 Force max component initial, final = 1.32608 1.60172e-09 Final line search alpha, max atom move = 1 1.60172e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32858 | 0.32858 | 0.32858 | 0.0 | 77.57 Neigh | 0.028686 | 0.028686 | 0.028686 | 0.0 | 6.77 Comm | 0.016665 | 0.016665 | 0.016665 | 0.0 | 3.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.04 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.17 Other | | 0.0488 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8498 Ave neighs/atom = 73.2586 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 : 1974489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974489 -438.73623 -438.73623 -300.98946 -1315.9504 -39.865898 452.84789 -438.73623 0 1974500 -438.73806 -438.73806 -3.4071204 -3.6932146 -35.660914 29.132768 -438.73806 0 1974600 -438.7383 -438.7383 -9.5043143 -12.930249 -14.575856 -1.0068375 -438.7383 0 1974700 -438.73831 -438.73831 6.7005655 9.9214875 5.6702463 4.5099625 -438.73831 0 1974800 -438.73831 -438.73831 -0.042010103 0.12941393 -0.28646078 0.031016535 -438.73831 0 1974900 -438.73831 -438.73831 0.093441924 0.087706281 0.097198537 0.095420953 -438.73831 0 1975000 -438.73831 -438.73831 0.0104522 0.0035071234 0.020225437 0.0076240389 -438.73831 0 1975100 -438.73831 -438.73831 0.0060223569 0.0035759556 0.0089016817 0.0055894333 -438.73831 0 Loop time of 0.352672 on 1 procs for 611 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 = -438.736227641 -438.738312967 -438.738312967 Force two-norm initial, final = 1.71921 1.55947e-05 Force max component initial, final = 1.62106 1.09584e-05 Final line search alpha, max atom move = 1 1.09584e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26744 | 0.26744 | 0.26744 | 0.0 | 75.83 Neigh | 0.036281 | 0.036281 | 0.036281 | 0.0 | 10.29 Comm | 0.013208 | 0.013208 | 0.013208 | 0.0 | 3.75 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.16 Other | | 0.03503 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8507 ave 8507 max 8507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8507 Ave neighs/atom = 73.3362 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 : 1975100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975100 -438.62233 -438.62233 -73.664988 -923.08383 2.4510236 699.63784 -438.62233 0 1975200 -438.62516 -438.62516 3.4077162 -12.509275 4.9178564 17.814567 -438.62516 0 1975300 -438.62521 -438.62521 -0.86471265 -3.6426288 -0.47067886 1.5191697 -438.62521 0 1975400 -438.62521 -438.62521 3.7332652 3.7876404 0.77512978 6.6370253 -438.62521 0 1975500 -438.62521 -438.62521 0.17827941 0.080422601 0.38977876 0.064636883 -438.62521 0 1975600 -438.62521 -438.62521 -0.02679927 -0.039326089 -0.062141479 0.021069757 -438.62521 0 1975700 -438.62521 -438.62521 -0.00082689033 0.0047193511 -0.033963134 0.026763112 -438.62521 0 1975800 -438.62521 -438.62521 -0.0024320408 0.010671095 -0.0017132479 -0.01625397 -438.62521 0 1975880 -438.62521 -438.62521 -0.0007648946 -0.0012347856 -0.00045819359 -0.00060170464 -438.62521 0 Loop time of 0.392585 on 1 procs for 780 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 = -438.622325942 -438.625210714 -438.625210714 Force two-norm initial, final = 1.43916 2.53192e-06 Force max component initial, final = 1.13689 1.52214e-06 Final line search alpha, max atom move = 1 1.52214e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29354 | 0.29354 | 0.29354 | 0.0 | 74.77 Neigh | 0.038175 | 0.038175 | 0.038175 | 0.0 | 9.72 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 4.03 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.19 Other | | 0.04417 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8531 Ave neighs/atom = 73.5431 Neighbor list builds = 130 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 : 1975880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975880 -438.52584 -438.52584 110.18098 -572.36761 43.88825 859.02231 -438.52584 0 1975900 -438.52895 -438.52895 0.97911102 -4.1833292 -8.1708306 15.291493 -438.52895 0 1976000 -438.52944 -438.52944 -4.4070566 -4.2764191 -2.8457742 -6.0989765 -438.52944 0 1976100 -438.52947 -438.52947 -0.17857569 -0.24119013 -0.36609367 0.071556749 -438.52947 0 1976200 -438.52947 -438.52947 -0.0045348396 0.12177516 -0.13050914 -0.00487054 -438.52947 0 1976300 -438.52947 -438.52947 -0.088483599 -0.24657611 -0.011018591 -0.0078561013 -438.52947 0 1976400 -438.52947 -438.52947 -0.00049933667 -0.00085288257 0.00055868055 -0.001203808 -438.52947 0 1976500 -438.52947 -438.52947 -0.00021845769 -0.00035245574 -0.00030748978 4.5724577e-06 -438.52947 0 1976600 -438.52947 -438.52947 3.9313949e-06 0.00022794879 -0.00016817526 -4.7979342e-05 -438.52947 0 1976667 -438.52947 -438.52947 6.8930983e-07 1.8811938e-07 1.3053635e-06 5.7444661e-07 -438.52947 0 Loop time of 0.429667 on 1 procs for 787 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 = -438.525841854 -438.529472564 -438.529472564 Force two-norm initial, final = 1.29422 2.88745e-09 Force max component initial, final = 1.05796 1.60749e-09 Final line search alpha, max atom move = 1 1.60749e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3214 | 0.3214 | 0.3214 | 0.0 | 74.80 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 9.84 Comm | 0.017083 | 0.017083 | 0.017083 | 0.0 | 3.98 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.18 Other | | 0.04801 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8531 Ave neighs/atom = 73.5431 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 : 1976667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976667 -438.45115 -438.45115 201.23214 -347.32463 68.995721 882.02532 -438.45115 0 1976700 -438.45438 -438.45438 4.0450065 -11.798124 -11.388276 35.321419 -438.45438 0 1976800 -438.45472 -438.45472 3.8597808 5.1829829 3.79359 2.6027697 -438.45472 0 1976900 -438.45475 -438.45475 -0.97758807 0.22640481 -2.1917758 -0.96739322 -438.45475 0 1977000 -438.45475 -438.45475 -0.41844914 -0.22305522 -0.6742525 -0.35803971 -438.45475 0 1977100 -438.45475 -438.45475 0.026963685 -0.13674691 0.29807829 -0.080440324 -438.45475 0 1977200 -438.45475 -438.45475 0.0055567171 -0.039610634 0.067766439 -0.011485654 -438.45475 0 1977300 -438.45475 -438.45475 0.011304137 0.0045129384 0.018629929 0.010769542 -438.45475 0 1977400 -438.45475 -438.45475 -0.0046807259 -0.0052442822 -0.0036132878 -0.0051846076 -438.45475 0 1977500 -438.45475 -438.45475 -1.1463978e-05 0.00026011671 -6.6617246e-05 -0.00022789139 -438.45475 0 1977600 -438.45475 -438.45475 -3.6371465e-08 -4.4988996e-07 1.9749691e-07 1.4327866e-07 -438.45475 0 1977700 -438.45475 -438.45475 -5.0428776e-09 1.2543427e-08 -1.0605326e-08 -1.7066733e-08 -438.45475 0 1977757 -438.45475 -438.45475 6.6475429e-09 -5.6122165e-09 8.8580068e-09 1.6696838e-08 -438.45475 0 Loop time of 0.568104 on 1 procs for 1090 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 = -438.451151862 -438.454754991 -438.454754991 Force two-norm initial, final = 1.19638 2.44237e-11 Force max component initial, final = 1.08639 2.05597e-11 Final line search alpha, max atom move = 1 2.05597e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44664 | 0.44664 | 0.44664 | 0.0 | 78.62 Neigh | 0.035255 | 0.035255 | 0.035255 | 0.0 | 6.21 Comm | 0.024445 | 0.024445 | 0.024445 | 0.0 | 4.30 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.04 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.18 Other | | 0.06051 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1977757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977757 -438.39708 -438.39708 226.04728 -208.61375 75.962526 810.79306 -438.39708 0 1977800 -438.39981 -438.39981 10.473061 -71.73738 65.283316 37.873246 -438.39981 0 1977900 -438.39999 -438.39999 -5.8729363 -10.894324 5.7825086 -12.506993 -438.39999 0 1978000 -438.40002 -438.40002 -0.47974009 -0.58313395 -0.25715469 -0.59893163 -438.40002 0 1978100 -438.40002 -438.40002 0.098260766 -0.41831496 -1.6471222 2.3602194 -438.40002 0 1978200 -438.40002 -438.40002 -0.012760026 -0.016203806 -0.010309601 -0.011766672 -438.40002 0 1978300 -438.40002 -438.40002 -0.0025864665 -0.0027533638 -0.0074425426 0.0024365069 -438.40002 0 1978400 -438.40002 -438.40002 -0.00091209212 -0.00030997572 -0.0024252798 -1.0207929e-06 -438.40002 0 1978500 -438.40002 -438.40002 -0.00073030898 -0.00064991552 -0.00090588166 -0.00063512975 -438.40002 0 1978600 -438.40002 -438.40002 2.5797567e-07 2.9402211e-07 4.1182631e-07 6.8078586e-08 -438.40002 0 1978644 -438.40002 -438.40002 6.397895e-08 4.8641541e-07 -2.1847283e-07 -7.6005737e-08 -438.40002 0 Loop time of 0.464233 on 1 procs for 887 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 = -438.397077709 -438.400016461 -438.400016461 Force two-norm initial, final = 1.06065 6.70864e-10 Force max component initial, final = 0.998796 5.99459e-10 Final line search alpha, max atom move = 1 5.99459e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34668 | 0.34668 | 0.34668 | 0.0 | 74.68 Neigh | 0.047439 | 0.047439 | 0.047439 | 0.0 | 10.22 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 4.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.17 Other | | 0.05057 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 179 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 : 1978644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978644 -438.35978 -438.35978 223.54304 -99.641433 73.074413 697.19615 -438.35978 0 1978700 -438.3618 -438.3618 -68.355747 -93.300753 -71.276053 -40.490435 -438.3618 0 1978800 -438.36188 -438.36188 1.3149493 -0.033622281 -0.17205532 4.1505254 -438.36188 0 1978900 -438.36189 -438.36189 -0.045588542 0.5704775 -0.52082718 -0.18641594 -438.36189 0 1979000 -438.36189 -438.36189 -0.0017651685 0.027174052 0.027537552 -0.06000711 -438.36189 0 1979100 -438.36189 -438.36189 -0.0069553693 -0.015515964 0.0041945882 -0.0095447326 -438.36189 0 1979200 -438.36189 -438.36189 -0.0026576989 -0.0025516804 -0.0043454034 -0.001076013 -438.36189 0 1979300 -438.36189 -438.36189 -0.00037562029 -0.00036832455 -0.00036529845 -0.00039323787 -438.36189 0 1979400 -438.36189 -438.36189 -8.0158063e-05 -0.00010622174 -5.741431e-05 -7.6838134e-05 -438.36189 0 1979500 -438.36189 -438.36189 -1.3671754e-09 -9.2256793e-09 -9.3668356e-08 9.8792509e-08 -438.36189 0 1979501 -438.36189 -438.36189 2.0047089e-07 3.2553699e-07 1.2467585e-07 1.5119982e-07 -438.36189 0 Loop time of 0.677093 on 1 procs for 857 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 = -438.359780306 -438.36189099 -438.36189099 Force two-norm initial, final = 0.894693 4.69941e-10 Force max component initial, final = 0.858989 4.01207e-10 Final line search alpha, max atom move = 1 4.01207e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54265 | 0.54265 | 0.54265 | 0.0 | 80.14 Neigh | 0.038077 | 0.038077 | 0.038077 | 0.0 | 5.62 Comm | 0.029672 | 0.029672 | 0.029672 | 0.0 | 4.38 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.11 Other | | 0.06578 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1979501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979501 -438.33516 -438.33516 209.57214 -11.572202 68.654345 571.63428 -438.33516 0 1979600 -438.33654 -438.33654 -8.231469 -18.01179 1.6454044 -8.3280212 -438.33654 0 1979700 -438.33657 -438.33657 6.9221182 3.0553639 10.82787 6.8831207 -438.33657 0 1979800 -438.33657 -438.33657 0.41412396 0.072533926 1.022321 0.14751695 -438.33657 0 1979900 -438.33657 -438.33657 -0.22388441 -0.45401124 -0.25857301 0.040931008 -438.33657 0 1980000 -438.33657 -438.33657 -0.045913291 -0.032212117 0.033779905 -0.13930766 -438.33657 0 1980100 -438.33657 -438.33657 -0.0077248549 0.0049409425 -0.0049569028 -0.023158604 -438.33657 0 1980200 -438.33657 -438.33657 -0.0086556386 0.0056627469 -0.018099172 -0.01353049 -438.33657 0 1980300 -438.33657 -438.33657 -2.2706153e-05 -2.3072747e-05 -2.217527e-05 -2.287044e-05 -438.33657 0 1980400 -438.33657 -438.33657 4.4992516e-07 1.1764464e-06 -3.8454192e-07 5.5787104e-07 -438.33657 0 1980439 -438.33657 -438.33657 2.2954626e-08 2.2783656e-08 2.3955056e-08 2.2125167e-08 -438.33657 0 Loop time of 0.41746 on 1 procs for 938 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 = -438.335163661 -438.336572645 -438.336572645 Force two-norm initial, final = 0.728492 5.16878e-11 Force max component initial, final = 0.704389 2.95215e-11 Final line search alpha, max atom move = 1 2.95215e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32884 | 0.32884 | 0.32884 | 0.0 | 78.77 Neigh | 0.024166 | 0.024166 | 0.024166 | 0.0 | 5.79 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 3.84 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.18 Other | | 0.04753 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 102 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 : 1980439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980439 -438.32018 -438.32018 162.28026 26.619317 53.784893 406.43658 -438.32018 0 1980500 -438.32091 -438.32091 -8.3686737 -7.0723181 -8.8529799 -9.1807229 -438.32091 0 1980600 -438.32093 -438.32093 -2.3673427 -10.562306 -1.9596513 5.419929 -438.32093 0 1980700 -438.32094 -438.32094 1.1733371 1.3559033 1.4775741 0.68653395 -438.32094 0 1980800 -438.32094 -438.32094 -0.16649903 -0.25685463 -0.20154639 -0.041096078 -438.32094 0 1980900 -438.32094 -438.32094 -0.0011696325 0.0051035434 -0.0097921681 0.0011797271 -438.32094 0 1981000 -438.32094 -438.32094 5.0204634e-05 0.00022609077 0.00029933919 -0.00037481606 -438.32094 0 1981100 -438.32094 -438.32094 -1.4911648e-06 -1.8291698e-06 -1.2152183e-06 -1.4291063e-06 -438.32094 0 1981200 -438.32094 -438.32094 1.3692122e-07 8.0952271e-08 1.2963113e-07 2.0018026e-07 -438.32094 0 1981295 -438.32094 -438.32094 3.7393152e-10 -3.0828663e-10 -4.3206054e-10 1.8621417e-09 -438.32094 0 Loop time of 0.385732 on 1 procs for 856 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 = -438.320184641 -438.32093705 -438.32093705 Force two-norm initial, final = 0.520642 2.77976e-12 Force max component initial, final = 0.500891 2.29484e-12 Final line search alpha, max atom move = 1 2.29484e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29877 | 0.29877 | 0.29877 | 0.0 | 77.46 Neigh | 0.027329 | 0.027329 | 0.027329 | 0.0 | 7.08 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 3.93 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.18 Other | | 0.04366 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1981295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981295 -438.31325 -438.31325 82.37787 18.458428 27.460632 201.21455 -438.31325 0 1981300 -438.3133 -438.3133 48.132252 -16.588982 -79.085099 240.07084 -438.3133 0 1981400 -438.31348 -438.31348 -1.377014 -1.2549647 -1.5516961 -1.3243811 -438.31348 0 1981500 -438.31348 -438.31348 0.022050915 0.17127541 -0.096117031 -0.0090056336 -438.31348 0 1981600 -438.31348 -438.31348 -0.0028632466 -0.11087304 0.0085657062 0.093717594 -438.31348 0 1981700 -438.31348 -438.31348 1.5956224e-05 -5.0977893e-05 0.0001721568 -7.3310241e-05 -438.31348 0 1981800 -438.31348 -438.31348 5.0803499e-07 2.1686534e-05 2.0635839e-05 -4.0798268e-05 -438.31348 0 1981900 -438.31348 -438.31348 -1.3778427e-09 2.5737121e-08 -3.5993476e-08 6.1228261e-09 -438.31348 0 1982000 -438.31348 -438.31348 -9.1512089e-09 1.4955365e-08 -1.6858795e-08 -2.5550197e-08 -438.31348 0 1982070 -438.31348 -438.31348 3.6514951e-09 3.7079482e-09 1.9598326e-09 5.2867046e-09 -438.31348 0 Loop time of 0.351071 on 1 procs for 775 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 = -438.313246475 -438.313480889 -438.313480889 Force two-norm initial, final = 0.260246 8.78808e-12 Force max component initial, final = 0.248 6.51589e-12 Final line search alpha, max atom move = 1 6.51589e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27836 | 0.27836 | 0.27836 | 0.0 | 79.29 Neigh | 0.015331 | 0.015331 | 0.015331 | 0.0 | 4.37 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.97 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.05 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.20 Other | | 0.04257 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 60 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 : 1982070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982070 -438.31392 -438.31392 -5.2539144 -1.2049252 -1.8597245 -12.697094 -438.31392 0 1982100 -438.31397 -438.31397 1.7946726 -0.22949719 0.70966173 4.9038533 -438.31397 0 1982200 -438.31397 -438.31397 -0.89284958 -0.79299723 -4.160407 2.2748555 -438.31397 0 1982300 -438.31398 -438.31398 -0.43636696 -0.54134406 -0.70901254 -0.058744269 -438.31398 0 1982400 -438.31398 -438.31398 -0.12626513 0.018646391 -0.21089544 -0.18654633 -438.31398 0 1982500 -438.31398 -438.31398 0.064405455 0.058280146 0.037340356 0.097595864 -438.31398 0 1982600 -438.31398 -438.31398 0.0053538219 -0.0089261526 0.0019964783 0.02299114 -438.31398 0 1982674 -438.31398 -438.31398 0.0044498581 0.0087581025 -0.0015176324 0.0061091041 -438.31398 0 Loop time of 0.281204 on 1 procs for 604 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 = -438.313915509 -438.31397629 -438.31397629 Force two-norm initial, final = 0.0375751 1.73434e-05 Force max component initial, final = 0.0156502 1.0795e-05 Final line search alpha, max atom move = 1 1.0795e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22399 | 0.22399 | 0.22399 | 0.0 | 79.65 Neigh | 0.011913 | 0.011913 | 0.011913 | 0.0 | 4.24 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.84 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.19 Other | | 0.03385 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1982674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982674 -438.32215 -438.32215 -91.752363 -21.328937 -30.919219 -223.00893 -438.32215 0 1982700 -438.3224 -438.3224 -0.98891445 2.2043773 -9.7106397 4.539519 -438.3224 0 1982800 -438.32243 -438.32243 -0.7671007 -1.179475 -1.5576434 0.43581637 -438.32243 0 1982900 -438.32243 -438.32243 0.29222409 -0.59872091 1.5047749 -0.029381726 -438.32243 0 1983000 -438.32243 -438.32243 1.2451231 0.13748535 2.6406956 0.9571885 -438.32243 0 1983100 -438.32243 -438.32243 0.13271363 0.51345024 0.12119331 -0.23650267 -438.32243 0 1983200 -438.32243 -438.32243 -0.063772374 -0.028621595 -0.0665629 -0.096132627 -438.32243 0 1983300 -438.32243 -438.32243 0.0025702419 0.0025290324 0.0023435819 0.0028381115 -438.32243 0 1983400 -438.32243 -438.32243 2.1308271e-06 -2.4060598e-05 2.7007789e-05 3.4452905e-06 -438.32243 0 1983500 -438.32243 -438.32243 5.9862037e-08 2.1523968e-07 -2.9491088e-10 -3.535866e-08 -438.32243 0 1983518 -438.32243 -438.32243 2.5349614e-07 2.5721701e-07 2.1335567e-07 2.8991575e-07 -438.32243 0 Loop time of 0.375946 on 1 procs for 844 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 = -438.322151846 -438.322430262 -438.322430262 Force two-norm initial, final = 0.287949 5.46123e-10 Force max component initial, final = 0.274875 3.57346e-10 Final line search alpha, max atom move = 1 3.57346e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29574 | 0.29574 | 0.29574 | 0.0 | 78.67 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 5.74 Comm | 0.014615 | 0.014615 | 0.014615 | 0.0 | 3.89 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.19 Other | | 0.04317 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 96 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 : 1983518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983518 -438.33836 -438.33836 -161.63663 -21.346999 -54.052213 -409.51067 -438.33836 0 1983600 -438.33915 -438.33915 0.94451342 0.32751473 2.92698 -0.42095451 -438.33915 0 1983700 -438.33916 -438.33916 -0.82807513 -4.3192389 1.6090356 0.22597784 -438.33916 0 1983800 -438.33916 -438.33916 -1.2335725 -1.4100882 -1.2127312 -1.0778981 -438.33916 0 1983900 -438.33916 -438.33916 -0.13394441 -0.1299518 0.008283318 -0.28016475 -438.33916 0 1984000 -438.33916 -438.33916 0.14348862 0.1963787 0.099554297 0.13453286 -438.33916 0 1984026 -438.33916 -438.33916 0.0020297018 0.035464468 -0.047542434 0.018167072 -438.33916 0 Loop time of 0.258553 on 1 procs for 508 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 = -438.338364398 -438.33915807 -438.33915807 Force two-norm initial, final = 0.523715 9.71599e-05 Force max component initial, final = 0.504723 5.85906e-05 Final line search alpha, max atom move = 1 5.85906e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19568 | 0.19568 | 0.19568 | 0.0 | 75.68 Neigh | 0.022757 | 0.022757 | 0.022757 | 0.0 | 8.80 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 4.03 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.18 Other | | 0.02914 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1984026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984026 -438.36447 -438.36447 -194.87061 28.941777 -64.790851 -548.76274 -438.36447 0 1984100 -438.36584 -438.36584 -2.3202114 -7.0625151 0.48706315 -0.38518235 -438.36584 0 1984200 -438.36587 -438.36587 9.8355651 9.562808 8.468623 11.475264 -438.36587 0 1984300 -438.36588 -438.36588 -0.29444639 -0.12401092 -0.40505205 -0.35427619 -438.36588 0 1984400 -438.36588 -438.36588 0.41461068 0.95019033 0.21965701 0.0739847 -438.36588 0 1984500 -438.36588 -438.36588 0.10312473 0.037801993 0.14481143 0.12676078 -438.36588 0 1984600 -438.36588 -438.36588 -0.02131172 -0.072160658 0.019315479 -0.011089982 -438.36588 0 1984700 -438.36588 -438.36588 -0.011350771 -0.049294836 -0.036950309 0.052192834 -438.36588 0 1984800 -438.36588 -438.36588 -0.0029710262 -0.0072367651 -0.00086378327 -0.00081253024 -438.36588 0 1984900 -438.36588 -438.36588 -0.00019710225 2.1827936e-05 -0.00078993644 0.00017680175 -438.36588 0 1985000 -438.36588 -438.36588 -0.0026538289 -0.0034053502 -0.00045011105 -0.0041060255 -438.36588 0 1985100 -438.36588 -438.36588 -0.0002552034 -0.0017945067 0.0014360282 -0.00040713171 -438.36588 0 1985200 -438.36588 -438.36588 1.8866289e-07 1.899083e-07 1.8931783e-07 1.8676255e-07 -438.36588 0 1985300 -438.36588 -438.36588 -1.3363127e-09 2.4698445e-09 -3.1103848e-09 -3.3683978e-09 -438.36588 0 1985396 -438.36588 -438.36588 9.2839637e-10 1.3658554e-09 1.3847069e-09 3.4626791e-11 -438.36588 0 Loop time of 0.60075 on 1 procs for 1370 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 = -438.364472917 -438.365876288 -438.365876288 Force two-norm initial, final = 0.699514 2.86709e-12 Force max component initial, final = 0.676283 1.7063e-12 Final line search alpha, max atom move = 1 1.7063e-12 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48068 | 0.48068 | 0.48068 | 0.0 | 80.01 Neigh | 0.026404 | 0.026404 | 0.026404 | 0.0 | 4.40 Comm | 0.022432 | 0.022432 | 0.022432 | 0.0 | 3.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.04 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.19 Other | | 0.06987 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 1985396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985396 -438.40384 -438.40384 -196.99246 125.20148 -66.29714 -649.88173 -438.40384 0 1985400 -438.40411 -438.40411 138.71384 134.13579 142.03906 139.96668 -438.40411 0 1985500 -438.40584 -438.40584 14.592336 9.1264807 14.000877 20.64965 -438.40584 0 1985600 -438.40588 -438.40588 -0.78125559 -0.33690376 -1.1838104 -0.82305266 -438.40588 0 1985700 -438.40588 -438.40588 1.3166642 0.91432473 1.6150757 1.4205923 -438.40588 0 1985800 -438.40588 -438.40588 -0.0047099835 0.00063656047 -0.02298926 0.0082227492 -438.40588 0 1985900 -438.40588 -438.40588 -0.0090417791 0.0067857828 -0.0057396453 -0.028171475 -438.40588 0 1986000 -438.40588 -438.40588 -0.0020519053 -0.00073250015 -0.003097517 -0.0023256988 -438.40588 0 1986100 -438.40588 -438.40588 -1.2200693e-05 5.0495234e-05 -0.00069294895 0.00060585164 -438.40588 0 1986200 -438.40588 -438.40588 -1.1631774e-08 -1.169132e-08 -3.9276639e-08 1.6072637e-08 -438.40588 0 1986300 -438.40588 -438.40588 1.2388297e-08 8.4458097e-09 9.5820761e-09 1.9137004e-08 -438.40588 0 1986400 -438.40588 -438.40588 -3.8992735e-09 -2.2491341e-08 -2.005105e-09 1.2798625e-08 -438.40588 0 1986411 -438.40588 -438.40588 7.7993081e-09 9.6030573e-09 1.3297812e-08 4.9705514e-10 -438.40588 0 Loop time of 0.517307 on 1 procs for 1015 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 = -438.403841861 -438.405878129 -438.405878129 Force two-norm initial, final = 0.839536 2.08097e-11 Force max component initial, final = 0.800795 1.63843e-11 Final line search alpha, max atom move = 1 1.63843e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40063 | 0.40063 | 0.40063 | 0.0 | 77.45 Neigh | 0.035073 | 0.035073 | 0.035073 | 0.0 | 6.78 Comm | 0.019995 | 0.019995 | 0.019995 | 0.0 | 3.87 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.04 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.19 Other | | 0.06045 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 132 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 : 1986411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986411 -438.46021 -438.46021 -188.75824 239.33031 -67.095429 -738.50959 -438.46021 0 1986500 -438.46291 -438.46291 -1.4962068 23.555324 7.5347746 -35.578719 -438.46291 0 1986600 -438.46298 -438.46298 2.6482876 4.2977172 1.8751347 1.7720109 -438.46298 0 1986700 -438.46298 -438.46298 -0.055662841 -0.29600021 -0.046122646 0.17513434 -438.46298 0 1986800 -438.46298 -438.46298 0.026490154 0.0082093028 0.0059200128 0.065341146 -438.46298 0 1986900 -438.46298 -438.46298 0.0020979973 0.0031424373 0.0035896597 -0.00043810525 -438.46298 0 1987000 -438.46298 -438.46298 1.8637909e-06 1.8651231e-05 -9.4170461e-05 8.1110603e-05 -438.46298 0 1987037 -438.46298 -438.46298 7.8902677e-05 8.7980403e-05 9.4931769e-05 5.379586e-05 -438.46298 0 Loop time of 0.310697 on 1 procs for 626 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 = -438.460209339 -438.462979886 -438.462979886 Force two-norm initial, final = 0.981548 1.88316e-07 Force max component initial, final = 0.909873 1.16952e-07 Final line search alpha, max atom move = 1 1.16952e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22897 | 0.22897 | 0.22897 | 0.0 | 73.70 Neigh | 0.033551 | 0.033551 | 0.033551 | 0.0 | 10.80 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 4.18 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.04 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.17 Other | | 0.03451 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 1987037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987037 -438.53707 -438.53707 -156.25782 380.86209 -59.801883 -789.83365 -438.53707 0 1987100 -438.54021 -438.54021 47.703086 22.948308 68.359594 51.801357 -438.54021 0 1987200 -438.54037 -438.54037 -14.159568 -15.773449 -21.98378 -4.7214756 -438.54037 0 1987300 -438.54039 -438.54039 -0.85698228 -1.5699217 -0.09330856 -0.90771663 -438.54039 0 1987400 -438.54039 -438.54039 -0.0066142119 -0.14486711 0.29039444 -0.16536997 -438.54039 0 1987477 -438.54039 -438.54039 0.0042217538 -0.059799272 0.10850971 -0.03604518 -438.54039 0 Loop time of 0.251498 on 1 procs for 440 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 = -438.537069378 -438.540386642 -438.540386642 Force two-norm initial, final = 1.10391 0.000159867 Force max component initial, final = 0.972958 0.000133667 Final line search alpha, max atom move = 1 0.000133667 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17505 | 0.17505 | 0.17505 | 0.0 | 69.60 Neigh | 0.037977 | 0.037977 | 0.037977 | 0.0 | 15.10 Comm | 0.010936 | 0.010936 | 0.010936 | 0.0 | 4.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.17 Other | | 0.02701 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 147 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 : 1987477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987477 -438.63542 -438.63542 -60.190326 612.29249 -35.571441 -757.29203 -438.63542 0 1987500 -438.63818 -438.63818 92.473217 95.807999 98.84003 82.771621 -438.63818 0 1987600 -438.63863 -438.63863 1.2984494 -9.4266513 -19.984276 33.306275 -438.63863 0 1987700 -438.63867 -438.63867 -1.0537374 -0.24195353 -3.1914454 0.27218681 -438.63867 0 1987800 -438.63867 -438.63867 0.10060746 -0.2390465 0.19006911 0.35079976 -438.63867 0 1987900 -438.63867 -438.63867 0.15139971 0.07942229 0.37627797 -0.0015011286 -438.63867 0 1988000 -438.63867 -438.63867 0.023950203 0.043639846 0.080425855 -0.052215093 -438.63867 0 1988100 -438.63867 -438.63867 0.046756677 -0.05794191 0.019879068 0.17833287 -438.63867 0 1988200 -438.63867 -438.63867 -0.0025308268 0.0019244827 -0.0056475844 -0.0038693787 -438.63867 0 1988239 -438.63867 -438.63867 -0.0006204505 -0.0004191731 -0.00082022489 -0.00062195352 -438.63867 0 Loop time of 0.370582 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 = -438.635418927 -438.638673849 -438.638673849 Force two-norm initial, final = 1.21711 2.35715e-06 Force max component initial, final = 0.932738 1.01038e-06 Final line search alpha, max atom move = 1 1.01038e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26368 | 0.26368 | 0.26368 | 0.0 | 71.15 Neigh | 0.048165 | 0.048165 | 0.048165 | 0.0 | 13.00 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 4.43 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.04 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.18 Other | | 0.04148 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1988239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988239 -438.75118 -438.75118 120.16647 971.53803 5.0632214 -616.10185 -438.75118 0 1988300 -438.75372 -438.75372 13.007006 -9.3503678 20.910161 27.461224 -438.75372 0 1988400 -438.75379 -438.75379 0.70537914 -0.18029956 0.717808 1.578629 -438.75379 0 1988500 -438.7538 -438.7538 -3.4497467 -3.677583 -4.3873973 -2.2842597 -438.7538 0 1988600 -438.7538 -438.7538 1.2501894 1.7157914 0.47657459 1.5582023 -438.7538 0 1988700 -438.7538 -438.7538 -0.018223025 -0.0098669147 -0.016665906 -0.028136253 -438.7538 0 1988800 -438.7538 -438.7538 1.259755e-05 -9.575553e-06 -3.820479e-05 8.5572993e-05 -438.7538 0 1988900 -438.7538 -438.7538 -8.1664517e-10 5.2785338e-09 -8.519435e-08 7.746588e-08 -438.7538 0 1989000 -438.7538 -438.7538 2.8982935e-09 1.9402987e-09 4.2767519e-09 2.4778299e-09 -438.7538 0 1989100 -438.7538 -438.7538 -2.3486518e-09 -6.9818444e-09 1.8645281e-09 -1.9286391e-09 -438.7538 0 Loop time of 0.410655 on 1 procs for 861 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 = -438.75117734 -438.753799516 -438.753799516 Force two-norm initial, final = 1.42554 9.81764e-12 Force max component initial, final = 1.19652 8.59065e-12 Final line search alpha, max atom move = 1 8.59065e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31161 | 0.31161 | 0.31161 | 0.0 | 75.88 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 8.19 Comm | 0.016887 | 0.016887 | 0.016887 | 0.0 | 4.11 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.21 Other | | 0.04756 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 73.3276 Neighbor list builds = 141 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 : 1989100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989100 -438.87731 -438.87731 317.5426 1334.2961 41.338686 -423.00698 -438.87731 0 1989200 -438.87929 -438.87929 6.7659393 8.3887801 4.1860732 7.7229646 -438.87929 0 1989300 -438.87932 -438.87932 7.8911054 5.1183417 9.9922872 8.5626872 -438.87932 0 1989400 -438.87933 -438.87933 -0.33493225 -0.83590587 0.019414126 -0.188305 -438.87933 0 1989500 -438.87933 -438.87933 -0.053416909 -0.05361768 -0.07764756 -0.028985488 -438.87933 0 1989600 -438.87933 -438.87933 0.036120062 0.034831236 0.052814557 0.020714394 -438.87933 0 1989700 -438.87933 -438.87933 0.0042183186 0.00056130934 0.0076623701 0.0044312763 -438.87933 0 1989800 -438.87933 -438.87933 0.0082056525 0.00018882563 0.024308391 0.00011974097 -438.87933 0 1989900 -438.87933 -438.87933 -0.00045944837 -0.00019084926 -0.00055029213 -0.00063720372 -438.87933 0 1990000 -438.87933 -438.87933 -2.4899663e-10 -5.1645969e-08 -1.2709137e-07 1.7799035e-07 -438.87933 0 1990100 -438.87933 -438.87933 1.4511303e-08 2.9565189e-08 -1.2928563e-08 2.6897282e-08 -438.87933 0 1990198 -438.87933 -438.87933 4.4112978e-10 1.7809887e-09 3.2377833e-09 -3.6953826e-09 -438.87933 0 Loop time of 0.569142 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 = -438.877306829 -438.879326352 -438.879326352 Force two-norm initial, final = 1.72744 7.23261e-12 Force max component initial, final = 1.64336 4.55513e-12 Final line search alpha, max atom move = 1 4.55513e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44497 | 0.44497 | 0.44497 | 0.0 | 78.18 Neigh | 0.03222 | 0.03222 | 0.03222 | 0.0 | 5.66 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 3.89 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.04 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.19 Other | | 0.06855 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 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 : 1990198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990198 -438.99934 -438.99934 132.86096 928.44633 -8.6481769 -521.21528 -438.99934 0 1990200 -439.00012 -439.00012 -73.692852 -54.38794 -185.21745 18.526837 -439.00012 0 1990300 -439.0019 -439.0019 -7.0888724 -4.7462257 -10.070028 -6.4503634 -439.0019 0 1990400 -439.00193 -439.00193 2.2560973 -1.8870658 -0.51602284 9.1713804 -439.00193 0 1990500 -439.00193 -439.00193 -0.42328483 -0.53056192 -0.040322033 -0.69897052 -439.00193 0 1990600 -439.00193 -439.00193 0.10258922 0.29689877 -0.02898404 0.03985294 -439.00193 0 1990700 -439.00193 -439.00193 0.16487767 0.029483527 0.075752201 0.38939729 -439.00193 0 1990800 -439.00193 -439.00193 0.036354427 1.6589371e-05 0.076364699 0.032681993 -439.00193 0 1990900 -439.00193 -439.00193 0.042037477 -0.00015919073 0.093405501 0.032866122 -439.00193 0 1990967 -439.00193 -439.00193 0.056604459 0.043479682 0.060629452 0.065704243 -439.00193 0 Loop time of 0.382955 on 1 procs for 769 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 = -438.999340118 -439.00193381 -439.00193381 Force two-norm initial, final = 1.31954 0.000122862 Force max component initial, final = 1.14372 8.09948e-05 Final line search alpha, max atom move = 1 8.09948e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28808 | 0.28808 | 0.28808 | 0.0 | 75.23 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 9.29 Comm | 0.015438 | 0.015438 | 0.015438 | 0.0 | 4.03 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.04 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.17 Other | | 0.04303 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8514 Ave neighs/atom = 73.3966 Neighbor list builds = 152 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 : 1990967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990967 -439.10091 -439.10091 -551.06746 -497.40162 -124.52241 -1031.2783 -439.10091 0 1991000 -439.10961 -439.10961 11.303576 24.542771 22.521027 -13.153072 -439.10961 0 1991100 -439.11024 -439.11024 -15.719423 -24.847871 -17.04762 -5.2627791 -439.11024 0 1991200 -439.11035 -439.11035 19.942256 5.7830631 17.275112 36.768594 -439.11035 0 1991300 -439.11037 -439.11037 -5.4121763 -5.002656 2.2092991 -13.443172 -439.11037 0 1991400 -439.11038 -439.11038 -1.2199265 -0.86979755 -1.1901411 -1.5998407 -439.11038 0 1991500 -439.11038 -439.11038 0.016179562 0.0088942349 0.053941098 -0.014296647 -439.11038 0 1991558 -439.11038 -439.11038 -0.052484794 -0.063111735 -0.039977414 -0.054365232 -439.11038 0 Loop time of 0.347975 on 1 procs for 591 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 = -439.100913206 -439.110376687 -439.110376687 Force two-norm initial, final = 1.45807 0.00011982 Force max component initial, final = 1.2705 7.77231e-05 Final line search alpha, max atom move = 1 7.77231e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22445 | 0.22445 | 0.22445 | 0.0 | 64.50 Neigh | 0.073081 | 0.073081 | 0.073081 | 0.0 | 21.00 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 4.68 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.16 Other | | 0.0335 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 286 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991558 -439.19095 -439.19095 -1046.4016 -1592.1258 -158.34773 -1388.7312 -439.19095 0 1991600 -439.20599 -439.20599 73.39982 60.924626 80.617355 78.657479 -439.20599 0 1991700 -439.20724 -439.20724 6.7396578 0.89591996 19.642653 -0.31959894 -439.20724 0 1991800 -439.20729 -439.20729 0.704145 0.51200104 2.6208518 -1.0204178 -439.20729 0 1991900 -439.2073 -439.2073 -2.1914619 -3.0454486 -2.0908444 -1.4380927 -439.2073 0 1992000 -439.2073 -439.2073 3.3131991 2.9519141 3.9048759 3.0828072 -439.2073 0 1992100 -439.2073 -439.2073 0.00029659808 0.0013729191 0.0010463497 -0.0015294746 -439.2073 0 1992200 -439.2073 -439.2073 -4.817855e-08 6.3493596e-05 -0.00025311815 0.00018948002 -439.2073 0 1992300 -439.2073 -439.2073 1.3347462e-06 2.7778939e-06 2.3094312e-07 9.954017e-07 -439.2073 0 1992400 -439.2073 -439.2073 4.4827121e-08 4.2624568e-08 4.6340644e-08 4.5516151e-08 -439.2073 0 1992481 -439.2073 -439.2073 1.3372796e-08 2.3800194e-08 6.6121791e-09 9.7060134e-09 -439.2073 0 Loop time of 0.458614 on 1 procs for 923 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 = -439.190947618 -439.207298697 -439.207298697 Force two-norm initial, final = 2.64639 3.29471e-11 Force max component initial, final = 1.96073 2.93154e-11 Final line search alpha, max atom move = 1 2.93154e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34147 | 0.34147 | 0.34147 | 0.0 | 74.46 Neigh | 0.046052 | 0.046052 | 0.046052 | 0.0 | 10.04 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 4.13 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.04 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.19 Other | | 0.05111 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 203 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 : 1992481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992481 -439.27871 -439.27871 -1015.778 -1652.6049 -95.592614 -1299.1365 -439.27871 0 1992500 -439.28932 -439.28932 -97.633209 -122.94632 -167.44344 -2.5098725 -439.28932 0 1992600 -439.29358 -439.29358 -4.4463522 -5.7691377 -11.209186 3.639267 -439.29358 0 1992700 -439.29372 -439.29372 -1.8947204 -2.6100265 -3.3348059 0.26067131 -439.29372 0 1992800 -439.29374 -439.29374 -3.731265 -1.66091 -2.9726639 -6.560221 -439.29374 0 1992900 -439.29374 -439.29374 -0.6760683 1.9012303 -1.8711375 -2.0582977 -439.29374 0 1993000 -439.29374 -439.29374 -1.3015522 -1.6160412 -1.6831726 -0.60544279 -439.29374 0 1993100 -439.29374 -439.29374 -0.44231322 -0.20640478 -0.79617553 -0.32435934 -439.29374 0 1993200 -439.29374 -439.29374 0.16485735 0.18612565 0.0021027294 0.30634366 -439.29374 0 1993300 -439.29374 -439.29374 -0.02436476 0.014349791 -0.069982594 -0.017461477 -439.29374 0 1993400 -439.29374 -439.29374 -0.026224619 -0.061649578 -0.028601528 0.011577248 -439.29374 0 1993500 -439.29374 -439.29374 -0.00092125185 0.00042737761 -0.0015393833 -0.0016517498 -439.29374 0 1993600 -439.29374 -439.29374 -3.3441126e-05 -2.0523021e-05 -3.445684e-05 -4.5343519e-05 -439.29374 0 1993700 -439.29374 -439.29374 -2.8952914e-09 9.3533392e-10 -1.2623646e-09 -8.3588435e-09 -439.29374 0 1993753 -439.29374 -439.29374 -2.3359827e-09 -2.1164747e-09 5.5435961e-09 -1.043507e-08 -439.29374 0 Loop time of 0.615647 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 = -439.27871285 -439.29374134 -439.29374134 Force two-norm initial, final = 2.62503 1.48425e-11 Force max component initial, final = 2.03385 1.28393e-11 Final line search alpha, max atom move = 1 1.28393e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46633 | 0.46633 | 0.46633 | 0.0 | 75.75 Neigh | 0.051974 | 0.051974 | 0.051974 | 0.0 | 8.44 Comm | 0.024601 | 0.024601 | 0.024601 | 0.0 | 4.00 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.04 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.19 Other | | 0.07129 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 204 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 : 1993753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993753 -439.34893 -439.34893 -759.46038 -1288.972 -3.862039 -985.54708 -439.34893 0 1993800 -439.3577 -439.3577 3.501771 10.670867 11.37355 -11.539104 -439.3577 0 1993900 -439.35815 -439.35815 28.361945 23.815176 21.733495 39.537163 -439.35815 0 1994000 -439.35822 -439.35822 -0.6574 -0.58800575 -0.025566605 -1.3586276 -439.35822 0 1994100 -439.35822 -439.35822 -0.095271928 -0.76941844 -0.4773896 0.96099226 -439.35822 0 1994200 -439.35822 -439.35822 -0.32911355 0.19660892 -0.64182967 -0.54211989 -439.35822 0 1994300 -439.35822 -439.35822 -0.10418128 -0.029285028 -0.13073963 -0.15251919 -439.35822 0 1994400 -439.35822 -439.35822 -0.1097564 -0.07536167 -0.10576972 -0.1481378 -439.35822 0 1994500 -439.35822 -439.35822 0.032823208 0.025856128 0.039051919 0.033561578 -439.35822 0 1994600 -439.35822 -439.35822 0.01065207 0.014557927 0.0052521065 0.012146176 -439.35822 0 1994694 -439.35822 -439.35822 0.0016353946 0.0027746229 0.0016445589 0.0004870019 -439.35822 0 Loop time of 0.461394 on 1 procs for 941 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 = -439.348927565 -439.358217021 -439.358217021 Force two-norm initial, final = 2.02401 7.56748e-06 Force max component initial, final = 1.58535 3.41383e-06 Final line search alpha, max atom move = 1 3.41383e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34672 | 0.34672 | 0.34672 | 0.0 | 75.15 Neigh | 0.040015 | 0.040015 | 0.040015 | 0.0 | 8.67 Comm | 0.018938 | 0.018938 | 0.018938 | 0.0 | 4.10 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.20 Other | | 0.05465 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 162 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 : 1994694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994694 -439.38954 -439.38954 -454.52967 -857.72571 86.446776 -592.31007 -439.38954 0 1994700 -439.39025 -439.39025 -387.56756 -537.46193 -18.047702 -607.19304 -439.39025 0 1994800 -439.39361 -439.39361 3.9849864 3.7202033 6.4081744 1.8265814 -439.39361 0 1994900 -439.39366 -439.39366 0.52279751 6.8545883 -0.7489787 -4.537217 -439.39366 0 1995000 -439.39367 -439.39367 -1.8697222 -2.0189973 -1.8850889 -1.7050803 -439.39367 0 1995100 -439.39367 -439.39367 3.0392047 0.56634499 2.5086085 6.0426607 -439.39367 0 1995200 -439.39367 -439.39367 -0.0038037206 -0.01622217 0.015210138 -0.010399129 -439.39367 0 1995300 -439.39367 -439.39367 0.010199339 0.010088164 0.010769165 0.0097406887 -439.39367 0 1995400 -439.39367 -439.39367 -1.8897185e-05 -2.0522797e-05 -1.6899574e-05 -1.9269184e-05 -439.39367 0 1995500 -439.39367 -439.39367 -5.8282434e-09 6.9792719e-08 5.4369344e-08 -1.4164679e-07 -439.39367 0 1995581 -439.39367 -439.39367 -3.0121856e-12 7.8719313e-11 -5.3517023e-10 4.4741436e-10 -439.39367 0 Loop time of 0.413804 on 1 procs for 887 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 = -439.389540731 -439.393672821 -439.393672821 Force two-norm initial, final = 1.30442 1.50077e-12 Force max component initial, final = 1.05448 6.57391e-13 Final line search alpha, max atom move = 1 6.57391e-13 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30862 | 0.30862 | 0.30862 | 0.0 | 74.58 Neigh | 0.038677 | 0.038677 | 0.038677 | 0.0 | 9.35 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 4.19 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.04 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.21 Other | | 0.04814 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8542 Ave neighs/atom = 73.6379 Neighbor list builds = 159 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 : 1995581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995581 -439.40042 -439.40042 -111.36372 -402.92893 201.45396 -132.61621 -439.40042 0 1995600 -439.4013 -439.4013 -21.832258 -32.095538 2.5668809 -35.968116 -439.4013 0 1995700 -439.40147 -439.40147 1.0121479 12.345877 11.672744 -20.982177 -439.40147 0 1995800 -439.40149 -439.40149 -2.970444 -3.4455282 -1.7697392 -3.6960647 -439.40149 0 1995900 -439.40149 -439.40149 1.4526967 4.6449165 0.35099859 -0.63782514 -439.40149 0 1996000 -439.40149 -439.40149 0.28890376 0.077302413 0.36833631 0.42107256 -439.40149 0 1996100 -439.40149 -439.40149 0.055289741 0.10177537 0.043031866 0.021061985 -439.40149 0 1996200 -439.40149 -439.40149 0.019784546 0.017660856 0.013321994 0.028370787 -439.40149 0 1996300 -439.40149 -439.40149 -0.036043282 -0.035791211 -0.04068516 -0.031653475 -439.40149 0 1996400 -439.40149 -439.40149 0.0021146484 0.0016529896 0.0020706277 0.002620328 -439.40149 0 1996500 -439.40149 -439.40149 -0.00012031668 -0.00012300724 -0.0001473542 -9.058862e-05 -439.40149 0 1996600 -439.40149 -439.40149 2.4286967e-05 1.5933412e-05 3.5766619e-05 2.1160871e-05 -439.40149 0 1996700 -439.40149 -439.40149 -3.0721696e-07 -2.9020376e-07 -2.5358367e-07 -3.7786345e-07 -439.40149 0 1996800 -439.40149 -439.40149 4.9137453e-09 2.0517494e-08 -2.8147907e-09 -2.9614669e-09 -439.40149 0 1996900 -439.40149 -439.40149 4.0515715e-09 8.7025978e-09 6.6048141e-09 -3.1526975e-09 -439.40149 0 1996930 -439.40149 -439.40149 3.4464788e-09 2.2008349e-09 3.0747102e-09 5.0638915e-09 -439.40149 0 Loop time of 0.589377 on 1 procs for 1349 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 = -439.400416409 -439.401493203 -439.401493203 Force two-norm initial, final = 0.586484 8.5314e-12 Force max component initial, final = 0.495228 6.22375e-12 Final line search alpha, max atom move = 1 6.22375e-12 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46255 | 0.46255 | 0.46255 | 0.0 | 78.48 Neigh | 0.029469 | 0.029469 | 0.029469 | 0.0 | 5.00 Comm | 0.023458 | 0.023458 | 0.023458 | 0.0 | 3.98 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.05 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.20 Other | | 0.07241 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 132 Dangerous builds = 82 All done Total wall time: 0:22:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.078 4.078 4.078 Created orthogonal box = (0 0 0) to (4.99451 2.88358 136.557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65935 5.76716 7.0633 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -438.15413 -438.15413 4035.266 73.882159 73.882159 11958.034 -438.15413 0 100 -438.96347 -438.96347 -40.755391 -72.128353 -72.309938 22.172118 -438.96347 0 200 -438.97095 -438.97095 -17.856303 -40.702716 -33.48578 20.619587 -438.97095 0 300 -438.97947 -438.97947 -10.814278 -188.06972 -79.991143 235.61803 -438.97947 0 400 -438.98041 -438.98041 -14.725095 -21.546165 -14.486479 -8.14264 -438.98041 0 500 -438.98057 -438.98057 -9.3540411 -16.261751 -9.0102442 -2.7901282 -438.98057 0 600 -438.98064 -438.98064 -3.2272418 11.577188 -6.3266573 -14.932256 -438.98064 0 700 -438.98068 -438.98068 -8.4671579 -9.1975814 -1.7461222 -14.45777 -438.98068 0 800 -438.98074 -438.98074 -0.23159393 8.6568683 -7.4171337 -1.9345163 -438.98074 0 900 -438.98075 -438.98075 -3.7070859 -5.0288341 -5.4709185 -0.62150509 -438.98075 0 1000 -438.98077 -438.98077 0.44477787 2.6241815 0.73944315 -2.029291 -438.98077 0 1100 -438.98079 -438.98079 -3.796921 3.4560861 -8.801566 -6.0452829 -438.98079 0 1200 -438.98093 -438.98093 2.4488416 7.240432 16.594295 -16.488202 -438.98093 0 1300 -439.25816 -439.25816 706.49072 825.498 569.35116 724.62301 -439.25816 0 1400 -439.37613 -439.37613 -1267.6722 -2033.3273 -1337.8642 -431.82515 -439.37613 0 1500 -439.40776 -439.40776 189.19791 263.99636 268.58415 35.013219 -439.40776 0 1600 -439.4203 -439.4203 -66.518224 -126.67317 -115.03666 42.155164 -439.4203 0 1700 -439.44745 -439.44745 48.982108 43.121879 57.991109 45.833335 -439.44745 0 1800 -439.45481 -439.45481 290.82417 96.506634 81.096873 694.869 -439.45481 0 1900 -439.4614 -439.4614 -57.542413 -63.574754 -102.00109 -7.0513935 -439.4614 0 2000 -439.4677 -439.4677 -114.86285 -113.61544 -72.01989 -158.95322 -439.4677 0 2100 -439.47268 -439.47268 -100.81569 -121.29914 -111.18422 -69.963718 -439.47268 0 2200 -439.47485 -439.47485 113.37358 108.57957 236.95367 -5.4125051 -439.47485 0 2300 -439.47607 -439.47607 -24.335563 -25.971068 -22.262137 -24.773483 -439.47607 0 2400 -439.47793 -439.47793 -81.729498 -123.00419 -14.639788 -107.54451 -439.47793 0 2500 -439.47823 -439.47823 -68.145936 -72.629797 -59.961709 -71.846301 -439.47823 0 2600 -439.47944 -439.47944 5.169976 8.549177 7.499285 -0.53853402 -439.47944 0 2700 -439.47997 -439.47997 -32.576564 0.91547754 -14.605122 -84.040047 -439.47997 0 2800 -439.48041 -439.48041 2.2199884 4.012501 4.1060931 -1.4586288 -439.48041 0 2900 -439.48055 -439.48055 -14.597385 19.04463 -31.602353 -31.234432 -439.48055 0 3000 -439.4807 -439.4807 -14.534267 -26.223665 -23.624517 6.2453824 -439.4807 0 3100 -439.48089 -439.48089 10.115429 15.785683 1.5527548 13.00785 -439.48089 0 3200 -439.4811 -439.4811 13.32459 7.6429412 24.136525 8.1943026 -439.4811 0 3300 -439.48141 -439.48141 4.3809659 -12.877258 -1.3440736 27.364229 -439.48141 0 3400 -439.48301 -439.48301 -1.4861023 -0.13395767 -1.7706595 -2.5536898 -439.48301 0 3500 -439.48303 -439.48303 -18.366582 -65.129642 -20.568756 30.598651 -439.48303 0 3600 -439.48305 -439.48305 -2.2301216 -2.6253541 -1.1695088 -2.8955018 -439.48305 0 3700 -439.48305 -439.48305 2.7860042 2.2956146 2.6107005 3.4516976 -439.48305 0 3800 -439.48306 -439.48306 0.84042369 3.0816953 -1.4692083 0.90878409 -439.48306 0 3900 -439.48306 -439.48306 -6.8333993 -6.3760037 -4.8533885 -9.2708057 -439.48306 0 4000 -439.48306 -439.48306 0.88949741 -1.0873756 -1.0703258 4.8261936 -439.48306 0 4100 -439.48306 -439.48306 0.93518826 0.98265914 1.6346009 0.18830477 -439.48306 0 4200 -439.48306 -439.48306 0.1582931 0.0094293359 0.43921731 0.026232655 -439.48306 0 4300 -439.48306 -439.48306 0.08694496 0.20907362 0.093199897 -0.041438634 -439.48306 0 4400 -439.48306 -439.48306 0.027492329 0.013160669 0.038789875 0.030526444 -439.48306 0 4500 -439.48306 -439.48306 0.051365114 0.23384901 -0.18834502 0.10859135 -439.48306 0 4600 -439.48306 -439.48306 -0.052931358 -0.062219755 -0.047833341 -0.048740979 -439.48306 0 4700 -439.48306 -439.48306 -0.2433829 -0.32668167 -0.22200596 -0.18146108 -439.48306 0 4800 -439.48306 -439.48306 -0.063988982 -0.05524285 -0.094999355 -0.041724741 -439.48306 0 4805 -439.48306 -439.48306 0.04687966 0.053652578 0.022486038 0.064500364 -439.48306 0 Loop time of 2.57557 on 1 procs for 4805 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 = -438.154127035 -439.48306081 -439.48306081 Force two-norm initial, final = 15.7561 0.000107718 Force max component initial, final = 14.6788 7.91285e-05 Final line search alpha, max atom move = 1 7.91285e-05 Iterations, force evaluations = 4805 9606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5851 | 1.5851 | 1.5851 | 0.0 | 61.54 Neigh | 0.5825 | 0.5825 | 0.5825 | 0.0 | 22.62 Comm | 0.13582 | 0.13582 | 0.13582 | 0.0 | 5.27 Output | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2712 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 2735 Dangerous builds = 1920 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 : 4805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4805 -438.33381 -438.33381 3847.1945 2439.5758 -1533.5004 10635.508 -438.33381 0 4900 -438.93477 -438.93477 -129.19734 -110.65914 -112.68687 -164.24601 -438.93477 0 5000 -438.93829 -438.93829 20.281763 -5.1998051 -17.737505 83.782598 -438.93829 0 5100 -438.93996 -438.93996 -21.6189 41.639899 -17.683112 -88.813488 -438.93996 0 5200 -439.00398 -439.00398 -2066.2982 -1533.3288 -2550.7622 -2114.8035 -439.00398 0 5300 -439.25511 -439.25511 262.7903 824.23644 631.29849 -667.16402 -439.25511 0 5400 -439.30976 -439.30976 -381.54816 -72.191303 -75.107825 -997.34535 -439.30976 0 5500 -439.32834 -439.32834 -542.81123 -107.10216 -1403.6763 -117.65518 -439.32834 0 5600 -439.35494 -439.35494 245.71047 351.84359 304.73672 80.551085 -439.35494 0 5700 -439.36424 -439.36424 -49.984865 -68.895864 -76.177632 -4.8811002 -439.36424 0 5800 -439.37102 -439.37102 183.30059 153.24731 206.76248 189.89199 -439.37102 0 5900 -439.37456 -439.37456 -140.66398 -41.925401 -212.99552 -167.07101 -439.37456 0 6000 -439.37982 -439.37982 89.744753 157.79303 -110.83645 222.27768 -439.37982 0 6100 -439.39452 -439.39452 -103.0028 -109.18502 -149.31722 -50.506162 -439.39452 0 6200 -439.39548 -439.39548 30.205572 88.771643 28.209884 -26.364812 -439.39548 0 6300 -439.39608 -439.39608 40.79398 42.868908 -3.8971426 83.410175 -439.39608 0 6400 -439.39844 -439.39844 71.663695 68.086892 74.383765 72.520427 -439.39844 0 6500 -439.40161 -439.40161 -39.093625 -27.214439 -19.110023 -70.956412 -439.40161 0 6600 -439.40169 -439.40169 6.0609036 6.7910199 10.958499 0.43319225 -439.40169 0 6700 -439.40189 -439.40189 -1.3114743 -1.583424 -2.2350893 -0.11590965 -439.40189 0 6800 -439.4019 -439.4019 7.2156821 6.5490324 4.0191046 11.078909 -439.4019 0 6900 -439.40191 -439.40191 26.893653 22.682865 33.0907 24.907394 -439.40191 0 7000 -439.40193 -439.40193 2.9947315 -4.8594359 6.1124817 7.7311487 -439.40193 0 7100 -439.40193 -439.40193 0.22748901 -6.7209073 25.628392 -18.225017 -439.40193 0 7200 -439.40196 -439.40196 1.5344899 7.2962537 7.8925512 -10.585335 -439.40196 0 7300 -439.40196 -439.40196 -0.026594458 -0.051437698 -0.080835622 0.052489944 -439.40196 0 7400 -439.40196 -439.40196 -0.18453722 -0.26851516 -0.15938727 -0.12570924 -439.40196 0 7500 -439.40196 -439.40196 -0.25966573 -0.33695346 -0.13897468 -0.30306906 -439.40196 0 7600 -439.40196 -439.40196 -0.032303066 0.049138283 -0.019513351 -0.12653413 -439.40196 0 7700 -439.40196 -439.40196 0.093868888 0.045230652 -0.068834128 0.30521014 -439.40196 0 7800 -439.40196 -439.40196 0.028143838 0.044241455 -0.024704941 0.064895 -439.40196 0 7900 -439.40196 -439.40196 0.01293628 0.0095132334 0.0097124825 0.019583124 -439.40196 0 8000 -439.40196 -439.40196 1.2053217e-05 0.0011217534 -0.0019303996 0.00084480585 -439.40196 0 8100 -439.40196 -439.40196 -0.0071399475 -0.0065991604 -0.0081959391 -0.006624743 -439.40196 0 8137 -439.40196 -439.40196 -2.8781247e-05 0.00022543276 -0.00091795721 0.00060618071 -439.40196 0 Loop time of 2.1104 on 1 procs for 3332 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 = -438.333805331 -439.401961526 -439.401961526 Force two-norm initial, final = 14.35 1.45224e-06 Force max component initial, final = 13.0613 1.13159e-06 Final line search alpha, max atom move = 1 1.13159e-06 Iterations, force evaluations = 3332 6662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 62.79 Neigh | 0.4867 | 0.4867 | 0.4867 | 0.0 | 23.06 Comm | 0.098741 | 0.098741 | 0.098741 | 0.0 | 4.68 Output | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1992 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 1866 Dangerous builds = 1307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8137 -439.40162 -439.40162 -0.12100803 -44.923594 43.070535 1.4900349 -439.40162 0 8200 -439.40164 -439.40164 -0.75464521 0.35699012 -4.2094134 1.5884877 -439.40164 0 8300 -439.40164 -439.40164 -0.092415118 -0.62350332 -0.67513308 1.021391 -439.40164 0 8400 -439.40164 -439.40164 0.038920252 -0.073372417 -0.0054035173 0.19553669 -439.40164 0 8500 -439.40164 -439.40164 -0.040109991 -0.050878519 -0.13225538 0.062803923 -439.40164 0 8600 -439.40164 -439.40164 0.00046851375 0.00068252387 0.00053533332 0.00018768406 -439.40164 0 8700 -439.40164 -439.40164 1.0494709e-06 1.0231111e-06 1.2518325e-06 8.7346923e-07 -439.40164 0 8800 -439.40164 -439.40164 -8.3420598e-08 -1.584732e-07 -9.5415681e-08 3.6270873e-09 -439.40164 0 Loop time of 0.294408 on 1 procs for 663 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 = -439.401618008 -439.401637365 -439.401637365 Force two-norm initial, final = 0.0778028 2.27633e-10 Force max component initial, final = 0.0552105 1.94773e-10 Final line search alpha, max atom move = 1 1.94773e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2453 | 0.2453 | 0.2453 | 0.0 | 83.32 Neigh | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.66 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 3.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.20 Other | | 0.03558 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 8800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8800 -439.40067 -439.40067 8.6365566 -34.64977 47.24613 13.31331 -439.40067 0 8900 -439.40068 -439.40068 -1.5780942 -1.719507 -0.55378579 -2.4609899 -439.40068 0 9000 -439.40068 -439.40068 0.1805342 0.15011415 0.087603616 0.30388482 -439.40068 0 9100 -439.40068 -439.40068 0.36889874 0.33557331 0.282346 0.48877691 -439.40068 0 9200 -439.40068 -439.40068 -0.11535705 -0.23416972 0.003324591 -0.11522601 -439.40068 0 9300 -439.40068 -439.40068 -0.24475487 -0.29692004 0.038485837 -0.47583041 -439.40068 0 9400 -439.40068 -439.40068 -0.39821492 -0.19277741 -0.76051405 -0.24135329 -439.40068 0 9500 -439.40068 -439.40068 -0.084877738 -0.081486206 0.014379139 -0.18752615 -439.40068 0 9600 -439.40068 -439.40068 -0.052699709 -0.039981535 -0.045879164 -0.07223843 -439.40068 0 9700 -439.40068 -439.40068 -0.13222072 -0.10763481 -0.10978192 -0.17924543 -439.40068 0 9800 -439.40068 -439.40068 -0.066740014 -0.11415897 0.038728105 -0.12478918 -439.40068 0 9900 -439.40068 -439.40068 -0.026121696 0.0047175589 -0.0045778477 -0.078504798 -439.40068 0 10000 -439.40068 -439.40068 -0.077356187 -0.012678657 -0.12362432 -0.095765584 -439.40068 0 10100 -439.40068 -439.40068 -0.066605854 -0.073857782 -0.048480661 -0.07747912 -439.40068 0 10200 -439.40068 -439.40068 -0.09004554 -0.074076468 -0.1209662 -0.075093956 -439.40068 0 10300 -439.40068 -439.40068 -0.00070205336 -0.0061222509 0.0062773803 -0.0022612896 -439.40068 0 10400 -439.40068 -439.40068 -0.00031895361 -0.00034334821 -0.00034952778 -0.00026398484 -439.40068 0 10500 -439.40068 -439.40068 4.99387e-05 1.3042386e-05 6.9534499e-05 6.7239216e-05 -439.40068 0 10600 -439.40068 -439.40068 -1.0342199e-07 1.4076514e-07 1.6846128e-07 -6.1949239e-07 -439.40068 0 10676 -439.40068 -439.40068 6.9605669e-09 1.4798914e-09 9.378473e-09 1.0023336e-08 -439.40068 0 Loop time of 0.81953 on 1 procs for 1876 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 = -439.400667383 -439.400683911 -439.400683911 Force two-norm initial, final = 0.0749894 2.37434e-11 Force max component initial, final = 0.0580649 1.23185e-11 Final line search alpha, max atom move = 1 1.23185e-11 Iterations, force evaluations = 1876 3752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68493 | 0.68493 | 0.68493 | 0.0 | 83.58 Neigh | 0.0037067 | 0.0037067 | 0.0037067 | 0.0 | 0.45 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 3.63 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.04 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.19 Other | | 0.09929 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10676 -439.39912 -439.39912 17.535595 -24.027825 51.37297 25.26164 -439.39912 0 10700 -439.39914 -439.39914 1.2866792 2.6013139 -2.2499344 3.5086582 -439.39914 0 10800 -439.39914 -439.39914 1.7019966 1.5452229 1.9215235 1.6392434 -439.39914 0 10900 -439.39914 -439.39914 0.026461431 -0.08636001 0.24924458 -0.08350028 -439.39914 0 11000 -439.39914 -439.39914 -0.0055354513 -0.028517468 0.0583213 -0.046410186 -439.39914 0 11100 -439.39914 -439.39914 -0.00051209266 0.00080797277 0.0021801242 -0.0045243749 -439.39914 0 11200 -439.39914 -439.39914 -3.1947932e-05 -2.9260252e-05 -2.9417154e-05 -3.7166389e-05 -439.39914 0 11300 -439.39914 -439.39914 -3.0240603e-09 1.7759054e-08 -1.8775891e-09 -2.4953646e-08 -439.39914 0 11400 -439.39914 -439.39914 4.3591014e-09 8.2423823e-09 6.1728709e-09 -1.337949e-09 -439.39914 0 11500 -439.39914 -439.39914 -4.2933843e-09 -7.1739821e-09 -3.7160666e-09 -1.9901042e-09 -439.39914 0 11551 -439.39914 -439.39914 1.4822188e-09 -1.8796734e-10 5.6398608e-09 -1.0052371e-09 -439.39914 0 Loop time of 0.392151 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 = -439.399121072 -439.399136797 -439.399136797 Force two-norm initial, final = 0.0774192 7.5758e-12 Force max component initial, final = 0.063137 6.93107e-12 Final line search alpha, max atom move = 1 6.93107e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32653 | 0.32653 | 0.32653 | 0.0 | 83.27 Neigh | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 0.97 Comm | 0.014192 | 0.014192 | 0.014192 | 0.0 | 3.62 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.04 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.20 Other | | 0.04673 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 11551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11551 -439.39702 -439.39702 25.971702 -14.867072 56.327191 36.454985 -439.39702 0 11600 -439.39704 -439.39704 0.11116745 1.4040327 0.1853672 -1.2558976 -439.39704 0 11700 -439.39704 -439.39704 -0.70917174 -1.1685022 -0.31072497 -0.64828805 -439.39704 0 11800 -439.39704 -439.39704 -0.00072871712 0.22210454 -0.19766994 -0.026620748 -439.39704 0 11900 -439.39704 -439.39704 0.011482907 0.0075686683 0.0063891627 0.020490889 -439.39704 0 12000 -439.39704 -439.39704 -6.7054963e-06 -0.00010357295 6.116054e-05 2.2295917e-05 -439.39704 0 12100 -439.39704 -439.39704 -3.559672e-07 4.3667264e-06 -1.1391328e-05 5.9567004e-06 -439.39704 0 12200 -439.39704 -439.39704 -4.9933904e-10 -4.5272308e-09 3.295356e-09 -2.6614233e-10 -439.39704 0 12219 -439.39704 -439.39704 -1.3033997e-08 -7.5635983e-09 -1.1889967e-08 -1.9648425e-08 -439.39704 0 Loop time of 0.303949 on 1 procs for 668 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 = -439.397018453 -439.397036008 -439.397036008 Force two-norm initial, final = 0.085663 3.22864e-11 Force max component initial, final = 0.0692264 2.4148e-11 Final line search alpha, max atom move = 1 2.4148e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24866 | 0.24866 | 0.24866 | 0.0 | 81.81 Neigh | 0.007488 | 0.007488 | 0.007488 | 0.0 | 2.46 Comm | 0.011161 | 0.011161 | 0.011161 | 0.0 | 3.67 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.05 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.21 Other | | 0.03587 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12219 -439.39437 -439.39437 32.518907 -10.364503 62.781457 45.139768 -439.39437 0 12300 -439.39439 -439.39439 -0.19562068 0.49274589 -1.5298768 0.4502689 -439.39439 0 12400 -439.39439 -439.39439 0.24246785 0.38065657 0.013040912 0.33370606 -439.39439 0 12500 -439.39439 -439.39439 0.12309808 0.1686805 0.14780236 0.052811388 -439.39439 0 12600 -439.39439 -439.39439 -0.19439569 -0.14414863 -0.09289671 -0.34614174 -439.39439 0 12700 -439.39439 -439.39439 0.00012298574 -5.788431e-06 -0.00049622308 0.00087096874 -439.39439 0 12800 -439.39439 -439.39439 2.1343816e-05 2.558971e-05 2.2140317e-05 1.630142e-05 -439.39439 0 12900 -439.39439 -439.39439 6.5730543e-08 -4.5844485e-08 7.1739632e-08 1.7129648e-07 -439.39439 0 13000 -439.39439 -439.39439 2.7301184e-09 1.5245157e-08 -7.7116606e-09 6.568592e-10 -439.39439 0 13100 -439.39439 -439.39439 1.0868395e-09 4.4657018e-10 9.5904182e-10 1.8549064e-09 -439.39439 0 13133 -439.39439 -439.39439 4.4661163e-10 -1.7823901e-09 5.2310713e-09 -2.1088463e-09 -439.39439 0 Loop time of 0.411671 on 1 procs for 914 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 = -439.394367351 -439.394388605 -439.394388605 Force two-norm initial, final = 0.0972117 7.3282e-12 Force max component initial, final = 0.0771598 6.4289e-12 Final line search alpha, max atom move = 1 6.4289e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34181 | 0.34181 | 0.34181 | 0.0 | 83.03 Neigh | 0.0044675 | 0.0044675 | 0.0044675 | 0.0 | 1.09 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 3.71 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.05 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.22 Other | | 0.04905 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 13133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13133 -439.39116 -439.39116 38.563538 -6.2758861 69.027726 52.938774 -439.39116 0 13200 -439.39119 -439.39119 -0.85119874 -0.7183951 -0.75770533 -1.0774958 -439.39119 0 13300 -439.39119 -439.39119 -0.39455163 -0.35554554 -0.37457169 -0.45353765 -439.39119 0 13400 -439.39119 -439.39119 -0.11999546 -0.019541892 -0.23088719 -0.10955731 -439.39119 0 13500 -439.39119 -439.39119 -0.16407258 0.73041668 -0.38144801 -0.84118641 -439.39119 0 13600 -439.39119 -439.39119 0.048981067 -0.045031602 0.074000914 0.11797389 -439.39119 0 13700 -439.39119 -439.39119 -0.00010641502 -0.00027582716 0.00054029627 -0.00058371418 -439.39119 0 13800 -439.39119 -439.39119 -1.6303613e-06 -1.7771944e-06 2.4029786e-07 -3.3541875e-06 -439.39119 0 13900 -439.39119 -439.39119 -2.0757964e-08 1.2941856e-08 -2.8066487e-09 -7.2409099e-08 -439.39119 0 13958 -439.39119 -439.39119 6.5068446e-09 1.1789584e-08 9.1163425e-09 -1.3853929e-09 -439.39119 0 Loop time of 0.360317 on 1 procs for 825 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 = -439.391163245 -439.391188907 -439.391188907 Force two-norm initial, final = 0.108665 1.85869e-11 Force max component initial, final = 0.0848381 1.44909e-11 Final line search alpha, max atom move = 1 1.44909e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29839 | 0.29839 | 0.29839 | 0.0 | 82.81 Neigh | 0.0075781 | 0.0075781 | 0.0075781 | 0.0 | 2.10 Comm | 0.012884 | 0.012884 | 0.012884 | 0.0 | 3.58 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.06 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.19 Other | | 0.04056 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 13958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13958 -439.3874 -439.3874 44.194366 -2.3447706 74.994273 59.933596 -439.3874 0 14000 -439.38743 -439.38743 -1.1419916 -1.3058385 -0.62526217 -1.4948743 -439.38743 0 14100 -439.38743 -439.38743 -0.13210842 -0.2952778 0.046943628 -0.14799107 -439.38743 0 14200 -439.38743 -439.38743 -0.11319663 0.078928898 -0.48445892 0.065940147 -439.38743 0 14300 -439.38743 -439.38743 -0.035677125 -0.032028463 -0.05174611 -0.023256802 -439.38743 0 14400 -439.38743 -439.38743 -0.043953917 -0.04532528 -0.052719896 -0.033816577 -439.38743 0 14500 -439.38743 -439.38743 -0.011097131 -0.0051814549 -0.016335319 -0.011774619 -439.38743 0 14600 -439.38743 -439.38743 -0.0090941262 -0.020042228 0.008316087 -0.015556238 -439.38743 0 14700 -439.38743 -439.38743 -0.00033276176 0.00019376516 0.00016427428 -0.0013563247 -439.38743 0 14800 -439.38743 -439.38743 -5.3090051e-06 -4.1616984e-06 -4.4954606e-06 -7.2698562e-06 -439.38743 0 14900 -439.38743 -439.38743 -3.1080259e-08 -2.9461765e-07 2.2595196e-08 1.7878168e-07 -439.38743 0 14905 -439.38743 -439.38743 8.4736085e-09 -7.3430811e-08 1.6164156e-07 -6.2789928e-08 -439.38743 0 Loop time of 0.446218 on 1 procs for 947 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 = -439.387404489 -439.387434879 -439.387434879 Force two-norm initial, final = 0.11965 2.32825e-10 Force max component initial, final = 0.0921731 1.98663e-10 Final line search alpha, max atom move = 1 1.98663e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37101 | 0.37101 | 0.37101 | 0.0 | 83.14 Neigh | 0.0060306 | 0.0060306 | 0.0060306 | 0.0 | 1.35 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 3.59 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.04 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.20 Other | | 0.05213 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 14905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14905 -439.38309 -439.38309 49.586351 1.4691396 80.729087 66.560827 -439.38309 0 15000 -439.38313 -439.38313 -0.095727936 -0.011984005 0.12554228 -0.40074209 -439.38313 0 15100 -439.38313 -439.38313 0.40032426 0.3974085 0.46170974 0.34185455 -439.38313 0 15200 -439.38313 -439.38313 0.047364011 0.17254818 -0.08133263 0.050876485 -439.38313 0 15300 -439.38313 -439.38313 0.015298133 0.01396369 0.017486898 0.014443811 -439.38313 0 15400 -439.38313 -439.38313 -0.017778219 -0.011709554 -0.030340159 -0.011284943 -439.38313 0 15500 -439.38313 -439.38313 0.00033522209 -0.0014060409 0.00065397607 0.0017577311 -439.38313 0 15600 -439.38313 -439.38313 7.8006748e-06 -0.00059268816 0.0012921425 -0.00067605235 -439.38313 0 15700 -439.38313 -439.38313 -2.8914006e-09 -4.680958e-09 -2.6678217e-08 2.2684974e-08 -439.38313 0 15800 -439.38313 -439.38313 -6.5221011e-09 5.121529e-09 2.3066857e-09 -2.6994518e-08 -439.38313 0 15900 -439.38313 -439.38313 -3.5872242e-09 -6.8458174e-09 -2.1072174e-08 1.7156319e-08 -439.38313 0 16000 -439.38313 -439.38313 -7.8888247e-10 -5.9574966e-09 1.0140768e-09 2.5767724e-09 -439.38313 0 16010 -439.38313 -439.38313 1.2586435e-10 2.0965646e-10 1.1375343e-09 -9.6959775e-10 -439.38313 0 Loop time of 0.521123 on 1 procs for 1105 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 = -439.383092559 -439.383127993 -439.383127993 Force two-norm initial, final = 0.130385 2.35956e-12 Force max component initial, final = 0.099224 1.3981e-12 Final line search alpha, max atom move = 1 1.3981e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43078 | 0.43078 | 0.43078 | 0.0 | 82.66 Neigh | 0.0090411 | 0.0090411 | 0.0090411 | 0.0 | 1.73 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 3.59 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.19 Other | | 0.06146 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 16010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16010 -439.37823 -439.37823 54.954031 5.2440878 86.246272 73.371733 -439.37823 0 16100 -439.37827 -439.37827 -2.1896841 -2.4153561 -0.51568515 -3.638011 -439.37827 0 16200 -439.37827 -439.37827 0.30715161 0.63751519 -0.12761014 0.41154978 -439.37827 0 16300 -439.37827 -439.37827 0.013659147 0.02627196 0.029327464 -0.014621985 -439.37827 0 16400 -439.37827 -439.37827 -0.037716676 -0.029259716 -0.046622787 -0.037267525 -439.37827 0 16500 -439.37827 -439.37827 0.0023653535 0.0017132957 0.0029543829 0.0024283818 -439.37827 0 16600 -439.37827 -439.37827 -6.9356439e-07 -2.2629569e-06 -1.603531e-06 1.7857947e-06 -439.37827 0 16643 -439.37827 -439.37827 -3.3155114e-07 -3.8702038e-07 -2.8131569e-07 -3.2631734e-07 -439.37827 0 Loop time of 0.309745 on 1 procs for 633 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 = -439.378231585 -439.378272414 -439.378272414 Force two-norm initial, final = 0.141243 7.5027e-10 Force max component initial, final = 0.106008 4.75735e-10 Final line search alpha, max atom move = 1 4.75735e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25446 | 0.25446 | 0.25446 | 0.0 | 82.15 Neigh | 0.006912 | 0.006912 | 0.006912 | 0.0 | 2.23 Comm | 0.011195 | 0.011195 | 0.011195 | 0.0 | 3.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.19 Other | | 0.03645 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 16643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16643 -439.37283 -439.37283 60.13549 8.9346618 91.554743 79.917064 -439.37283 0 16700 -439.37287 -439.37287 -6.6986718 -12.07309 -3.0863593 -4.9365665 -439.37287 0 16800 -439.37287 -439.37287 1.8974097 4.2905003 -0.78956855 2.1912973 -439.37287 0 16900 -439.37287 -439.37287 -0.11910508 -0.182828 -0.056566811 -0.11792042 -439.37287 0 17000 -439.37287 -439.37287 -0.015951033 0.022851702 -0.30945529 0.23875048 -439.37287 0 17049 -439.37287 -439.37287 -0.0012866608 -0.0065316233 -0.0071347364 0.0098063773 -439.37287 0 Loop time of 0.201702 on 1 procs for 406 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 = -439.372828134 -439.372874529 -439.372874529 Force two-norm initial, final = 0.151833 3.41412e-05 Force max component initial, final = 0.112536 1.20538e-05 Final line search alpha, max atom move = 1 1.20538e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15981 | 0.15981 | 0.15981 | 0.0 | 79.23 Neigh | 0.010839 | 0.010839 | 0.010839 | 0.0 | 5.37 Comm | 0.0077882 | 0.0077882 | 0.0077882 | 0.0 | 3.86 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.19 Other | | 0.02281 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 45 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 : 17049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17049 -439.36689 -439.36689 65.071296 12.524413 96.658305 86.031169 -439.36689 0 17100 -439.36694 -439.36694 6.2660122 6.3631912 4.4048186 8.0300267 -439.36694 0 17200 -439.36694 -439.36694 0.25787146 0.45540689 -0.27623093 0.59443843 -439.36694 0 17300 -439.36694 -439.36694 0.36367806 0.11238246 0.9171939 0.061457819 -439.36694 0 17400 -439.36694 -439.36694 0.10023846 0.10023748 0.12470926 0.075768629 -439.36694 0 17500 -439.36694 -439.36694 0.00023412929 0.0046975894 -0.0029364101 -0.0010587914 -439.36694 0 17600 -439.36694 -439.36694 0.0051356032 0.0057408607 0.0034224285 0.0062435204 -439.36694 0 17700 -439.36694 -439.36694 5.3279259e-06 3.3340557e-06 5.9443887e-06 6.7053331e-06 -439.36694 0 17800 -439.36694 -439.36694 -1.9529716e-07 7.5405316e-08 -5.5428794e-07 -1.0700885e-07 -439.36694 0 17899 -439.36694 -439.36694 -2.8413552e-09 5.4896897e-10 -2.2074289e-09 -6.8656057e-09 -439.36694 0 Loop time of 0.394021 on 1 procs for 850 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 = -439.36689117 -439.366943186 -439.366943186 Force two-norm initial, final = 0.161984 1.07211e-11 Force max component initial, final = 0.118813 8.43932e-12 Final line search alpha, max atom move = 1 8.43932e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32336 | 0.32336 | 0.32336 | 0.0 | 82.07 Neigh | 0.0095704 | 0.0095704 | 0.0095704 | 0.0 | 2.43 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.69 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.20 Other | | 0.04564 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 17899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17899 -439.36043 -439.36043 69.783092 16.046618 101.58926 91.713394 -439.36043 0 17900 -439.36043 -439.36043 -26.974071 -69.307595 2.1266197 -13.741236 -439.36043 0 18000 -439.36049 -439.36049 0.065830665 -0.082150884 0.22614424 0.05349864 -439.36049 0 18094 -439.36049 -439.36049 -0.013297671 -0.037710534 0.029588156 -0.031770634 -439.36049 0 Loop time of 0.106679 on 1 procs for 195 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 = -439.360431788 -439.360489423 -439.360489423 Force two-norm initial, final = 0.171693 8.90284e-05 Force max component initial, final = 0.124878 4.63595e-05 Final line search alpha, max atom move = 1 4.63595e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079971 | 0.079971 | 0.079971 | 0.0 | 74.96 Neigh | 0.010407 | 0.010407 | 0.010407 | 0.0 | 9.76 Comm | 0.0042734 | 0.0042734 | 0.0042734 | 0.0 | 4.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.18 Other | | 0.0118 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 18094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18094 -439.35346 -439.35346 74.270887 19.456291 106.36668 96.98969 -439.35346 0 18100 -439.3535 -439.3535 -129.78814 -71.936852 -127.32455 -190.10302 -439.3535 0 18200 -439.35353 -439.35353 -3.7150831 -5.6874564 -4.7483027 -0.70949 -439.35353 0 18300 -439.35353 -439.35353 0.25898703 0.59577538 0.17806713 0.0031185813 -439.35353 0 18400 -439.35353 -439.35353 -0.018695289 0.064373479 -0.10355646 -0.016902886 -439.35353 0 18500 -439.35353 -439.35353 0.00062869029 0.00096585939 0.00089041488 2.9796611e-05 -439.35353 0 18600 -439.35353 -439.35353 4.722943e-06 9.3722819e-06 4.3357807e-05 -3.856126e-05 -439.35353 0 18645 -439.35353 -439.35353 -1.7262718e-07 6.5009563e-07 -2.0205141e-06 8.5253693e-07 -439.35353 0 Loop time of 0.289196 on 1 procs for 551 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 = -439.353462898 -439.353526242 -439.353526242 Force two-norm initial, final = 0.180972 3.88168e-09 Force max component initial, final = 0.130756 2.48376e-09 Final line search alpha, max atom move = 1 2.48376e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23239 | 0.23239 | 0.23239 | 0.0 | 80.36 Neigh | 0.011275 | 0.011275 | 0.011275 | 0.0 | 3.90 Comm | 0.010695 | 0.010695 | 0.010695 | 0.0 | 3.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.19 Other | | 0.03417 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 18645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18645 -439.346 -439.346 78.587249 22.884486 110.91618 101.96108 -439.346 0 18700 -439.34607 -439.34607 -9.4103066 -7.6656469 -8.1573312 -12.407942 -439.34607 0 18800 -439.34607 -439.34607 0.10999773 0.038510674 0.13415924 0.15732329 -439.34607 0 18900 -439.34607 -439.34607 0.12949237 0.32583467 0.059338668 0.0033037797 -439.34607 0 19000 -439.34607 -439.34607 -9.7722483e-05 0.027098192 0.012933834 -0.040325193 -439.34607 0 19068 -439.34607 -439.34607 0.028169626 -0.069645181 0.029502968 0.12465109 -439.34607 0 Loop time of 0.207954 on 1 procs for 423 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 = -439.345999618 -439.346068345 -439.346068345 Force two-norm initial, final = 0.189853 0.000185431 Force max component initial, final = 0.136354 0.000153241 Final line search alpha, max atom move = 1 0.000153241 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16027 | 0.16027 | 0.16027 | 0.0 | 77.07 Neigh | 0.017186 | 0.017186 | 0.017186 | 0.0 | 8.26 Comm | 0.0081158 | 0.0081158 | 0.0081158 | 0.0 | 3.90 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.19 Other | | 0.02194 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 19068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19068 -439.33806 -439.33806 82.736098 26.157838 115.36575 106.6847 -439.33806 0 19100 -439.33813 -439.33813 14.487445 4.5172029 14.975138 23.969995 -439.33813 0 19200 -439.33813 -439.33813 1.5540224 1.3799436 2.5741892 0.70793437 -439.33813 0 19300 -439.33813 -439.33813 0.0032198372 0.017344932 -0.052808748 0.045123328 -439.33813 0 19400 -439.33813 -439.33813 0.0012574972 0.015552394 -0.0087912554 -0.0029886474 -439.33813 0 19500 -439.33813 -439.33813 0.00087234518 0.0039777415 0.0009607 -0.002321406 -439.33813 0 19600 -439.33813 -439.33813 4.7554512e-05 0.00051987401 0.0011030115 -0.001480222 -439.33813 0 19682 -439.33813 -439.33813 1.8633614e-06 4.7281077e-05 -2.9268052e-05 -1.2422941e-05 -439.33813 0 Loop time of 0.299277 on 1 procs for 614 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 = -439.338057908 -439.338132026 -439.338132026 Force two-norm initial, final = 0.198449 8.83169e-08 Force max component initial, final = 0.14183 5.81322e-08 Final line search alpha, max atom move = 1 5.81322e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24442 | 0.24442 | 0.24442 | 0.0 | 81.67 Neigh | 0.008939 | 0.008939 | 0.008939 | 0.0 | 2.99 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 3.65 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.18 Other | | 0.03434 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 19682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19682 -439.32966 -439.32966 86.659823 29.532338 119.60578 110.84135 -439.32966 0 19700 -439.32972 -439.32972 -3.8901325 -4.2925349 -4.8005303 -2.5773321 -439.32972 0 19800 -439.32973 -439.32973 -0.12755233 -0.22036938 1.6473248e-05 -0.16230409 -439.32973 0 19900 -439.32973 -439.32973 -0.11300907 -0.20036987 0.032968218 -0.17162557 -439.32973 0 20000 -439.32973 -439.32973 -0.02009368 -0.013534248 -0.015093259 -0.031653534 -439.32973 0 20100 -439.32973 -439.32973 -1.9743297e-05 2.8269793e-05 -0.00017657247 8.907279e-05 -439.32973 0 20200 -439.32973 -439.32973 -6.7280877e-07 -1.8794174e-06 -1.0390389e-06 9.0003003e-07 -439.32973 0 20300 -439.32973 -439.32973 3.7846967e-08 3.8330239e-08 4.3620574e-08 3.1590089e-08 -439.32973 0 20400 -439.32973 -439.32973 -1.5480894e-08 -1.5244919e-08 -6.0101685e-09 -2.5187593e-08 -439.32973 0 20435 -439.32973 -439.32973 -2.0981091e-10 5.7426144e-10 1.2962485e-09 -2.4999426e-09 -439.32973 0 Loop time of 0.372293 on 1 procs for 753 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 = -439.329655479 -439.32973498 -439.32973498 Force two-norm initial, final = 0.206443 4.16215e-12 Force max component initial, final = 0.147049 3.0736e-12 Final line search alpha, max atom move = 1 3.0736e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30109 | 0.30109 | 0.30109 | 0.0 | 80.87 Neigh | 0.013842 | 0.013842 | 0.013842 | 0.0 | 3.72 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 3.69 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.19 Other | | 0.04278 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 54 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 : 20435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20435 -439.32081 -439.32081 90.451884 32.806863 123.73067 114.81812 -439.32081 0 20500 -439.32089 -439.32089 -5.051089 -8.1714668 -2.5179934 -4.4638066 -439.32089 0 20600 -439.3209 -439.3209 0.25828788 0.31361989 0.22994266 0.2313011 -439.3209 0 20700 -439.3209 -439.3209 -0.0042970735 -0.0042441924 -0.0071915051 -0.001455523 -439.3209 0 20800 -439.3209 -439.3209 -0.00079329104 -0.00069827606 -0.00069979822 -0.00098179883 -439.3209 0 20900 -439.3209 -439.3209 8.9469388e-07 -3.0806741e-06 -1.4251096e-06 7.1898653e-06 -439.3209 0 20950 -439.3209 -439.3209 1.2177505e-06 1.0646858e-06 1.2741314e-06 1.3144344e-06 -439.3209 0 Loop time of 0.258535 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 = -439.32081146 -439.320896225 -439.320896225 Force two-norm initial, final = 0.214197 2.61044e-09 Force max component initial, final = 0.152127 1.61613e-09 Final line search alpha, max atom move = 1 1.61613e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20895 | 0.20895 | 0.20895 | 0.0 | 80.82 Neigh | 0.0098882 | 0.0098882 | 0.0098882 | 0.0 | 3.82 Comm | 0.0097148 | 0.0097148 | 0.0097148 | 0.0 | 3.76 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.17 Other | | 0.02943 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 38 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 : 20950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20950 -439.31155 -439.31155 94.095508 36.058672 127.71798 118.50988 -439.31155 0 21000 -439.31163 -439.31163 0.013908025 4.5250375 -4.5552594 0.071946033 -439.31163 0 21100 -439.31164 -439.31164 -1.8133898 -3.2283745 -0.23321156 -1.9785833 -439.31164 0 21200 -439.31164 -439.31164 0.015448341 0.072472614 -0.10249732 0.076369734 -439.31164 0 21300 -439.31164 -439.31164 -0.1093763 -0.2307733 -0.24532055 0.14796495 -439.31164 0 21374 -439.31164 -439.31164 -0.029396262 -0.044569362 -0.03977255 -0.0038468743 -439.31164 0 Loop time of 0.206697 on 1 procs for 424 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 = -439.311546042 -439.311635992 -439.311635992 Force two-norm initial, final = 0.221616 7.36778e-05 Force max component initial, final = 0.157037 5.48058e-05 Final line search alpha, max atom move = 1 5.48058e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16395 | 0.16395 | 0.16395 | 0.0 | 79.32 Neigh | 0.011776 | 0.011776 | 0.011776 | 0.0 | 5.70 Comm | 0.007781 | 0.007781 | 0.007781 | 0.0 | 3.76 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.18 Other | | 0.02275 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 46 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 : 21374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21374 -439.30188 -439.30188 97.571411 39.24995 131.53437 121.92991 -439.30188 0 21400 -439.30197 -439.30197 -3.2447623 -7.1602189 -6.6820785 4.1080106 -439.30197 0 21500 -439.30198 -439.30198 -0.42552995 -0.082111986 -0.73722373 -0.45725413 -439.30198 0 21600 -439.30198 -439.30198 0.084939905 0.15665578 0.0082390092 0.089924927 -439.30198 0 21700 -439.30198 -439.30198 0.048144649 0.044379402 0.090604167 0.0094503779 -439.30198 0 21800 -439.30198 -439.30198 0.046625939 0.04218422 0.065435745 0.032257853 -439.30198 0 21826 -439.30198 -439.30198 -2.9686529e-05 -4.4183185e-05 -0.0063417615 0.0062968851 -439.30198 0 Loop time of 0.229393 on 1 procs for 452 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 = -439.301880566 -439.301975644 -439.301975644 Force two-norm initial, final = 0.228672 1.63467e-05 Force max component initial, final = 0.161738 7.79787e-06 Final line search alpha, max atom move = 1 7.79787e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18319 | 0.18319 | 0.18319 | 0.0 | 79.86 Neigh | 0.010847 | 0.010847 | 0.010847 | 0.0 | 4.73 Comm | 0.0085676 | 0.0085676 | 0.0085676 | 0.0 | 3.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.18 Other | | 0.0263 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 45 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 : 21826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21826 -439.29184 -439.29184 100.9767 42.520664 135.29844 125.11099 -439.29184 0 21900 -439.29194 -439.29194 1.3089441 2.5421529 0.16650366 1.2181758 -439.29194 0 22000 -439.29194 -439.29194 0.73893464 1.7576994 0.19925281 0.25985173 -439.29194 0 22100 -439.29194 -439.29194 -0.031587589 -0.0025063132 -0.043652841 -0.048603613 -439.29194 0 22200 -439.29194 -439.29194 -0.10112214 0.10525533 -0.28921692 -0.11940483 -439.29194 0 22300 -439.29194 -439.29194 -0.021398499 -0.010973392 -0.03554771 -0.017674393 -439.29194 0 22400 -439.29194 -439.29194 -0.0012332121 0.0004786773 -0.0022348246 -0.0019434891 -439.29194 0 22500 -439.29194 -439.29194 -0.0071587105 -0.011945384 -0.0022372197 -0.0072935276 -439.29194 0 22600 -439.29194 -439.29194 1.5184415e-05 1.6237151e-05 2.22354e-05 7.0806932e-06 -439.29194 0 22661 -439.29194 -439.29194 -7.8126625e-06 -1.2601672e-05 -1.3015002e-05 2.1786874e-06 -439.29194 0 Loop time of 0.41643 on 1 procs for 835 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 = -439.29183751 -439.291937656 -439.291937656 Force two-norm initial, final = 0.235529 2.27421e-08 Force max component initial, final = 0.166375 1.60042e-08 Final line search alpha, max atom move = 1 1.60042e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33792 | 0.33792 | 0.33792 | 0.0 | 81.15 Neigh | 0.01337 | 0.01337 | 0.01337 | 0.0 | 3.21 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 3.77 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.04 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.19 Other | | 0.04845 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 22661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22661 -439.28144 -439.28144 104.23239 45.742945 138.91565 128.03857 -439.28144 0 22700 -439.28154 -439.28154 2.1311166 3.2625683 1.2025375 1.9282441 -439.28154 0 22800 -439.28155 -439.28155 0.044808047 0.88576875 0.43761776 -1.1889624 -439.28155 0 22900 -439.28155 -439.28155 0.11468954 0.31363949 -0.1849834 0.21541255 -439.28155 0 23000 -439.28155 -439.28155 0.04587761 0.077844269 0.029694632 0.030093928 -439.28155 0 23100 -439.28155 -439.28155 0.017777953 0.025364357 0.035948361 -0.0079788597 -439.28155 0 23163 -439.28155 -439.28155 -0.0030542298 0.003571235 -0.003929661 -0.0088042634 -439.28155 0 Loop time of 0.438945 on 1 procs for 502 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.281440385 -439.281545574 -439.281545574 Force two-norm initial, final = 0.242064 1.27653e-05 Force max component initial, final = 0.170832 1.08274e-05 Final line search alpha, max atom move = 1 1.08274e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35407 | 0.35407 | 0.35407 | 0.0 | 80.66 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 3.78 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 4.20 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.04927 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 23163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23163 -439.27071 -439.27071 107.37334 48.970232 142.40818 130.7416 -439.27071 0 23200 -439.27082 -439.27082 -1.8130519 -2.1850327 -1.0917839 -2.1623391 -439.27082 0 23300 -439.27082 -439.27082 2.014242 3.0082802 0.94169477 2.0927509 -439.27082 0 23400 -439.27082 -439.27082 -0.033228294 -0.1911549 -0.21475497 0.30622498 -439.27082 0 23425 -439.27082 -439.27082 0.14431107 0.13837737 0.13312008 0.16143577 -439.27082 0 Loop time of 0.18841 on 1 procs for 262 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 = -439.270713726 -439.270823957 -439.270823957 Force two-norm initial, final = 0.248332 0.000313568 Force max component initial, final = 0.175137 0.000198544 Final line search alpha, max atom move = 1 0.000198544 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12484 | 0.12484 | 0.12484 | 0.0 | 66.26 Neigh | 0.037547 | 0.037547 | 0.037547 | 0.0 | 19.93 Comm | 0.0064318 | 0.0064318 | 0.0064318 | 0.0 | 3.41 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.16 Other | | 0.01924 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 44 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 : 23425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23425 -439.25968 -439.25968 110.56097 52.335296 145.93211 133.41549 -439.25968 0 23500 -439.2598 -439.2598 2.2690714 2.8620441 0.95813297 2.9870371 -439.2598 0 23600 -439.2598 -439.2598 0.1103431 0.091866495 0.12143174 0.11773107 -439.2598 0 23700 -439.2598 -439.2598 0.04684347 0.039850913 0.094353927 0.0063255704 -439.2598 0 23800 -439.2598 -439.2598 0.0042512012 0.0048271858 0.0031171169 0.004809301 -439.2598 0 23900 -439.2598 -439.2598 0.00043490177 0.0016598141 6.2246425e-05 -0.00041735516 -439.2598 0 24000 -439.2598 -439.2598 0.0047404227 0.006213319 0.0027577851 0.0052501641 -439.2598 0 24100 -439.2598 -439.2598 0.00038023983 0.00017888713 -0.00014300246 0.0011048348 -439.2598 0 24200 -439.2598 -439.2598 1.2577413e-06 3.7015126e-06 -1.4803886e-05 1.4875597e-05 -439.2598 0 24300 -439.2598 -439.2598 1.3326077e-08 1.0662685e-08 1.6244061e-08 1.3071484e-08 -439.2598 0 24387 -439.2598 -439.2598 -8.3349906e-10 -3.7348742e-09 -1.2256477e-09 2.4600247e-09 -439.2598 0 Loop time of 0.47082 on 1 procs for 962 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 = -439.259683118 -439.259798333 -439.259798333 Force two-norm initial, final = 0.254665 6.83206e-12 Force max component initial, final = 0.179481 4.59395e-12 Final line search alpha, max atom move = 1 4.59395e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36094 | 0.36094 | 0.36094 | 0.0 | 76.66 Neigh | 0.010965 | 0.010965 | 0.010965 | 0.0 | 2.33 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 3.66 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.20 Other | | 0.0806 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 43 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 : 24387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24387 -439.24838 -439.24838 113.36094 55.438572 149.08127 135.56297 -439.24838 0 24400 -439.24848 -439.24848 -70.901548 -39.006333 -70.919902 -102.77841 -439.24848 0 24500 -439.2485 -439.2485 0.15528249 -0.29672324 0.66966694 0.092903773 -439.2485 0 24600 -439.2485 -439.2485 -0.039004112 -0.17036887 0.058399367 -0.0050428357 -439.2485 0 24700 -439.2485 -439.2485 -0.23487282 -0.28320145 -0.10024674 -0.32117028 -439.2485 0 24800 -439.2485 -439.2485 -0.024412669 -0.10866735 -0.064113307 0.09954265 -439.2485 0 24900 -439.2485 -439.2485 -0.0015698277 -0.0014058089 -0.0010627754 -0.0022408988 -439.2485 0 25000 -439.2485 -439.2485 -0.00038555175 -0.00043580061 4.9747966e-05 -0.00077060262 -439.2485 0 25100 -439.2485 -439.2485 8.0727354e-05 7.2206832e-05 9.6474421e-05 7.3500808e-05 -439.2485 0 25200 -439.2485 -439.2485 -7.2145307e-09 -2.9533673e-08 -4.2015847e-10 8.3102389e-09 -439.2485 0 25226 -439.2485 -439.2485 -1.0829921e-10 8.2599808e-11 -1.3736027e-08 1.332853e-08 -439.2485 0 Loop time of 0.518726 on 1 procs for 839 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 = -439.24837507 -439.248495544 -439.248495544 Force two-norm initial, final = 0.260199 2.50421e-11 Force max component initial, final = 0.183365 1.68948e-11 Final line search alpha, max atom move = 1 1.68948e-11 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4109 | 0.4109 | 0.4109 | 0.0 | 79.21 Neigh | 0.026223 | 0.026223 | 0.026223 | 0.0 | 5.06 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 3.02 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.16 Other | | 0.06495 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 56 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 : 25226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25226 -439.23682 -439.23682 116.21667 58.695872 152.26295 137.6912 -439.23682 0 25300 -439.23694 -439.23694 -1.6086645 -2.4744351 -1.2572479 -1.0943105 -439.23694 0 25400 -439.23694 -439.23694 0.45497177 0.51081242 0.788615 0.065487894 -439.23694 0 25500 -439.23694 -439.23694 0.11294534 -0.052941152 0.26196216 0.12981501 -439.23694 0 25600 -439.23694 -439.23694 -0.13347664 -0.036215041 -0.12672245 -0.23749242 -439.23694 0 25700 -439.23694 -439.23694 -0.001591009 -0.011882031 -0.0092462282 0.016355232 -439.23694 0 25800 -439.23694 -439.23694 0.058679272 0.051859252 0.06994291 0.054235656 -439.23694 0 25900 -439.23694 -439.23694 -0.0043634054 -0.0085200882 0.011565858 -0.016135986 -439.23694 0 26000 -439.23694 -439.23694 1.625905e-05 2.4182179e-05 1.9874492e-05 4.7204786e-06 -439.23694 0 26100 -439.23694 -439.23694 2.9373727e-08 -2.6678726e-09 4.4425729e-09 8.6346482e-08 -439.23694 0 26126 -439.23694 -439.23694 6.1320531e-08 9.0760288e-08 2.3053317e-08 7.0147988e-08 -439.23694 0 Loop time of 0.432447 on 1 procs for 900 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 = -439.236817596 -439.236943363 -439.236943363 Force two-norm initial, final = 0.265815 1.44857e-10 Force max component initial, final = 0.187291 1.1165e-10 Final line search alpha, max atom move = 1 1.1165e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34444 | 0.34444 | 0.34444 | 0.0 | 79.65 Neigh | 0.017035 | 0.017035 | 0.017035 | 0.0 | 3.94 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 3.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.20 Other | | 0.05296 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 26126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26126 -439.22504 -439.22504 118.99103 61.973255 155.3483 139.65153 -439.22504 0 26200 -439.22517 -439.22517 2.5782757 6.8245297 3.0388661 -2.1285686 -439.22517 0 26300 -439.22517 -439.22517 0.1004817 -0.2523965 -0.091245273 0.64508687 -439.22517 0 26400 -439.22517 -439.22517 -0.32107002 -0.24634602 -0.25543775 -0.4614263 -439.22517 0 26500 -439.22517 -439.22517 0.027993662 0.024494165 0.071820109 -0.012333287 -439.22517 0 26600 -439.22517 -439.22517 2.5738661e-06 5.4573924e-05 -1.3697994e-05 -3.3154332e-05 -439.22517 0 26652 -439.22517 -439.22517 4.6958188e-05 6.4249522e-06 6.0829863e-05 7.3619748e-05 -439.22517 0 Loop time of 0.388036 on 1 procs for 526 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 = -439.225039571 -439.22517082 -439.22517082 Force two-norm initial, final = 0.271246 1.19565e-07 Force max component initial, final = 0.191098 9.05653e-08 Final line search alpha, max atom move = 1 9.05653e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27847 | 0.27847 | 0.27847 | 0.0 | 71.77 Neigh | 0.024207 | 0.024207 | 0.024207 | 0.0 | 6.24 Comm | 0.010571 | 0.010571 | 0.010571 | 0.0 | 2.72 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.13 Other | | 0.07417 | | | 19.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 26652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26652 -439.21307 -439.21307 121.69096 65.274906 158.34116 141.45682 -439.21307 0 26700 -439.2132 -439.2132 -1.8571859 -2.7494241 -1.2967027 -1.5254308 -439.2132 0 26800 -439.21321 -439.21321 0.30502109 0.42484612 0.38567629 0.10454085 -439.21321 0 26900 -439.21321 -439.21321 0.014232764 -0.086514639 0.089706522 0.039506409 -439.21321 0 27000 -439.21321 -439.21321 -0.0073523267 -0.041638264 -0.031838192 0.051419476 -439.21321 0 27004 -439.21321 -439.21321 -0.0054608202 -0.054507893 0.016716412 0.02140902 -439.21321 0 Loop time of 0.173405 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 = -439.213071254 -439.213208237 -439.213208237 Force two-norm initial, final = 0.27651 9.82502e-05 Force max component initial, final = 0.194793 6.70627e-05 Final line search alpha, max atom move = 1 6.70627e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13377 | 0.13377 | 0.13377 | 0.0 | 77.14 Neigh | 0.011763 | 0.011763 | 0.011763 | 0.0 | 6.78 Comm | 0.0071156 | 0.0071156 | 0.0071156 | 0.0 | 4.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.18 Other | | 0.02038 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 27004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27004 -439.20094 -439.20094 123.95055 68.160436 160.84766 142.84356 -439.20094 0 27100 -439.20109 -439.20109 2.7786491 3.0549964 4.2262586 1.0546922 -439.20109 0 27200 -439.20109 -439.20109 -0.002276937 -0.10115527 -0.0081859918 0.10251045 -439.20109 0 27300 -439.20109 -439.20109 -0.0003373534 0.0065488794 -0.0013554837 -0.0062054559 -439.20109 0 27400 -439.20109 -439.20109 -0.00011295533 2.0599992e-05 -0.00025019057 -0.0001092754 -439.20109 0 27500 -439.20109 -439.20109 3.7834963e-08 -3.1303272e-08 6.2063798e-08 8.2744364e-08 -439.20109 0 27600 -439.20109 -439.20109 5.7132128e-09 1.0877784e-08 6.6830552e-10 5.5935489e-09 -439.20109 0 27674 -439.20109 -439.20109 2.3270149e-08 2.7994189e-08 5.308906e-08 -1.1272802e-08 -439.20109 0 Loop time of 0.301086 on 1 procs for 670 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 = -439.2009447 -439.201087414 -439.201087414 Force two-norm initial, final = 0.280885 7.5228e-11 Force max component initial, final = 0.19789 6.53153e-11 Final line search alpha, max atom move = 1 6.53153e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23657 | 0.23657 | 0.23657 | 0.0 | 78.57 Neigh | 0.015944 | 0.015944 | 0.015944 | 0.0 | 5.30 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 3.97 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.20 Other | | 0.03591 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 27674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27674 -439.1887 -439.1887 123.06231 67.928417 159.72723 141.53127 -439.1887 0 27700 -439.18883 -439.18883 4.3351358 4.3455061 3.2905358 5.3693654 -439.18883 0 27800 -439.18885 -439.18885 -0.63162352 0.38490103 -0.61484029 -1.6649313 -439.18885 0 27900 -439.18885 -439.18885 0.26853515 -0.25173809 0.36573086 0.69161267 -439.18885 0 28000 -439.18885 -439.18885 0.034430872 0.075354722 0.027847002 9.0892374e-05 -439.18885 0 28100 -439.18885 -439.18885 0.00054553184 -0.0161766 0.018424303 -0.00061110782 -439.18885 0 28200 -439.18885 -439.18885 1.6590242e-05 8.9961479e-06 2.4945196e-05 1.5829382e-05 -439.18885 0 28242 -439.18885 -439.18885 6.9608883e-08 -3.2335678e-07 -5.337809e-07 1.0659643e-06 -439.18885 0 Loop time of 0.245366 on 1 procs for 568 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 = -439.188702716 -439.18884617 -439.18884617 Force two-norm initial, final = 0.278761 4.66492e-09 Force max component initial, final = 0.196526 1.3116e-09 Final line search alpha, max atom move = 1 1.3116e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19465 | 0.19465 | 0.19465 | 0.0 | 79.33 Neigh | 0.011519 | 0.011519 | 0.011519 | 0.0 | 4.69 Comm | 0.0096512 | 0.0096512 | 0.0096512 | 0.0 | 3.93 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.05 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.22 Other | | 0.02889 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 43 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 : 28242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28242 -439.1764 -439.1764 120.71633 66.279799 156.91973 138.94945 -439.1764 0 28300 -439.17653 -439.17653 -1.6177482 -1.0144965 -1.679342 -2.1594062 -439.17653 0 28400 -439.17654 -439.17654 -0.23944159 0.012309233 -0.1541073 -0.5765267 -439.17654 0 28500 -439.17654 -439.17654 -0.32673577 -0.75134407 0.14586279 -0.37472604 -439.17654 0 28600 -439.17654 -439.17654 -0.20407491 -0.68059805 0.49052334 -0.42215001 -439.17654 0 28700 -439.17654 -439.17654 -0.072364826 -0.086926137 -0.14810691 0.017938566 -439.17654 0 28737 -439.17654 -439.17654 0.025034973 0.025561914 0.05048068 -0.00093767622 -439.17654 0 Loop time of 0.210673 on 1 procs for 495 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 = -439.176395611 -439.176536978 -439.176536978 Force two-norm initial, final = 0.273617 7.86131e-05 Force max component initial, final = 0.193086 6.21154e-05 Final line search alpha, max atom move = 1 6.21154e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16606 | 0.16606 | 0.16606 | 0.0 | 78.82 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 5.54 Comm | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 3.95 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.04 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.19 Other | | 0.02414 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 28737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28737 -439.16408 -439.16408 118.46891 64.907667 154.1711 136.32795 -439.16408 0 28800 -439.16421 -439.16421 0.74698844 0.92989685 -4.2634426 5.5745111 -439.16421 0 28900 -439.16421 -439.16421 -0.16748429 -0.40296659 -0.64309865 0.54361236 -439.16421 0 29000 -439.16422 -439.16422 0.43834622 1.1828272 0.15213739 -0.019925965 -439.16422 0 29100 -439.16422 -439.16422 -0.0051737254 -0.0054239733 -0.0050308967 -0.0050663064 -439.16422 0 29200 -439.16422 -439.16422 0.00045322592 0.00011975656 0.00049740697 0.00074251424 -439.16422 0 29300 -439.16422 -439.16422 -3.7093252e-07 3.2141254e-06 -2.1046614e-07 -4.1164568e-06 -439.16422 0 29400 -439.16422 -439.16422 -1.0189433e-08 -1.5382046e-08 -4.8015988e-08 3.2829734e-08 -439.16422 0 29500 -439.16422 -439.16422 4.0896202e-09 -7.8682573e-09 1.0337365e-08 9.7997529e-09 -439.16422 0 29600 -439.16422 -439.16422 5.1724971e-10 1.060657e-09 6.6043955e-10 -1.6934742e-10 -439.16422 0 29609 -439.16422 -439.16422 9.2134704e-10 -8.1511528e-10 8.5657274e-10 2.7225837e-09 -439.16422 0 Loop time of 0.394529 on 1 procs for 872 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 = -439.164075437 -439.164215178 -439.164215178 Force two-norm initial, final = 0.268604 3.8201e-12 Force max component initial, final = 0.189717 3.35046e-12 Final line search alpha, max atom move = 1 3.35046e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31174 | 0.31174 | 0.31174 | 0.0 | 79.02 Neigh | 0.018411 | 0.018411 | 0.018411 | 0.0 | 4.67 Comm | 0.015761 | 0.015761 | 0.015761 | 0.0 | 3.99 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.04 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.20 Other | | 0.04768 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 29609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29609 -439.1518 -439.1518 116.25062 63.73866 151.33542 133.67777 -439.1518 0 29700 -439.15193 -439.15193 -4.8476818 -0.29727375 -8.8808962 -5.3648754 -439.15193 0 29800 -439.15194 -439.15194 -0.27004376 -0.11183355 -0.37356681 -0.32473092 -439.15194 0 29900 -439.15194 -439.15194 0.083206089 0.04020221 0.11270896 0.096707097 -439.15194 0 30000 -439.15194 -439.15194 0.0010567414 0.013277843 -0.0080263307 -0.0020812878 -439.15194 0 30100 -439.15194 -439.15194 0.00016879237 -0.00019464048 0.00068178577 1.9231832e-05 -439.15194 0 30200 -439.15194 -439.15194 3.635646e-05 4.8190405e-05 2.2604495e-05 3.8274482e-05 -439.15194 0 30257 -439.15194 -439.15194 -4.3932179e-07 -9.7113668e-07 2.0807635e-06 -2.4275922e-06 -439.15194 0 Loop time of 0.280957 on 1 procs for 648 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 = -439.151798148 -439.15193641 -439.15193641 Force two-norm initial, final = 0.263576 4.13524e-09 Force max component initial, final = 0.186242 2.98766e-09 Final line search alpha, max atom move = 1 2.98766e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22321 | 0.22321 | 0.22321 | 0.0 | 79.45 Neigh | 0.011677 | 0.011677 | 0.011677 | 0.0 | 4.16 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 4.04 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.04 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.19 Other | | 0.03407 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 30257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30257 -439.13962 -439.13962 114.14472 62.850699 148.57118 131.01229 -439.13962 0 30300 -439.13975 -439.13975 -17.727634 -30.312272 0.42576421 -23.296396 -439.13975 0 30400 -439.13976 -439.13976 -1.1037235 0.35163794 -1.288998 -2.3738103 -439.13976 0 30500 -439.13976 -439.13976 -0.050262456 -0.26150842 0.10342341 0.0072976408 -439.13976 0 30582 -439.13976 -439.13976 -0.0056943035 -0.0118217 -0.0075062137 0.0022450029 -439.13976 0 Loop time of 0.161288 on 1 procs for 325 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.139619383 -439.139756749 -439.139756749 Force two-norm initial, final = 0.258712 2.31632e-05 Force max component initial, final = 0.182854 1.45509e-05 Final line search alpha, max atom move = 1 1.45509e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12239 | 0.12239 | 0.12239 | 0.0 | 75.88 Neigh | 0.013471 | 0.013471 | 0.013471 | 0.0 | 8.35 Comm | 0.0065727 | 0.0065727 | 0.0065727 | 0.0 | 4.08 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.19 Other | | 0.0185 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 53 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 : 30582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30582 -439.1276 -439.1276 112.12878 62.211572 145.82852 128.34625 -439.1276 0 30600 -439.12771 -439.12771 24.141736 27.044037 55.508114 -10.126943 -439.12771 0 30700 -439.12773 -439.12773 -1.2460633 -1.6389988 0.83393854 -2.9331297 -439.12773 0 30800 -439.12773 -439.12773 0.011094324 -0.58753379 -0.16715603 0.78797279 -439.12773 0 30900 -439.12773 -439.12773 0.021762274 0.0068538586 0.0066531912 0.051779771 -439.12773 0 31000 -439.12773 -439.12773 -0.00010015336 0.00045023074 -0.0014055372 0.00065484633 -439.12773 0 31100 -439.12773 -439.12773 -7.7479426e-07 -3.7601465e-06 -9.8828562e-07 2.4240493e-06 -439.12773 0 31182 -439.12773 -439.12773 -8.4851431e-08 -1.3436764e-07 -1.3666144e-07 1.6474792e-08 -439.12773 0 Loop time of 0.280868 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 = -439.127595885 -439.12773284 -439.12773284 Force two-norm initial, final = 0.253968 3.56261e-10 Force max component initial, final = 0.179492 1.6821e-10 Final line search alpha, max atom move = 1 1.6821e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21628 | 0.21628 | 0.21628 | 0.0 | 77.01 Neigh | 0.019398 | 0.019398 | 0.019398 | 0.0 | 6.91 Comm | 0.011768 | 0.011768 | 0.011768 | 0.0 | 4.19 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.20 Other | | 0.03276 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 31182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31182 -439.11579 -439.11579 109.06828 60.628162 141.82662 124.75006 -439.11579 0 31200 -439.1159 -439.1159 -40.990995 -33.088377 -0.19646711 -89.688141 -439.1159 0 31300 -439.11592 -439.11592 5.8956223 10.989268 7.9722448 -1.2746459 -439.11592 0 31400 -439.11592 -439.11592 0.0049250212 0.011574858 -0.012136293 0.015336499 -439.11592 0 31500 -439.11592 -439.11592 -0.0034633375 0.021966511 -0.0093766863 -0.022979837 -439.11592 0 31600 -439.11592 -439.11592 6.8653716e-08 4.0209862e-05 3.8383884e-05 -7.8387785e-05 -439.11592 0 31700 -439.11592 -439.11592 -3.3948332e-08 -3.4610962e-07 -2.6005125e-07 5.0431587e-07 -439.11592 0 31702 -439.11592 -439.11592 -8.9651436e-06 -9.6759896e-06 -7.7503238e-06 -9.4691175e-06 -439.11592 0 Loop time of 0.234009 on 1 procs for 520 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 = -439.115786531 -439.115922402 -439.115922402 Force two-norm initial, final = 0.247019 1.92221e-08 Force max component initial, final = 0.174579 1.19117e-08 Final line search alpha, max atom move = 1 1.19117e-08 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18112 | 0.18112 | 0.18112 | 0.0 | 77.40 Neigh | 0.015615 | 0.015615 | 0.015615 | 0.0 | 6.67 Comm | 0.0096319 | 0.0096319 | 0.0096319 | 0.0 | 4.12 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.17 Other | | 0.02715 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 31702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31702 -439.10426 -439.10426 102.88747 55.924088 134.19641 118.54191 -439.10426 0 31800 -439.10439 -439.10439 -1.2622997 -2.1256035 -0.84567066 -0.81562509 -439.10439 0 31900 -439.10439 -439.10439 0.077001529 0.12788551 -0.10950624 0.21262532 -439.10439 0 32000 -439.10439 -439.10439 -0.0087072391 0.045428766 0.063280479 -0.13483096 -439.10439 0 32100 -439.10439 -439.10439 0.00026387335 0.012345668 -0.011000101 -0.00055394708 -439.10439 0 32200 -439.10439 -439.10439 -3.4668517e-05 -5.1280756e-05 6.1859578e-05 -0.00011458437 -439.10439 0 32284 -439.10439 -439.10439 3.4415664e-07 1.0599833e-05 9.5415595e-07 -1.0521519e-05 -439.10439 0 Loop time of 0.251783 on 1 procs for 582 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 = -439.104264091 -439.10439329 -439.10439329 Force two-norm initial, final = 0.233601 1.96382e-08 Force max component initial, final = 0.1652 1.305e-08 Final line search alpha, max atom move = 1 1.305e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20093 | 0.20093 | 0.20093 | 0.0 | 79.80 Neigh | 0.01057 | 0.01057 | 0.01057 | 0.0 | 4.20 Comm | 0.0098417 | 0.0098417 | 0.0098417 | 0.0 | 3.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.18 Other | | 0.02991 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 32284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32284 -439.0931 -439.0931 96.385059 51.097351 126.0799 111.97793 -439.0931 0 32300 -439.0932 -439.0932 -6.3657597 3.7915076 3.4542268 -26.343013 -439.0932 0 32400 -439.09322 -439.09322 -0.10391884 -0.89477474 1.2270084 -0.64399016 -439.09322 0 32500 -439.09322 -439.09322 0.068445641 -0.43717737 0.23793357 0.40458073 -439.09322 0 32593 -439.09322 -439.09322 -0.0067881724 -0.0084746262 0.026256742 -0.038146633 -439.09322 0 Loop time of 0.142984 on 1 procs for 309 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 = -439.093102256 -439.093224307 -439.093224307 Force two-norm initial, final = 0.219435 7.05028e-05 Force max component initial, final = 0.15522 4.69651e-05 Final line search alpha, max atom move = 1 4.69651e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10423 | 0.10423 | 0.10423 | 0.0 | 72.89 Neigh | 0.017131 | 0.017131 | 0.017131 | 0.0 | 11.98 Comm | 0.006005 | 0.006005 | 0.006005 | 0.0 | 4.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.16 Other | | 0.01534 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 32593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32593 -439.08238 -439.08238 90.163569 46.761469 118.1724 105.55684 -439.08238 0 32600 -439.08245 -439.08245 -90.29808 -70.067068 -24.941297 -175.88588 -439.08245 0 32700 -439.08249 -439.08249 -0.86970177 -0.26581478 -0.94557142 -1.3977191 -439.08249 0 32800 -439.08249 -439.08249 0.57788795 0.64573673 0.68966811 0.398259 -439.08249 0 32900 -439.08249 -439.08249 0.021984611 0.013561327 0.014319625 0.038072882 -439.08249 0 33000 -439.08249 -439.08249 0.00012228295 0.00014665099 9.5527913e-05 0.00012466996 -439.08249 0 33100 -439.08249 -439.08249 7.1830217e-08 -2.29563e-07 4.1854406e-07 2.6509596e-08 -439.08249 0 33200 -439.08249 -439.08249 -8.4789768e-09 -1.5176165e-08 -1.6078702e-08 5.8179359e-09 -439.08249 0 33206 -439.08249 -439.08249 -1.3669811e-08 -3.3450043e-08 3.064e-09 -1.0623391e-08 -439.08249 0 Loop time of 0.254527 on 1 procs for 613 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 = -439.082378672 -439.082493605 -439.082493605 Force two-norm initial, final = 0.205759 4.38284e-11 Force max component initial, final = 0.145496 4.11882e-11 Final line search alpha, max atom move = 1 4.11882e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19966 | 0.19966 | 0.19966 | 0.0 | 78.44 Neigh | 0.014503 | 0.014503 | 0.014503 | 0.0 | 5.70 Comm | 0.010232 | 0.010232 | 0.010232 | 0.0 | 4.02 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.05 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.18 Other | | 0.02954 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 33206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33206 -439.07217 -439.07217 84.334655 42.909927 110.45114 99.6429 -439.07217 0 33300 -439.07227 -439.07227 9.5526409 15.192468 6.7827372 6.682717 -439.07227 0 33400 -439.07228 -439.07228 -0.16366562 0.2085645 -1.0109672 0.31140584 -439.07228 0 33500 -439.07228 -439.07228 -0.016572021 0.050841464 -0.11703135 0.016473828 -439.07228 0 33584 -439.07228 -439.07228 -0.00013289139 -8.5954525e-05 -0.00022817004 -8.45496e-05 -439.07228 0 Loop time of 0.177346 on 1 procs for 378 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 = -439.072169534 -439.072276709 -439.072276709 Force two-norm initial, final = 0.192839 1.19428e-06 Force max component initial, final = 0.136 2.80956e-07 Final line search alpha, max atom move = 1 2.80956e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13826 | 0.13826 | 0.13826 | 0.0 | 77.96 Neigh | 0.01053 | 0.01053 | 0.01053 | 0.0 | 5.94 Comm | 0.0071061 | 0.0071061 | 0.0071061 | 0.0 | 4.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.19 Other | | 0.02108 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 Neighbor list builds = 45 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 : 33584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33584 -439.06255 -439.06255 78.689235 39.481306 102.84468 93.741713 -439.06255 0 33600 -439.06263 -439.06263 -12.679286 -9.4893311 -14.709859 -13.838668 -439.06263 0 33700 -439.06265 -439.06265 1.3597332 2.7336352 0.87765573 0.46790868 -439.06265 0 33800 -439.06265 -439.06265 0.19036288 0.45743861 -0.017426415 0.13107643 -439.06265 0 33900 -439.06265 -439.06265 0.03849478 -0.026521448 0.032850745 0.10915504 -439.06265 0 34000 -439.06265 -439.06265 0.0050907014 0.00055129988 0.00905028 0.0056705243 -439.06265 0 34100 -439.06265 -439.06265 -4.9462901e-07 7.3540347e-06 -4.7183027e-06 -4.119619e-06 -439.06265 0 34200 -439.06265 -439.06265 -2.558047e-07 1.9323794e-06 1.7166369e-06 -4.4164303e-06 -439.06265 0 34300 -439.06265 -439.06265 2.6440697e-08 1.8756643e-08 1.2219893e-07 -6.1633478e-08 -439.06265 0 34400 -439.06265 -439.06265 -1.0179043e-08 -2.2108644e-08 -3.6224911e-09 -4.8059943e-09 -439.06265 0 34436 -439.06265 -439.06265 -1.0083563e-09 -4.0941424e-10 -9.7457698e-10 -1.6410778e-09 -439.06265 0 Loop time of 0.390958 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 = -439.062548177 -439.06264815 -439.06264815 Force two-norm initial, final = 0.180184 2.52741e-12 Force max component initial, final = 0.126644 2.0209e-12 Final line search alpha, max atom move = 1 2.0209e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31098 | 0.31098 | 0.31098 | 0.0 | 79.54 Neigh | 0.014659 | 0.014659 | 0.014659 | 0.0 | 3.75 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 3.94 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.19 Other | | 0.04901 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8562 ave 8562 max 8562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8562 Ave neighs/atom = 73.8103 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 : 34436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34436 -439.05359 -439.05359 73.242223 36.4871 95.337739 87.90183 -439.05359 0 34500 -439.05368 -439.05368 -2.1354645 -4.6426953 -3.3729143 1.609216 -439.05368 0 34600 -439.05368 -439.05368 1.6871065 1.2050168 0.6437866 3.212516 -439.05368 0 34700 -439.05368 -439.05368 0.075523677 0.024317663 0.10436741 0.097885958 -439.05368 0 34800 -439.05368 -439.05368 0.00044745791 0.0012655279 -0.00058650257 0.00066334837 -439.05368 0 34900 -439.05368 -439.05368 4.07323e-08 -1.7564827e-06 -5.448891e-07 2.4235687e-06 -439.05368 0 35000 -439.05368 -439.05368 1.1179886e-10 5.785884e-09 -1.4130591e-09 -4.0374283e-09 -439.05368 0 35097 -439.05368 -439.05368 1.1318275e-09 1.6779186e-09 4.1176258e-09 -2.4000619e-09 -439.05368 0 Loop time of 0.326951 on 1 procs for 661 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 = -439.053588587 -439.053681737 -439.053681737 Force two-norm initial, final = 0.16782 6.65951e-12 Force max component initial, final = 0.117408 5.071e-12 Final line search alpha, max atom move = 1 5.071e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26322 | 0.26322 | 0.26322 | 0.0 | 80.51 Neigh | 0.0081062 | 0.0081062 | 0.0081062 | 0.0 | 2.48 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 3.88 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.21 Other | | 0.0421 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 35097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35097 -439.04536 -439.04536 67.999948 33.928128 87.93872 82.132996 -439.04536 0 35100 -439.04537 -439.04537 7.6289845 10.482464 8.3930238 4.0114653 -439.04537 0 35200 -439.04545 -439.04545 0.29859396 -0.41471662 0.67363129 0.63686721 -439.04545 0 35300 -439.04545 -439.04545 -0.14339546 -0.39910353 0.1922696 -0.22335244 -439.04545 0 35400 -439.04545 -439.04545 -0.0042718385 -0.007333116 -0.0034827261 -0.0019996735 -439.04545 0 35500 -439.04545 -439.04545 -9.0905551e-06 -6.5675436e-06 -0.00016292001 0.00014221589 -439.04545 0 35600 -439.04545 -439.04545 2.7784974e-07 4.3044438e-07 5.6688786e-07 -1.6378302e-07 -439.04545 0 35700 -439.04545 -439.04545 8.3454718e-09 3.4759168e-08 5.3074347e-09 -1.5030187e-08 -439.04545 0 35777 -439.04545 -439.04545 -3.7144618e-09 -2.4009611e-08 -1.212583e-08 2.4992055e-08 -439.04545 0 Loop time of 0.296741 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 = -439.045363878 -439.045450622 -439.045450622 Force two-norm initial, final = 0.155761 4.61005e-11 Force max component initial, final = 0.108304 3.07809e-11 Final line search alpha, max atom move = 1 3.07809e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23602 | 0.23602 | 0.23602 | 0.0 | 79.54 Neigh | 0.012493 | 0.012493 | 0.012493 | 0.0 | 4.21 Comm | 0.011981 | 0.011981 | 0.011981 | 0.0 | 4.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.19 Other | | 0.03558 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 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 : 35777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35777 -439.03795 -439.03795 62.967591 31.807934 80.650736 76.444103 -439.03795 0 35800 -439.03801 -439.03801 -24.582768 -20.924505 -48.177884 -4.6459145 -439.03801 0 35900 -439.03803 -439.03803 0.60270605 -0.10247101 0.87434325 1.0362459 -439.03803 0 36000 -439.03803 -439.03803 -0.2326933 -0.26147409 0.030952728 -0.46755853 -439.03803 0 36100 -439.03803 -439.03803 -0.034075303 -0.080468009 0.011574385 -0.033332283 -439.03803 0 36200 -439.03803 -439.03803 -0.0086683673 -0.034157172 0.0015922925 0.0065597776 -439.03803 0 36300 -439.03803 -439.03803 -5.7938194e-06 2.0082076e-06 -4.7818958e-06 -1.460777e-05 -439.03803 0 36306 -439.03803 -439.03803 -1.1239892e-05 -2.3226453e-05 -3.2291386e-05 2.1798164e-05 -439.03803 0 Loop time of 0.244523 on 1 procs for 529 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 = -439.037946568 -439.038027363 -439.038027363 Force two-norm initial, final = 0.14402 6.2148e-08 Force max component initial, final = 0.0993359 3.97741e-08 Final line search alpha, max atom move = 1 3.97741e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19083 | 0.19083 | 0.19083 | 0.0 | 78.04 Neigh | 0.013114 | 0.013114 | 0.013114 | 0.0 | 5.36 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 4.17 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.07 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.20 Other | | 0.02973 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 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 : 36306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36306 -439.03141 -439.03141 58.181059 30.132346 73.543596 70.867234 -439.03141 0 36400 -439.03148 -439.03148 6.9573369 8.7936854 4.7128475 7.3654779 -439.03148 0 36500 -439.03148 -439.03148 -0.67103192 -0.7943085 -0.27328608 -0.94550116 -439.03148 0 36600 -439.03148 -439.03148 -0.092000488 -0.085906198 -0.07488907 -0.1152062 -439.03148 0 36623 -439.03148 -439.03148 0.0048751401 0.017627716 -0.007338821 0.004336525 -439.03148 0 Loop time of 0.151694 on 1 procs for 317 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 = -439.031408607 -439.031484001 -439.031484001 Force two-norm initial, final = 0.132693 2.62837e-05 Force max component initial, final = 0.0905888 2.17149e-05 Final line search alpha, max atom move = 1 2.17149e-05 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11764 | 0.11764 | 0.11764 | 0.0 | 77.55 Neigh | 0.0099287 | 0.0099287 | 0.0099287 | 0.0 | 6.55 Comm | 0.0062323 | 0.0062323 | 0.0062323 | 0.0 | 4.11 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.04 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.20 Other | | 0.01754 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 42 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 : 36623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36623 -439.02582 -439.02582 52.55049 27.960179 65.301072 64.390218 -439.02582 0 36700 -439.02588 -439.02588 -0.64531192 -4.4185154 -4.0747303 6.5573099 -439.02588 0 36800 -439.02589 -439.02589 0.65472946 0.80524441 0.65231436 0.5066296 -439.02589 0 36900 -439.02589 -439.02589 -0.27310487 -0.45233443 -0.27437667 -0.092603503 -439.02589 0 36912 -439.02589 -439.02589 -0.097888169 -0.046491763 -0.10031956 -0.14685318 -439.02589 0 Loop time of 0.134936 on 1 procs for 289 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 = -439.025819887 -439.025886489 -439.025886489 Force two-norm initial, final = 0.119502 0.000242682 Force max component initial, final = 0.0804418 0.000180908 Final line search alpha, max atom move = 1 0.000180908 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10414 | 0.10414 | 0.10414 | 0.0 | 77.18 Neigh | 0.0095208 | 0.0095208 | 0.0095208 | 0.0 | 7.06 Comm | 0.005553 | 0.005553 | 0.005553 | 0.0 | 4.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.18 Other | | 0.01543 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 36912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36912 -439.0212 -439.0212 41.200193 20.581756 50.711008 52.307814 -439.0212 0 37000 -439.02125 -439.02125 -0.97111432 -1.7305906 -1.5022261 0.31947373 -439.02125 0 37100 -439.02125 -439.02125 -0.032593039 -0.082717991 -0.0080419422 -0.0070191852 -439.02125 0 37200 -439.02125 -439.02125 -0.05163805 0.17382597 -0.14356025 -0.18517988 -439.02125 0 37300 -439.02125 -439.02125 -0.0022948242 -0.0020377116 -0.0018751124 -0.0029716487 -439.02125 0 37400 -439.02125 -439.02125 -8.7918243e-07 2.8745082e-06 -3.8576605e-06 -1.6543951e-06 -439.02125 0 37500 -439.02125 -439.02125 1.4173029e-08 -7.4634179e-07 7.8698424e-07 1.8766309e-09 -439.02125 0 37600 -439.02125 -439.02125 4.6921391e-08 1.8436325e-08 3.3548466e-08 8.8779383e-08 -439.02125 0 37700 -439.02125 -439.02125 -7.8754767e-09 -6.1869126e-10 -1.8031369e-08 -4.9763703e-09 -439.02125 0 37800 -439.02125 -439.02125 -3.3962301e-09 -3.6040706e-10 -3.658199e-09 -6.1700841e-09 -439.02125 0 37803 -439.02125 -439.02125 -4.0983197e-09 -8.1710512e-09 -3.8165718e-09 -3.0733615e-10 -439.02125 0 Loop time of 0.398049 on 1 procs for 891 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 = -439.02120186 -439.021249041 -439.021249041 Force two-norm initial, final = 0.0945266 1.14092e-11 Force max component initial, final = 0.0644405 1.00669e-11 Final line search alpha, max atom move = 1 1.00669e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31811 | 0.31811 | 0.31811 | 0.0 | 79.92 Neigh | 0.014172 | 0.014172 | 0.014172 | 0.0 | 3.56 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 3.99 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.20 Other | | 0.04894 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 37803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37803 -439.01754 -439.01754 29.85267 12.984149 36.086403 40.487456 -439.01754 0 37900 -439.01757 -439.01757 -1.6019195 -0.61941899 -0.79395726 -3.3923822 -439.01757 0 38000 -439.01757 -439.01757 -0.0042203622 -0.36857098 0.50736794 -0.15145805 -439.01757 0 38100 -439.01757 -439.01757 0.18900889 0.32099535 0.008714207 0.2373171 -439.01757 0 38200 -439.01757 -439.01757 0.027666221 0.040522138 0.08679598 -0.044319454 -439.01757 0 38300 -439.01757 -439.01757 -0.012959297 -0.015049199 -0.0086352953 -0.015193397 -439.01757 0 38382 -439.01757 -439.01757 4.2142463e-05 0.00039531422 -0.00029109556 2.2208729e-05 -439.01757 0 Loop time of 0.246934 on 1 procs for 579 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 = -439.017536137 -439.017573475 -439.017573475 Force two-norm initial, final = 0.0700306 9.79361e-07 Force max component initial, final = 0.0498811 4.87053e-07 Final line search alpha, max atom move = 1 4.87053e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19681 | 0.19681 | 0.19681 | 0.0 | 79.70 Neigh | 0.010496 | 0.010496 | 0.010496 | 0.0 | 4.25 Comm | 0.0097632 | 0.0097632 | 0.0097632 | 0.0 | 3.95 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.18 Other | | 0.02934 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 38382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38382 -439.01485 -439.01485 18.536546 5.5052924 21.409583 28.694763 -439.01485 0 38400 -439.01488 -439.01488 -1.9598646 -3.4309297 5.1598059 -7.60847 -439.01488 0 38500 -439.01488 -439.01488 -0.19510415 -0.31957292 -0.37756978 0.11183025 -439.01488 0 38600 -439.01489 -439.01489 2.7923319 2.3377415 11.191109 -5.1518545 -439.01489 0 38700 -439.01489 -439.01489 -0.14041129 -0.052276338 -0.21609577 -0.15286178 -439.01489 0 38800 -439.01489 -439.01489 0.097643395 0.050571851 0.36900489 -0.12664655 -439.01489 0 38900 -439.01489 -439.01489 0.14964271 -0.17170763 0.37337488 0.24726086 -439.01489 0 39000 -439.01489 -439.01489 0.091041277 0.18400715 -0.03158286 0.12069954 -439.01489 0 39100 -439.01489 -439.01489 0.14888881 0.10100834 0.19209461 0.15356347 -439.01489 0 39200 -439.01489 -439.01489 0.048258952 0.065959236 0.019241497 0.059576123 -439.01489 0 39300 -439.01489 -439.01489 0.0054434572 0.0010126761 0.0086857003 0.0066319953 -439.01489 0 39400 -439.01489 -439.01489 0.01254701 0.014722424 0.0091023951 0.013816211 -439.01489 0 39500 -439.01489 -439.01489 1.4711234e-08 -6.7670918e-06 6.5889997e-06 2.2222576e-07 -439.01489 0 39600 -439.01489 -439.01489 -1.5643735e-08 6.6444828e-08 -2.3375186e-08 -9.0000849e-08 -439.01489 0 39621 -439.01489 -439.01489 2.1341179e-08 -6.4325719e-08 1.1586698e-07 1.2482277e-08 -439.01489 0 Loop time of 0.56365 on 1 procs for 1239 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 = -439.014850807 -439.014887337 -439.014887337 Force two-norm initial, final = 0.0465072 1.65132e-10 Force max component initial, final = 0.0353538 1.42758e-10 Final line search alpha, max atom move = 1 1.42758e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45959 | 0.45959 | 0.45959 | 0.0 | 81.54 Neigh | 0.0092082 | 0.0092082 | 0.0092082 | 0.0 | 1.63 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 3.82 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.04 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.20 Other | | 0.07196 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 39621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39621 -439.0132 -439.0132 7.4292352 -1.6668097 6.7816239 17.172891 -439.0132 0 39700 -439.01324 -439.01324 -1.4804373 -1.5496939 -1.493931 -1.3976871 -439.01324 0 39800 -439.01324 -439.01324 -2.0770565 -2.7266456 -5.3153513 1.8108273 -439.01324 0 39900 -439.01324 -439.01324 -0.18263733 -0.98419678 0.4509179 -0.014633103 -439.01324 0 40000 -439.01324 -439.01324 -0.2289015 -0.31042517 -0.12703616 -0.24924317 -439.01324 0 40100 -439.01324 -439.01324 -4.7482768e-05 0.00010458204 -0.00047323268 0.00022620234 -439.01324 0 40200 -439.01324 -439.01324 -6.7324068e-08 9.4192742e-06 7.8077772e-06 -1.7429024e-05 -439.01324 0 40300 -439.01324 -439.01324 -1.1988519e-07 -8.367348e-07 -1.6459371e-06 2.1230163e-06 -439.01324 0 40400 -439.01324 -439.01324 4.3498106e-08 7.3730363e-08 7.5708406e-08 -1.894445e-08 -439.01324 0 40489 -439.01324 -439.01324 2.9444678e-09 9.8956728e-10 4.3979402e-10 7.4040421e-09 -439.01324 0 Loop time of 0.367607 on 1 procs for 868 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 = -439.013198394 -439.013242782 -439.013242782 Force two-norm initial, final = 0.0268321 1.07244e-11 Force max component initial, final = 0.0211586 9.12241e-12 Final line search alpha, max atom move = 1 9.12241e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29442 | 0.29442 | 0.29442 | 0.0 | 80.09 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 3.77 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 3.93 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.18 Other | | 0.04411 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 40489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40489 -439.01264 -439.01264 1.011016 -4.4010265 -2.8921136 10.326188 -439.01264 0 40500 -439.01267 -439.01267 -39.082308 -34.703281 -59.929906 -22.613737 -439.01267 0 40600 -439.01268 -439.01268 13.049288 15.096282 11.041196 13.010386 -439.01268 0 40700 -439.01268 -439.01268 0.20389168 0.16395857 0.32040989 0.12730658 -439.01268 0 40800 -439.01268 -439.01268 0.14721278 0.16608155 0.18233445 0.093222333 -439.01268 0 40900 -439.01268 -439.01268 0.019013736 0.02151441 0.01612774 0.019399057 -439.01268 0 41000 -439.01268 -439.01268 0.0056697427 0.0065647323 0.0063956135 0.0040488824 -439.01268 0 41100 -439.01268 -439.01268 4.3395728e-05 2.9970158e-05 5.8337215e-05 4.187981e-05 -439.01268 0 41200 -439.01268 -439.01268 -2.2289224e-06 -2.6087798e-06 -2.450984e-06 -1.6270035e-06 -439.01268 0 41212 -439.01268 -439.01268 -1.0423476e-07 -1.8991118e-07 -2.4530115e-07 1.2250806e-07 -439.01268 0 Loop time of 0.307635 on 1 procs for 723 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 = -439.012636595 -439.012684497 -439.012684497 Force two-norm initial, final = 0.0204542 1.04671e-09 Force max component initial, final = 0.0127229 3.0224e-10 Final line search alpha, max atom move = 1 3.0224e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24514 | 0.24514 | 0.24514 | 0.0 | 79.69 Neigh | 0.012742 | 0.012742 | 0.012742 | 0.0 | 4.14 Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 3.92 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.19 Other | | 0.037 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 41212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41212 -439.01317 -439.01317 -3.1402886 -5.1019336 -9.9590914 5.6401592 -439.01317 0 41300 -439.01321 -439.01321 10.181512 9.9370475 11.022731 9.584756 -439.01321 0 41400 -439.01321 -439.01321 -2.5157597 -2.6459828 -3.4772332 -1.4240632 -439.01321 0 41500 -439.01322 -439.01322 -0.64859051 -0.23617142 -1.0187365 -0.69086357 -439.01322 0 41600 -439.01322 -439.01322 0.24654108 -0.058224948 0.30886098 0.4889872 -439.01322 0 41700 -439.01322 -439.01322 0.12460623 -0.041840402 0.12339208 0.29226701 -439.01322 0 41800 -439.01322 -439.01322 0.054414764 0.024724931 0.0031734677 0.13534589 -439.01322 0 41900 -439.01322 -439.01322 0.055207387 0.071455398 -0.0020008068 0.096167571 -439.01322 0 41992 -439.01322 -439.01322 0.00016134367 -0.0017749829 0.0022828386 -2.3824674e-05 -439.01322 0 Loop time of 0.339583 on 1 procs for 780 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 = -439.013167747 -439.01321538 -439.01321538 Force two-norm initial, final = 0.0213478 5.24956e-06 Force max component initial, final = 0.0122707 2.81275e-06 Final line search alpha, max atom move = 1 2.81275e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26917 | 0.26917 | 0.26917 | 0.0 | 79.26 Neigh | 0.015992 | 0.015992 | 0.015992 | 0.0 | 4.71 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 3.96 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.20 Other | | 0.04018 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 41992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41992 -439.01478 -439.01478 -8.2264817 -6.6417767 -18.11042 0.072751855 -439.01478 0 42000 -439.0148 -439.0148 -77.429353 -76.924054 -78.039937 -77.324067 -439.0148 0 42100 -439.01483 -439.01483 -1.1727182 -0.22524404 -2.4306095 -0.86230102 -439.01483 0 42200 -439.01483 -439.01483 1.0148748 1.011379 0.72616325 1.3070822 -439.01483 0 42300 -439.01483 -439.01483 -0.15601651 -0.16113496 -0.41091385 0.10399927 -439.01483 0 42400 -439.01483 -439.01483 0.00064872292 0.001828817 -0.0011788009 0.0012961527 -439.01483 0 42500 -439.01483 -439.01483 5.3307389e-06 2.7394148e-07 1.2548641e-05 3.1696342e-06 -439.01483 0 42600 -439.01483 -439.01483 1.5719111e-08 2.7309704e-08 7.3109212e-08 -5.3261583e-08 -439.01483 0 42700 -439.01483 -439.01483 4.2369354e-10 9.4531542e-10 1.0582553e-09 -7.3249005e-10 -439.01483 0 42800 -439.01483 -439.01483 5.9709015e-09 1.2207853e-08 3.6550704e-09 2.0497809e-09 -439.01483 0 42888 -439.01483 -439.01483 -1.8885083e-09 -1.6386729e-09 -3.452967e-09 -5.73885e-10 -439.01483 0 Loop time of 0.44263 on 1 procs for 896 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 = -439.014783937 -439.014828346 -439.014828346 Force two-norm initial, final = 0.0279851 4.95557e-12 Force max component initial, final = 0.0223141 4.25451e-12 Final line search alpha, max atom move = 1 4.25451e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3516 | 0.3516 | 0.3516 | 0.0 | 79.43 Neigh | 0.016712 | 0.016712 | 0.016712 | 0.0 | 3.78 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 3.96 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.05 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.21 Other | | 0.05565 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 42888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42888 -439.01744 -439.01744 -19.15816 -13.710214 -32.658959 -11.105307 -439.01744 0 42900 -439.01746 -439.01746 -4.2850148 -3.2264388 -1.3895343 -8.2390712 -439.01746 0 43000 -439.01747 -439.01747 -0.13632725 -0.36870366 -0.29656322 0.25628514 -439.01747 0 43100 -439.01747 -439.01747 0.023379539 0.060655908 0.015111129 -0.00562842 -439.01747 0 43200 -439.01747 -439.01747 -0.046890686 0.11875565 0.040692512 -0.30012022 -439.01747 0 43300 -439.01747 -439.01747 -4.4868269e-05 0.00040704181 -0.00059565449 5.4007869e-05 -439.01747 0 43400 -439.01747 -439.01747 -3.2767582e-06 -9.8227774e-06 2.3647682e-06 -2.3722655e-06 -439.01747 0 43442 -439.01747 -439.01747 -1.1943837e-07 1.034698e-07 -3.2157028e-07 -1.4021461e-07 -439.01747 0 Loop time of 0.256266 on 1 procs for 554 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 = -439.017437035 -439.017470199 -439.017470199 Force two-norm initial, final = 0.0478453 4.76361e-10 Force max component initial, final = 0.0402395 3.96213e-10 Final line search alpha, max atom move = 1 3.96213e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20028 | 0.20028 | 0.20028 | 0.0 | 78.15 Neigh | 0.014031 | 0.014031 | 0.014031 | 0.0 | 5.48 Comm | 0.010591 | 0.010591 | 0.010591 | 0.0 | 4.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.05 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.25 Other | | 0.0306 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 43442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43442 -439.02105 -439.02105 -30.641073 -21.586098 -47.66676 -22.670361 -439.02105 0 43500 -439.02108 -439.02108 -3.7427017 -3.001958 -6.0078175 -2.2183296 -439.02108 0 43600 -439.02108 -439.02108 0.22168274 0.22704357 0.19786983 0.2401348 -439.02108 0 43700 -439.02108 -439.02108 -0.17109239 -0.24703018 -0.23689845 -0.029348531 -439.02108 0 43800 -439.02108 -439.02108 -0.018781944 -0.0074891825 -0.030908737 -0.017947911 -439.02108 0 43900 -439.02108 -439.02108 -1.0702091e-05 -3.1510811e-05 -1.5055001e-05 1.4459539e-05 -439.02108 0 44000 -439.02108 -439.02108 -2.3595488e-06 -4.7941798e-06 -4.0528991e-06 1.7684327e-06 -439.02108 0 44069 -439.02108 -439.02108 5.2808219e-09 -1.6177398e-07 -2.0629588e-07 3.8391232e-07 -439.02108 0 Loop time of 0.282788 on 1 procs for 627 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 = -439.021046068 -439.021077356 -439.021077356 Force two-norm initial, final = 0.0717655 5.74424e-10 Force max component initial, final = 0.0587298 4.73e-10 Final line search alpha, max atom move = 1 4.73e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22874 | 0.22874 | 0.22874 | 0.0 | 80.89 Neigh | 0.007864 | 0.007864 | 0.007864 | 0.0 | 2.78 Comm | 0.010816 | 0.010816 | 0.010816 | 0.0 | 3.82 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.19 Other | | 0.03472 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 44069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44069 -439.02557 -439.02557 -42.130059 -29.667083 -62.678038 -34.045057 -439.02557 0 44100 -439.02561 -439.02561 1.9839898 3.4749137 0.01776314 2.4592925 -439.02561 0 44200 -439.02561 -439.02561 -0.41239376 -0.49642437 -0.50009583 -0.24066108 -439.02561 0 44300 -439.02561 -439.02561 -0.014575664 -0.3020137 0.024628877 0.23365783 -439.02561 0 44337 -439.02561 -439.02561 0.05359103 0.057796188 0.043416945 0.059559956 -439.02561 0 Loop time of 0.129399 on 1 procs for 268 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 = -439.025574097 -439.025613577 -439.025613577 Force two-norm initial, final = 0.0965882 0.000115486 Force max component initial, final = 0.0772224 7.33778e-05 Final line search alpha, max atom move = 1 7.33778e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1011 | 0.1011 | 0.1011 | 0.0 | 78.13 Neigh | 0.0077312 | 0.0077312 | 0.0077312 | 0.0 | 5.97 Comm | 0.0050871 | 0.0050871 | 0.0050871 | 0.0 | 3.93 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.05 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.19 Other | | 0.01517 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 44337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44337 -439.03101 -439.03101 -52.059166 -36.387668 -76.156854 -43.632977 -439.03101 0 44400 -439.03106 -439.03106 0.98633294 1.6282475 1.4658826 -0.13513123 -439.03106 0 44500 -439.03106 -439.03106 -2.3055083 -1.67082 -2.5073804 -2.7383244 -439.03106 0 44600 -439.03106 -439.03106 0.071489162 -0.0065538496 0.073092933 0.1479284 -439.03106 0 44700 -439.03106 -439.03106 -0.057053903 -0.24100101 -0.30291465 0.37275395 -439.03106 0 44703 -439.03106 -439.03106 0.0041456187 0.0089578355 0.0090970357 -0.0056180151 -439.03106 0 Loop time of 0.169186 on 1 procs for 366 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.031009024 -439.031061956 -439.031061956 Force two-norm initial, final = 0.118562 2.80733e-05 Force max component initial, final = 0.0938242 1.12072e-05 Final line search alpha, max atom move = 1 1.12072e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12776 | 0.12776 | 0.12776 | 0.0 | 75.51 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 8.83 Comm | 0.0069745 | 0.0069745 | 0.0069745 | 0.0 | 4.12 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.16 Other | | 0.01917 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 Neighbor list builds = 56 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 : 44703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44703 -439.03731 -439.03731 -57.044131 -38.82329 -83.999549 -48.309553 -439.03731 0 44800 -439.03737 -439.03737 -0.14207623 -0.027586464 0.70155071 -1.1001929 -439.03737 0 44900 -439.03737 -439.03737 -0.075708979 0.075687632 -0.14067151 -0.16214306 -439.03737 0 45000 -439.03737 -439.03737 -0.019689104 -0.020725347 -0.025093458 -0.013248506 -439.03737 0 45100 -439.03737 -439.03737 -8.0405421e-05 -0.00095933361 -0.0006624342 0.0013805515 -439.03737 0 45200 -439.03737 -439.03737 7.9678931e-07 7.4724272e-07 8.0105933e-07 8.4206589e-07 -439.03737 0 45224 -439.03737 -439.03737 2.9726564e-08 -4.3340763e-07 6.5362139e-07 -1.3103408e-07 -439.03737 0 Loop time of 0.218258 on 1 procs for 521 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 = -439.037312162 -439.037371244 -439.037371244 Force two-norm initial, final = 0.130203 9.82887e-10 Force max component initial, final = 0.10348 8.0519e-10 Final line search alpha, max atom move = 1 8.0519e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17614 | 0.17614 | 0.17614 | 0.0 | 80.70 Neigh | 0.007257 | 0.007257 | 0.007257 | 0.0 | 3.32 Comm | 0.0084207 | 0.0084207 | 0.0084207 | 0.0 | 3.86 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.18 Other | | 0.02598 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 45224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45224 -439.0444 -439.0444 -61.891207 -41.389467 -91.558735 -52.725419 -439.0444 0 45300 -439.04447 -439.04447 -6.3766275 -11.943823 -2.1279581 -5.0581016 -439.04447 0 45400 -439.04447 -439.04447 0.0026249574 0.0097023608 -0.029892234 0.028064745 -439.04447 0 45500 -439.04447 -439.04447 0.0043634493 0.0081212494 0.0056212434 -0.000652145 -439.04447 0 45600 -439.04447 -439.04447 -9.514228e-05 0.000182249 -0.00039301472 -7.4661115e-05 -439.04447 0 45654 -439.04447 -439.04447 3.872969e-06 2.6088157e-05 2.779941e-05 -4.2268659e-05 -439.04447 0 Loop time of 0.187169 on 1 procs for 430 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 = -439.044403523 -439.044468375 -439.044468375 Force two-norm initial, final = 0.141484 7.26651e-08 Force max component initial, final = 0.112785 5.20651e-08 Final line search alpha, max atom move = 1 5.20651e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14687 | 0.14687 | 0.14687 | 0.0 | 78.47 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 5.70 Comm | 0.0073841 | 0.0073841 | 0.0073841 | 0.0 | 3.95 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.18 Other | | 0.02185 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 45654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45654 -439.05221 -439.05221 -66.890728 -44.340074 -99.141502 -57.190607 -439.05221 0 45700 -439.05228 -439.05228 -4.220359 -5.4875038 -1.4262604 -5.7473127 -439.05228 0 45800 -439.05228 -439.05228 -2.2724671 -0.05394022 -6.1129638 -0.6504974 -439.05228 0 45900 -439.05228 -439.05228 -0.018083854 -0.0073106426 -0.025258553 -0.021682365 -439.05228 0 46000 -439.05228 -439.05228 -6.1089251e-05 -0.0024746047 0.00082808387 0.001463253 -439.05228 0 46055 -439.05228 -439.05228 -0.00065449437 -0.0006650153 -0.00061132232 -0.00068714549 -439.05228 0 Loop time of 0.193485 on 1 procs for 401 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 = -439.05220855 -439.052279418 -439.052279418 Force two-norm initial, final = 0.152995 1.40416e-06 Force max component initial, final = 0.122118 8.46346e-07 Final line search alpha, max atom move = 1 8.46346e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14875 | 0.14875 | 0.14875 | 0.0 | 76.88 Neigh | 0.013837 | 0.013837 | 0.013837 | 0.0 | 7.15 Comm | 0.0077317 | 0.0077317 | 0.0077317 | 0.0 | 4.00 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.17 Other | | 0.02277 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 46055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46055 -439.06065 -439.06065 -72.048642 -47.689768 -106.7575 -61.698662 -439.06065 0 46100 -439.06073 -439.06073 0.16924659 0.6235303 0.53034778 -0.6461383 -439.06073 0 46200 -439.06073 -439.06073 -0.19783769 0.096785768 -0.68849688 -0.0018019413 -439.06073 0 46300 -439.06073 -439.06073 0.27702676 0.36452531 0.22786902 0.23868595 -439.06073 0 46400 -439.06073 -439.06073 0.0010701475 -0.0045557605 0.0092136787 -0.0014474755 -439.06073 0 46405 -439.06073 -439.06073 -0.0013538592 -0.0002357859 0.008762367 -0.012588159 -439.06073 0 Loop time of 0.157022 on 1 procs for 350 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 = -439.060652654 -439.060729674 -439.060729674 Force two-norm initial, final = 0.164742 1.90959e-05 Force max component initial, final = 0.13149 1.55036e-05 Final line search alpha, max atom move = 1 1.55036e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12309 | 0.12309 | 0.12309 | 0.0 | 78.39 Neigh | 0.0088561 | 0.0088561 | 0.0088561 | 0.0 | 5.64 Comm | 0.0062916 | 0.0062916 | 0.0062916 | 0.0 | 4.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.18 Other | | 0.01844 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 46405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46405 -439.06966 -439.06966 -77.438049 -51.450417 -114.45173 -66.412 -439.06966 0 46500 -439.06974 -439.06974 -4.3253239 -7.0075846 -4.5608447 -1.4075423 -439.06974 0 46600 -439.06974 -439.06974 -0.32716077 -0.32048129 -0.25547813 -0.4055229 -439.06974 0 46700 -439.06974 -439.06974 -0.029673853 -0.064593021 -0.001076378 -0.023352159 -439.06974 0 46800 -439.06974 -439.06974 0.16559339 0.31448583 0.11032628 0.071968074 -439.06974 0 46900 -439.06974 -439.06974 0.00072076711 -0.0031099812 -0.0029893456 0.0082616281 -439.06974 0 47000 -439.06974 -439.06974 8.0334378e-05 -5.5878572e-05 -0.00073951305 0.0010363948 -439.06974 0 47100 -439.06974 -439.06974 1.5121396e-05 1.9285021e-05 1.8086359e-05 7.992807e-06 -439.06974 0 47127 -439.06974 -439.06974 9.5886568e-08 -1.930556e-06 2.6144944e-06 -3.9627866e-07 -439.06974 0 Loop time of 0.302548 on 1 procs for 722 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 = -439.069660091 -439.069743034 -439.069743034 Force two-norm initial, final = 0.176876 6.34028e-09 Force max component initial, final = 0.140957 3.21997e-09 Final line search alpha, max atom move = 1 3.21997e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24276 | 0.24276 | 0.24276 | 0.0 | 80.24 Neigh | 0.011416 | 0.011416 | 0.011416 | 0.0 | 3.77 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 3.91 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.19 Other | | 0.03585 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 47127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47127 -439.07915 -439.07915 -83.156348 -55.654718 -122.33039 -71.483939 -439.07915 0 47200 -439.07924 -439.07924 -9.3271529 -15.669151 -5.0672966 -7.2450107 -439.07924 0 47300 -439.07924 -439.07924 0.081962063 0.18342471 0.17088094 -0.10841945 -439.07924 0 47400 -439.07924 -439.07924 0.19046886 0.20271385 -0.034853905 0.40354662 -439.07924 0 47500 -439.07924 -439.07924 -0.0056721664 -0.0059502945 -0.0039415099 -0.0071246947 -439.07924 0 47573 -439.07924 -439.07924 -0.0002460336 -0.00034641673 -0.00013501879 -0.00025666528 -439.07924 0 Loop time of 0.210139 on 1 procs for 446 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 = -439.079153011 -439.07924227 -439.07924227 Force two-norm initial, final = 0.189615 5.56733e-07 Force max component initial, final = 0.15065 4.2658e-07 Final line search alpha, max atom move = 1 4.2658e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16626 | 0.16626 | 0.16626 | 0.0 | 79.12 Neigh | 0.010514 | 0.010514 | 0.010514 | 0.0 | 5.00 Comm | 0.0081327 | 0.0081327 | 0.0081327 | 0.0 | 3.87 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.20 Other | | 0.02475 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 47573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47573 -439.08905 -439.08905 -89.083592 -60.302196 -130.2779 -76.670682 -439.08905 0 47600 -439.08914 -439.08914 4.4296897 7.6168236 -1.2233638 6.8956092 -439.08914 0 47700 -439.08915 -439.08915 3.9258201 -0.33341448 5.6068977 6.5039771 -439.08915 0 47800 -439.08915 -439.08915 -0.015715023 -0.0055209358 -0.035569268 -0.0060548645 -439.08915 0 47874 -439.08915 -439.08915 -0.0015368234 -0.0015551526 0.0011226519 -0.0041779695 -439.08915 0 Loop time of 0.144631 on 1 procs for 301 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 = -439.089053646 -439.089149581 -439.089149581 Force two-norm initial, final = 0.202694 5.67503e-06 Force max component initial, final = 0.160426 5.14447e-06 Final line search alpha, max atom move = 1 5.14447e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11082 | 0.11082 | 0.11082 | 0.0 | 76.62 Neigh | 0.011101 | 0.011101 | 0.011101 | 0.0 | 7.68 Comm | 0.0060356 | 0.0060356 | 0.0060356 | 0.0 | 4.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.19 Other | | 0.01635 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 47874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47874 -439.09928 -439.09928 -94.876034 -65.031531 -137.92176 -81.674811 -439.09928 0 47900 -439.09938 -439.09938 -6.9328579 -7.1105237 -10.649217 -3.0388329 -439.09938 0 48000 -439.09939 -439.09939 0.013616247 -0.79722606 0.24231754 0.59575726 -439.09939 0 48100 -439.09939 -439.09939 -0.035306943 -0.036106207 0.060872357 -0.13068698 -439.09939 0 48200 -439.09939 -439.09939 0.014206911 -0.0028587811 0.076859315 -0.031379801 -439.09939 0 48300 -439.09939 -439.09939 -0.0040267058 -0.0091991722 -0.016510438 0.013629493 -439.09939 0 48400 -439.09939 -439.09939 -0.008101155 -0.010115706 -0.011396888 -0.0027908715 -439.09939 0 48500 -439.09939 -439.09939 -0.002307221 -0.0028863257 -0.0023633943 -0.001671943 -439.09939 0 48600 -439.09939 -439.09939 1.6040499e-05 1.7717088e-05 1.5162279e-05 1.524213e-05 -439.09939 0 48627 -439.09939 -439.09939 2.3203968e-06 -2.1009512e-06 -5.5130979e-06 1.4575239e-05 -439.09939 0 Loop time of 0.340277 on 1 procs for 753 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 = -439.099283906 -439.099386562 -439.099386562 Force two-norm initial, final = 0.215404 5.4704e-08 Force max component initial, final = 0.169827 1.79457e-08 Final line search alpha, max atom move = 1 1.79457e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27573 | 0.27573 | 0.27573 | 0.0 | 81.03 Neigh | 0.0090954 | 0.0090954 | 0.0090954 | 0.0 | 2.67 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 3.80 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.21 Other | | 0.04166 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 48627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48627 -439.10977 -439.10977 -97.713919 -66.856921 -142.10636 -84.178472 -439.10977 0 48700 -439.10988 -439.10988 0.19707951 0.021082645 -0.035742935 0.60589882 -439.10988 0 48800 -439.10988 -439.10988 -0.5658367 0.21163293 0.51260253 -2.4217456 -439.10988 0 48900 -439.10988 -439.10988 -0.011288328 -0.01835719 0.0049014468 -0.02040924 -439.10988 0 49000 -439.10988 -439.10988 0.0014159292 0.015164882 -0.0094225993 -0.0014944954 -439.10988 0 49100 -439.10988 -439.10988 5.6097026e-06 9.4271457e-06 -5.4339401e-06 1.2835902e-05 -439.10988 0 49200 -439.10988 -439.10988 7.2544661e-06 1.1136879e-05 1.7978263e-06 8.8286931e-06 -439.10988 0 49250 -439.10988 -439.10988 6.130725e-07 6.4134503e-07 6.4813631e-07 5.4973615e-07 -439.10988 0 Loop time of 0.288198 on 1 procs for 623 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 = -439.109774493 -439.109879005 -439.109879005 Force two-norm initial, final = 0.221837 1.36043e-09 Force max component initial, final = 0.174967 7.98017e-10 Final line search alpha, max atom move = 1 7.98017e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23382 | 0.23382 | 0.23382 | 0.0 | 81.13 Neigh | 0.006717 | 0.006717 | 0.006717 | 0.0 | 2.33 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 3.87 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.21 Other | | 0.03578 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 49250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49250 -439.12046 -439.12046 -99.108838 -67.313907 -144.54465 -85.46796 -439.12046 0 49300 -439.12056 -439.12056 0.46206288 -0.87873057 1.6599196 0.60499958 -439.12056 0 49400 -439.12057 -439.12057 -0.16046009 -0.14300417 -0.12773816 -0.21063793 -439.12057 0 49500 -439.12057 -439.12057 -0.080868608 -0.094301408 -0.087311617 -0.0609928 -439.12057 0 49600 -439.12057 -439.12057 -0.20326142 -0.094687704 -0.38079784 -0.13429873 -439.12057 0 49700 -439.12057 -439.12057 -0.012611231 0.011186211 -0.0042909923 -0.044728911 -439.12057 0 49794 -439.12057 -439.12057 0.0061142435 0.0077096443 0.0078271706 0.0028059155 -439.12057 0 Loop time of 0.235399 on 1 procs for 544 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 = -439.12046342 -439.120567108 -439.120567108 Force two-norm initial, final = 0.225182 1.61622e-05 Force max component initial, final = 0.177956 9.63653e-06 Final line search alpha, max atom move = 1 9.63653e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19186 | 0.19186 | 0.19186 | 0.0 | 81.50 Neigh | 0.0056438 | 0.0056438 | 0.0056438 | 0.0 | 2.40 Comm | 0.009099 | 0.009099 | 0.009099 | 0.0 | 3.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.21 Other | | 0.0282 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 49794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49794 -439.13129 -439.13129 -100.73355 -68.014924 -147.0696 -87.116112 -439.13129 0 49800 -439.13137 -439.13137 -10.609306 -44.795039 17.644897 -4.6777747 -439.13137 0 49900 -439.13139 -439.13139 -0.18070279 -0.12146063 -0.2647144 -0.15593333 -439.13139 0 50000 -439.13139 -439.13139 0.21729317 0.16537534 0.28966056 0.1968436 -439.13139 0 50100 -439.13139 -439.13139 0.050549153 -0.018990608 0.12634313 0.044294938 -439.13139 0 50200 -439.13139 -439.13139 -0.00028514144 -0.0017342358 0.0014703904 -0.0005915789 -439.13139 0 50300 -439.13139 -439.13139 1.2170982e-06 -8.4782299e-06 9.278647e-06 2.8508774e-06 -439.13139 0 50400 -439.13139 -439.13139 2.5582363e-08 1.7479407e-07 6.0897213e-08 -1.5894419e-07 -439.13139 0 50500 -439.13139 -439.13139 7.1493119e-10 -1.4265555e-09 2.2148577e-09 1.3564913e-09 -439.13139 0 50564 -439.13139 -439.13139 -3.8915592e-09 -3.6906748e-09 -3.1220178e-09 -4.861985e-09 -439.13139 0 Loop time of 0.336441 on 1 procs for 770 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 = -439.13129074 -439.131393893 -439.131393893 Force two-norm initial, final = 0.228952 8.68488e-12 Force max component initial, final = 0.181052 5.98497e-12 Final line search alpha, max atom move = 1 5.98497e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27336 | 0.27336 | 0.27336 | 0.0 | 81.25 Neigh | 0.0087888 | 0.0087888 | 0.0087888 | 0.0 | 2.61 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 3.84 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.21 Other | | 0.04053 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 50564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50564 -439.1422 -439.1422 -102.53052 -68.995292 -149.6565 -88.93978 -439.1422 0 50600 -439.1423 -439.1423 -0.15570641 -4.0961932 4.2149358 -0.58586182 -439.1423 0 50700 -439.1423 -439.1423 -0.60408275 -0.44407423 -0.076089995 -1.292084 -439.1423 0 50800 -439.1423 -439.1423 -0.065645371 -0.057690516 -0.16327905 0.024033454 -439.1423 0 50900 -439.1423 -439.1423 -0.042132731 -0.028047436 -0.082430602 -0.015920155 -439.1423 0 51000 -439.1423 -439.1423 -0.08572685 -0.15692329 -0.054554599 -0.045702663 -439.1423 0 51100 -439.1423 -439.1423 -0.010371461 -0.010467101 -0.021901471 0.0012541878 -439.1423 0 51200 -439.1423 -439.1423 -0.014270144 -0.013098787 -0.032175631 0.0024639868 -439.1423 0 51300 -439.1423 -439.1423 -7.8777107e-05 0.0017260932 0.0025155443 -0.0044779688 -439.1423 0 51400 -439.1423 -439.1423 -8.942664e-07 6.9882822e-07 -1.7367944e-06 -1.6448331e-06 -439.1423 0 51500 -439.1423 -439.1423 -3.2747448e-07 -2.6898086e-07 -3.1652193e-07 -3.9692066e-07 -439.1423 0 51600 -439.1423 -439.1423 5.0258135e-08 1.069452e-07 3.5992409e-08 7.8367961e-09 -439.1423 0 51666 -439.1423 -439.1423 -9.860911e-09 -9.1191128e-09 -1.1391316e-08 -9.0723043e-09 -439.1423 0 Loop time of 0.477883 on 1 procs for 1102 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 = -439.142199845 -439.142303099 -439.142303099 Force two-norm initial, final = 0.233025 2.31541e-11 Force max component initial, final = 0.184224 1.40227e-11 Final line search alpha, max atom move = 1 1.40227e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39223 | 0.39223 | 0.39223 | 0.0 | 82.08 Neigh | 0.0085263 | 0.0085263 | 0.0085263 | 0.0 | 1.78 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 3.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.04 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.18 Other | | 0.05827 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 51666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51666 -439.15314 -439.15314 -104.44724 -70.223882 -152.2769 -90.840941 -439.15314 0 51700 -439.15324 -439.15324 1.8674005 1.7393632 0.90610745 2.9567308 -439.15324 0 51800 -439.15324 -439.15324 0.32496205 0.92529594 -0.11657029 0.16616051 -439.15324 0 51900 -439.15324 -439.15324 0.015400388 0.029105745 0.011914434 0.005180986 -439.15324 0 52000 -439.15324 -439.15324 -0.00066887167 -0.0013017079 -0.00086695919 0.00016205204 -439.15324 0 52013 -439.15324 -439.15324 -0.011048008 -0.011260959 -0.0072057841 -0.014677279 -439.15324 0 Loop time of 0.173469 on 1 procs for 347 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 = -439.153135363 -439.153239193 -439.153239193 Force two-norm initial, final = 0.237299 2.45171e-05 Force max component initial, final = 0.187436 1.80648e-05 Final line search alpha, max atom move = 1 1.80648e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13591 | 0.13591 | 0.13591 | 0.0 | 78.35 Neigh | 0.0096018 | 0.0096018 | 0.0096018 | 0.0 | 5.54 Comm | 0.0068259 | 0.0068259 | 0.0068259 | 0.0 | 3.93 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.19 Other | | 0.02073 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 52013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52013 -439.16404 -439.16404 -106.47628 -71.715322 -154.90479 -92.808719 -439.16404 0 52100 -439.16415 -439.16415 0.7614396 0.11245195 0.55875892 1.6131079 -439.16415 0 52200 -439.16415 -439.16415 0.24710994 0.056966806 0.49896066 0.18540237 -439.16415 0 52242 -439.16415 -439.16415 -0.010940503 0.00043734292 -0.00017488385 -0.033083969 -439.16415 0 Loop time of 0.130252 on 1 procs for 229 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 = -439.164042416 -439.164147246 -439.164147246 Force two-norm initial, final = 0.241749 4.75189e-05 Force max component initial, final = 0.190658 4.0717e-05 Final line search alpha, max atom move = 1 4.0717e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094635 | 0.094635 | 0.094635 | 0.0 | 72.66 Neigh | 0.01517 | 0.01517 | 0.01517 | 0.0 | 11.65 Comm | 0.0056005 | 0.0056005 | 0.0056005 | 0.0 | 4.30 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.17 Other | | 0.01459 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 52242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52242 -439.17487 -439.17487 -108.37006 -73.203056 -157.26938 -94.637755 -439.17487 0 52300 -439.17497 -439.17497 6.3592077 5.3971588 11.208984 2.4714808 -439.17497 0 52400 -439.17497 -439.17497 -0.11738935 -0.18660699 -0.0018924014 -0.16366865 -439.17497 0 52500 -439.17497 -439.17497 0.0025827328 0.00049924034 0.0069498501 0.00029910784 -439.17497 0 52600 -439.17497 -439.17497 -0.00037451616 0.0010427978 -0.0022136115 4.7265265e-05 -439.17497 0 52700 -439.17497 -439.17497 8.8956347e-05 -0.000180222 -1.5417002e-05 0.00046250804 -439.17497 0 52800 -439.17497 -439.17497 3.0014893e-07 8.5066431e-08 -1.5200596e-07 9.6738632e-07 -439.17497 0 52830 -439.17497 -439.17497 -4.5488341e-07 1.4122188e-08 -3.3008362e-07 -1.0486888e-06 -439.17497 0 Loop time of 0.294937 on 1 procs for 588 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 = -439.174866816 -439.174972869 -439.174972869 Force two-norm initial, final = 0.245862 1.40063e-09 Force max component initial, final = 0.193555 1.29055e-09 Final line search alpha, max atom move = 1 1.29055e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24348 | 0.24348 | 0.24348 | 0.0 | 82.55 Neigh | 0.0059848 | 0.0059848 | 0.0059848 | 0.0 | 2.03 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 3.55 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.22 Other | | 0.03423 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 52830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52830 -439.18556 -439.18556 -107.31449 -71.733766 -156.2415 -93.968212 -439.18556 0 52900 -439.18566 -439.18566 -0.29999098 -0.0061858779 -0.076911303 -0.81687576 -439.18566 0 53000 -439.18567 -439.18567 0.0026268096 -0.60174789 1.1787566 -0.56912827 -439.18567 0 53100 -439.18567 -439.18567 -0.14037847 -0.0012827761 -0.018490363 -0.40136226 -439.18567 0 53200 -439.18567 -439.18567 -0.00084860641 -0.00090877795 -0.0068141741 0.0051771329 -439.18567 0 53300 -439.18567 -439.18567 -1.6276639e-06 3.7722085e-06 -6.3092223e-06 -2.3459778e-06 -439.18567 0 53304 -439.18567 -439.18567 1.5230239e-05 1.5890039e-05 1.6108799e-05 1.3691878e-05 -439.18567 0 Loop time of 0.220932 on 1 procs for 474 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 = -439.185562996 -439.185665857 -439.185665857 Force two-norm initial, final = 0.243771 3.32512e-08 Force max component initial, final = 0.192277 1.98246e-08 Final line search alpha, max atom move = 1 1.98246e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17911 | 0.17911 | 0.17911 | 0.0 | 81.07 Neigh | 0.0089869 | 0.0089869 | 0.0089869 | 0.0 | 4.07 Comm | 0.0081038 | 0.0081038 | 0.0081038 | 0.0 | 3.67 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.18 Other | | 0.02425 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 53304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53304 -439.1961 -439.1961 -104.38591 -68.343581 -153.03148 -91.782683 -439.1961 0 53400 -439.19619 -439.19619 -3.4837999 -1.9301949 -2.3909776 -6.1302272 -439.19619 0 53500 -439.19619 -439.19619 0.37716119 0.12085863 0.38441435 0.62621058 -439.19619 0 53600 -439.19619 -439.19619 0.048475183 0.05671283 0.04017871 0.048534009 -439.19619 0 53684 -439.19619 -439.19619 0.00023863926 0.010646456 0.0012421299 -0.011172668 -439.19619 0 Loop time of 0.184165 on 1 procs for 380 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 = -439.196095868 -439.196192515 -439.196192515 Force two-norm initial, final = 0.237748 2.59398e-05 Force max component initial, final = 0.188315 1.37476e-05 Final line search alpha, max atom move = 1 1.37476e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14971 | 0.14971 | 0.14971 | 0.0 | 81.29 Neigh | 0.0067475 | 0.0067475 | 0.0067475 | 0.0 | 3.66 Comm | 0.0066168 | 0.0066168 | 0.0066168 | 0.0 | 3.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.19 Other | | 0.02069 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 53684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53684 -439.20643 -439.20643 -101.4159 -64.963438 -149.71765 -89.566616 -439.20643 0 53700 -439.20651 -439.20651 -5.4094294 -14.836313 -3.623968 2.2319927 -439.20651 0 53800 -439.20652 -439.20652 -0.047651916 0.2023442 -0.27815012 -0.067149828 -439.20652 0 53900 -439.20652 -439.20652 0.0081452849 0.074957368 -0.10466506 0.054143546 -439.20652 0 54000 -439.20652 -439.20652 -0.0035311848 0.056878396 -0.011347014 -0.056124936 -439.20652 0 54100 -439.20652 -439.20652 -0.24125156 -0.28834196 -0.092741828 -0.34267089 -439.20652 0 54200 -439.20652 -439.20652 -0.017466406 -0.019712502 -0.010516974 -0.022169743 -439.20652 0 54300 -439.20652 -439.20652 -0.0041186797 0.0061518301 -0.030405031 0.011897161 -439.20652 0 54400 -439.20652 -439.20652 -0.051604764 -0.054986357 -0.04976608 -0.050061856 -439.20652 0 54433 -439.20652 -439.20652 0.006514674 0.012112592 0.0081436365 -0.0007122068 -439.20652 0 Loop time of 0.342476 on 1 procs for 749 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 = -439.206433584 -439.206524417 -439.206524417 Force two-norm initial, final = 0.231629 1.80681e-05 Force max component initial, final = 0.184225 1.49032e-05 Final line search alpha, max atom move = 1 1.49032e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28306 | 0.28306 | 0.28306 | 0.0 | 82.65 Neigh | 0.0081542 | 0.0081542 | 0.0081542 | 0.0 | 2.38 Comm | 0.012189 | 0.012189 | 0.012189 | 0.0 | 3.56 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.05 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.17 Other | | 0.03832 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 54433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54433 -439.21655 -439.21655 -98.390608 -61.607942 -146.29315 -87.270731 -439.21655 0 54500 -439.21663 -439.21663 -0.18190438 1.0252964 -0.62153558 -0.94947398 -439.21663 0 54600 -439.21663 -439.21663 -0.058598483 -0.038016268 -0.4699496 0.33217042 -439.21663 0 54700 -439.21663 -439.21663 -0.0010541477 0.0085379024 0.0057258076 -0.017426153 -439.21663 0 54800 -439.21663 -439.21663 6.3043263e-08 -1.116963e-05 3.1988611e-06 8.1598987e-06 -439.21663 0 54900 -439.21663 -439.21663 -8.408739e-08 -3.0580486e-08 4.458622e-08 -2.662679e-07 -439.21663 0 55000 -439.21663 -439.21663 -1.0763889e-08 -5.588648e-09 -1.1392409e-08 -1.5310609e-08 -439.21663 0 55100 -439.21663 -439.21663 5.6334132e-10 1.6029623e-08 3.6703659e-09 -1.8009965e-08 -439.21663 0 55167 -439.21663 -439.21663 -4.4652171e-09 -2.2387192e-09 -5.2355787e-09 -5.9213533e-09 -439.21663 0 Loop time of 0.368318 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 = -439.216549494 -439.216634849 -439.216634849 Force two-norm initial, final = 0.225381 1.04944e-11 Force max component initial, final = 0.180001 7.28519e-12 Final line search alpha, max atom move = 1 7.28519e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30159 | 0.30159 | 0.30159 | 0.0 | 81.88 Neigh | 0.010359 | 0.010359 | 0.010359 | 0.0 | 2.81 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 3.63 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.19 Other | | 0.04218 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 55167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55167 -439.22642 -439.22642 -95.320395 -58.276482 -142.77514 -84.909563 -439.22642 0 55200 -439.2265 -439.2265 -13.49998 -1.5556391 -18.06597 -20.878332 -439.2265 0 55300 -439.2265 -439.2265 -0.012739262 -0.13866704 0.038107447 0.06234181 -439.2265 0 55400 -439.2265 -439.2265 0.0032043603 -0.083224995 0.11215401 -0.019315932 -439.2265 0 55500 -439.2265 -439.2265 2.3964338e-06 6.7968274e-05 -4.0276807e-05 -2.0502166e-05 -439.2265 0 55600 -439.2265 -439.2265 9.585657e-09 -1.3351875e-06 3.2198998e-08 1.3317455e-06 -439.2265 0 55641 -439.2265 -439.2265 -1.3880616e-07 -1.7163404e-07 -1.0587896e-07 -1.3890549e-07 -439.2265 0 Loop time of 0.244311 on 1 procs for 474 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 = -439.226418513 -439.226498656 -439.226498656 Force two-norm initial, final = 0.21903 3.02428e-10 Force max component initial, final = 0.175662 2.11152e-10 Final line search alpha, max atom move = 1 2.11152e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19811 | 0.19811 | 0.19811 | 0.0 | 81.09 Neigh | 0.0085826 | 0.0085826 | 0.0085826 | 0.0 | 3.51 Comm | 0.0088053 | 0.0088053 | 0.0088053 | 0.0 | 3.60 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.04 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.19 Other | | 0.02824 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 55641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55641 -439.23602 -439.23602 -92.177779 -54.938115 -139.13691 -82.45831 -439.23602 0 55700 -439.23609 -439.23609 0.60890488 2.1120956 0.032603575 -0.31798453 -439.23609 0 55800 -439.23609 -439.23609 -0.03441055 -0.9469288 0.99704113 -0.15334398 -439.23609 0 55900 -439.23609 -439.23609 -0.04755172 -0.063596204 -0.055021842 -0.024037115 -439.23609 0 56000 -439.23609 -439.23609 0.044652723 0.056007067 0.032010547 0.045940557 -439.23609 0 56100 -439.23609 -439.23609 0.0026875994 0.0013096507 0.0034890536 0.0032640938 -439.23609 0 56139 -439.23609 -439.23609 -1.7559184e-05 -1.5346472e-05 5.1956313e-07 -3.7850642e-05 -439.23609 0 Loop time of 0.22607 on 1 procs for 498 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 = -439.236016997 -439.236092131 -439.236092131 Force two-norm initial, final = 0.212521 7.5734e-08 Force max component initial, final = 0.171176 4.65635e-08 Final line search alpha, max atom move = 1 4.65635e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18474 | 0.18474 | 0.18474 | 0.0 | 81.72 Neigh | 0.0080545 | 0.0080545 | 0.0080545 | 0.0 | 3.56 Comm | 0.0082407 | 0.0082407 | 0.0082407 | 0.0 | 3.65 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.18 Other | | 0.02454 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 56139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56139 -439.24532 -439.24532 -88.96098 -51.59967 -135.38259 -79.900676 -439.24532 0 56200 -439.24539 -439.24539 1.50547 1.4686746 2.6746175 0.37311779 -439.24539 0 56300 -439.24539 -439.24539 -0.050042566 -0.20616471 0.39167458 -0.33563757 -439.24539 0 56400 -439.24539 -439.24539 0.074499668 0.045444643 0.23105464 -0.053000276 -439.24539 0 56500 -439.24539 -439.24539 0.012153082 -0.18570395 -0.073853488 0.29601668 -439.24539 0 56600 -439.24539 -439.24539 0.00093945398 0.00085925872 0.00058592847 0.0013731748 -439.24539 0 56700 -439.24539 -439.24539 5.0604612e-06 7.5354715e-06 9.9251403e-06 -2.2792283e-06 -439.24539 0 56800 -439.24539 -439.24539 1.1594573e-08 4.5632182e-08 1.7573908e-07 -1.8658755e-07 -439.24539 0 56900 -439.24539 -439.24539 -1.8738685e-08 -2.0009809e-08 -4.8845588e-10 -3.571779e-08 -439.24539 0 57000 -439.24539 -439.24539 -2.497745e-09 -2.9983418e-09 -2.2385751e-11 -4.4725074e-09 -439.24539 0 57009 -439.24539 -439.24539 2.0400746e-09 2.9966214e-09 1.7683226e-09 1.3552799e-09 -439.24539 0 Loop time of 0.401362 on 1 procs for 870 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 = -439.245322668 -439.245392939 -439.245392939 Force two-norm initial, final = 0.205852 5.55515e-12 Force max component initial, final = 0.166548 3.68619e-12 Final line search alpha, max atom move = 1 3.68619e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33268 | 0.33268 | 0.33268 | 0.0 | 82.89 Neigh | 0.0083678 | 0.0083678 | 0.0083678 | 0.0 | 2.08 Comm | 0.014159 | 0.014159 | 0.014159 | 0.0 | 3.53 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.18 Other | | 0.04528 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 57009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57009 -439.25431 -439.25431 -85.661478 -48.255608 -131.50783 -77.220993 -439.25431 0 57100 -439.25438 -439.25438 -0.36555928 -0.53529947 -0.088269806 -0.47310857 -439.25438 0 57200 -439.25438 -439.25438 -0.027896684 -0.0087118322 0.14816158 -0.2231398 -439.25438 0 57300 -439.25438 -439.25438 0.008587394 0.0073788131 0.013516872 0.004866497 -439.25438 0 57400 -439.25438 -439.25438 2.3795734e-05 7.4402452e-05 6.5932862e-05 -6.8948112e-05 -439.25438 0 57421 -439.25438 -439.25438 -4.4547094e-07 -4.5231251e-07 -5.6351426e-07 -3.2058604e-07 -439.25438 0 Loop time of 0.185757 on 1 procs for 412 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 = -439.254314561 -439.254380092 -439.254380092 Force two-norm initial, final = 0.199006 1.15338e-09 Force max component initial, final = 0.161773 6.93225e-10 Final line search alpha, max atom move = 1 6.93225e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15296 | 0.15296 | 0.15296 | 0.0 | 82.34 Neigh | 0.0054483 | 0.0054483 | 0.0054483 | 0.0 | 2.93 Comm | 0.0066228 | 0.0066228 | 0.0066228 | 0.0 | 3.57 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.19 Other | | 0.02031 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 73.4655 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 : 57421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57421 -439.26297 -439.26297 -82.270731 -44.900246 -127.50799 -74.403952 -439.26297 0 57500 -439.26303 -439.26303 -0.33491111 -0.83757419 -0.14474808 -0.022411059 -439.26303 0 57600 -439.26303 -439.26303 0.15062561 -0.03090102 0.16745645 0.31532141 -439.26303 0 57700 -439.26303 -439.26303 0.030177956 0.021246516 0.05918233 0.010105022 -439.26303 0 57800 -439.26303 -439.26303 0.044656652 0.029081376 0.023949682 0.080938897 -439.26303 0 57900 -439.26303 -439.26303 -0.0015146005 -0.0016137332 -0.0012041997 -0.0017258687 -439.26303 0 57947 -439.26303 -439.26303 -4.1869311e-06 2.5507159e-06 -7.8897304e-06 -7.2217789e-06 -439.26303 0 Loop time of 0.236865 on 1 procs for 526 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 = -439.262973052 -439.263033931 -439.263033931 Force two-norm initial, final = 0.191969 3.06497e-08 Force max component initial, final = 0.156845 9.70534e-09 Final line search alpha, max atom move = 1 9.70534e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19728 | 0.19728 | 0.19728 | 0.0 | 83.29 Neigh | 0.0039937 | 0.0039937 | 0.0039937 | 0.0 | 1.69 Comm | 0.0084152 | 0.0084152 | 0.0084152 | 0.0 | 3.55 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.17 Other | | 0.02668 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 57947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57947 -439.27128 -439.27128 -78.779836 -41.527508 -123.37809 -71.433904 -439.27128 0 58000 -439.27134 -439.27134 -1.5667273 -1.7932425 -1.3844557 -1.5224839 -439.27134 0 58100 -439.27134 -439.27134 0.13480969 0.16083994 0.045468315 0.19812081 -439.27134 0 58176 -439.27134 -439.27134 0.046507194 0.056165883 0.039960075 0.043395625 -439.27134 0 Loop time of 0.121827 on 1 procs for 229 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 = -439.27127984 -439.271336129 -439.271336129 Force two-norm initial, final = 0.184724 0.000110651 Force max component initial, final = 0.151758 6.90807e-05 Final line search alpha, max atom move = 1 6.90807e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097762 | 0.097762 | 0.097762 | 0.0 | 80.25 Neigh | 0.0056205 | 0.0056205 | 0.0056205 | 0.0 | 4.61 Comm | 0.0044675 | 0.0044675 | 0.0044675 | 0.0 | 3.67 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.19 Other | | 0.01371 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 58176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58176 -439.27922 -439.27922 -75.1328 -38.074809 -119.07257 -68.251019 -439.27922 0 58200 -439.27927 -439.27927 -0.50486935 -7.2568902 -6.4682446 12.210527 -439.27927 0 58300 -439.27927 -439.27927 -0.02366671 0.013048631 0.043451216 -0.12749998 -439.27927 0 58400 -439.27927 -439.27927 0.02547972 -0.0051865358 0.096273922 -0.014648227 -439.27927 0 58500 -439.27927 -439.27927 0.13732322 0.22397873 0.17955409 0.0084368325 -439.27927 0 58600 -439.27927 -439.27927 -0.0016248567 0.0040031016 -0.001336044 -0.0075416278 -439.27927 0 58700 -439.27927 -439.27927 0.0016058354 0.0017216374 0.001301198 0.0017946708 -439.27927 0 58784 -439.27927 -439.27927 1.3309205e-05 -2.0057625e-06 1.7077878e-05 2.4855498e-05 -439.27927 0 Loop time of 0.261721 on 1 procs for 608 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 = -439.279217985 -439.279269747 -439.279269747 Force two-norm initial, final = 0.177172 3.81638e-08 Force max component initial, final = 0.146456 3.057e-08 Final line search alpha, max atom move = 1 3.057e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21788 | 0.21788 | 0.21788 | 0.0 | 83.25 Neigh | 0.005475 | 0.005475 | 0.005475 | 0.0 | 2.09 Comm | 0.0091524 | 0.0091524 | 0.0091524 | 0.0 | 3.50 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.04 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.17 Other | | 0.02866 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 58784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58784 -439.28677 -439.28677 -71.460447 -34.703847 -114.70644 -64.971055 -439.28677 0 58800 -439.28681 -439.28681 6.7798593 -5.1227861 9.6768299 15.785534 -439.28681 0 58900 -439.28682 -439.28682 0.14217003 0.28384546 -1.3521445 1.4948091 -439.28682 0 59000 -439.28682 -439.28682 -0.027939032 0.0079540099 -0.010524339 -0.081246768 -439.28682 0 59100 -439.28682 -439.28682 -0.065364101 -0.059790889 0.016478591 -0.15278001 -439.28682 0 59200 -439.28682 -439.28682 -0.0028408957 0.0067886975 0.014720025 -0.03003141 -439.28682 0 59300 -439.28682 -439.28682 0.00087837274 -0.0060077691 0.0025557955 0.0060870918 -439.28682 0 59400 -439.28682 -439.28682 -0.00026066703 5.9300173e-05 -0.00048954147 -0.00035175981 -439.28682 0 59416 -439.28682 -439.28682 3.0449955e-06 -0.00041215825 0.00077137759 -0.00035008435 -439.28682 0 Loop time of 0.291698 on 1 procs for 632 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 = -439.286771952 -439.28681923 -439.28681923 Force two-norm initial, final = 0.169553 1.22124e-06 Force max component initial, final = 0.14108 9.48765e-07 Final line search alpha, max atom move = 1 9.48765e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24183 | 0.24183 | 0.24183 | 0.0 | 82.90 Neigh | 0.0053792 | 0.0053792 | 0.0053792 | 0.0 | 1.84 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 3.60 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.05 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.21 Other | | 0.03322 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 59416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59416 -439.29393 -439.29393 -67.612327 -31.239087 -110.15217 -61.445726 -439.29393 0 59500 -439.29397 -439.29397 0.30383849 0.64156785 -0.23047357 0.5004212 -439.29397 0 59600 -439.29397 -439.29397 0.18112719 0.1285082 -0.063803486 0.47867685 -439.29397 0 59700 -439.29397 -439.29397 0.20772724 -0.032554108 0.016065743 0.63967009 -439.29397 0 59800 -439.29397 -439.29397 -0.1430269 0.48880717 -0.26911996 -0.6487679 -439.29397 0 59900 -439.29397 -439.29397 0.0142639 -0.024016867 0.049808473 0.017000096 -439.29397 0 59947 -439.29397 -439.29397 -0.055673357 -0.053486649 -0.057469668 -0.056063753 -439.29397 0 Loop time of 0.261807 on 1 procs for 531 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 = -439.293927698 -439.293970531 -439.293970531 Force two-norm initial, final = 0.1616 0.000135835 Force max component initial, final = 0.135473 7.06827e-05 Final line search alpha, max atom move = 1 7.06827e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21751 | 0.21751 | 0.21751 | 0.0 | 83.08 Neigh | 0.0041213 | 0.0041213 | 0.0041213 | 0.0 | 1.57 Comm | 0.0092666 | 0.0092666 | 0.0092666 | 0.0 | 3.54 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.04 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.19 Other | | 0.03031 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 59947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59947 -439.30067 -439.30067 -63.68005 -27.780967 -105.50297 -57.756216 -439.30067 0 60000 -439.30071 -439.30071 -1.6434791 0.30626876 -2.887242 -2.3494639 -439.30071 0 60100 -439.30071 -439.30071 0.269058 0.1722722 0.26048694 0.37441484 -439.30071 0 60200 -439.30071 -439.30071 0.11555206 0.18588389 -0.030632801 0.19140508 -439.30071 0 60300 -439.30071 -439.30071 0.077204957 -0.24570142 0.15887424 0.31844205 -439.30071 0 60400 -439.30071 -439.30071 -0.00020912423 0.0065451627 -0.00560465 -0.0015678854 -439.30071 0 60500 -439.30071 -439.30071 1.6816368e-06 1.8894384e-05 -6.4320125e-07 -1.3206272e-05 -439.30071 0 60600 -439.30071 -439.30071 -4.6272223e-08 -4.4526236e-08 -5.6469039e-08 -3.7821395e-08 -439.30071 0 60639 -439.30071 -439.30071 -3.0905618e-08 -6.757083e-09 -4.4063095e-08 -4.1896675e-08 -439.30071 0 Loop time of 0.320782 on 1 procs for 692 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 = -439.300672724 -439.300711188 -439.300711188 Force two-norm initial, final = 0.153493 7.82818e-11 Force max component initial, final = 0.12975 5.41918e-11 Final line search alpha, max atom move = 1 5.41918e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26716 | 0.26716 | 0.26716 | 0.0 | 83.28 Neigh | 0.0039785 | 0.0039785 | 0.0039785 | 0.0 | 1.24 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 3.59 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.19 Other | | 0.0374 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 60639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60639 -439.307 -439.307 -59.485886 -24.161737 -100.57774 -53.718187 -439.307 0 60700 -439.30703 -439.30703 0.74120862 0.37404549 2.1911403 -0.34155994 -439.30703 0 60800 -439.30703 -439.30703 0.24577007 0.24990426 0.32342891 0.16397703 -439.30703 0 60900 -439.30703 -439.30703 0.0093019159 0.0085648059 0.010827552 0.0085133895 -439.30703 0 61000 -439.30703 -439.30703 -0.0019766254 -0.0020164025 -0.0019068734 -0.0020066004 -439.30703 0 61100 -439.30703 -439.30703 -1.2696374e-06 -1.1444771e-06 -1.2631211e-06 -1.401314e-06 -439.30703 0 61200 -439.30703 -439.30703 1.2597635e-08 2.4737154e-08 1.5838011e-08 -2.7822601e-09 -439.30703 0 61300 -439.30703 -439.30703 8.3455473e-09 1.1670721e-08 1.7022483e-09 1.1663673e-08 -439.30703 0 61305 -439.30703 -439.30703 3.7922988e-09 -1.9610465e-10 4.3805535e-09 7.1924474e-09 -439.30703 0 Loop time of 0.311518 on 1 procs for 666 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 = -439.306996327 -439.307030439 -439.307030439 Force two-norm initial, final = 0.1449 1.04532e-11 Force max component initial, final = 0.123689 8.84477e-12 Final line search alpha, max atom move = 1 8.84477e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25812 | 0.25812 | 0.25812 | 0.0 | 82.86 Neigh | 0.0061243 | 0.0061243 | 0.0061243 | 0.0 | 1.97 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 3.50 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.04 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.19 Other | | 0.03568 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 61305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61305 -439.31289 -439.31289 -55.184084 -20.53187 -95.541308 -49.479073 -439.31289 0 61400 -439.31292 -439.31292 1.1222739 1.2484647 1.0585508 1.0598062 -439.31292 0 61500 -439.31292 -439.31292 -0.19144909 -0.31069419 -0.13120713 -0.13244594 -439.31292 0 61600 -439.31292 -439.31292 -0.076880853 0.0048158286 -0.10114018 -0.13431821 -439.31292 0 61700 -439.31292 -439.31292 0.02117534 0.023886754 0.025478223 0.014161045 -439.31292 0 61800 -439.31292 -439.31292 0.003590924 0.0028750353 0.0040161494 0.0038815875 -439.31292 0 61900 -439.31292 -439.31292 6.2741012e-07 1.953347e-05 -2.846887e-07 -1.7366551e-05 -439.31292 0 62000 -439.31292 -439.31292 -2.3455435e-06 -2.5041788e-06 -4.4575946e-06 -7.4857205e-08 -439.31292 0 62100 -439.31292 -439.31292 9.5738392e-11 -4.0839093e-10 6.4427283e-09 -5.7471222e-09 -439.31292 0 62173 -439.31292 -439.31292 3.4699651e-09 -3.0892598e-10 8.6671065e-09 2.0517148e-09 -439.31292 0 Loop time of 0.384894 on 1 procs for 868 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 = -439.312889511 -439.312919383 -439.312919383 Force two-norm initial, final = 0.136138 1.09965e-11 Force max component initial, final = 0.117491 1.06587e-11 Final line search alpha, max atom move = 1 1.06587e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32203 | 0.32203 | 0.32203 | 0.0 | 83.67 Neigh | 0.0054133 | 0.0054133 | 0.0054133 | 0.0 | 1.41 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 3.44 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.19 Other | | 0.04334 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 62173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62173 -439.31835 -439.31835 -50.734113 -16.832402 -90.349081 -45.020856 -439.31835 0 62200 -439.31837 -439.31837 2.0882464 0.15864736 2.2322277 3.8738642 -439.31837 0 62300 -439.31837 -439.31837 -0.0030350796 0.58671662 0.35487497 -0.95069683 -439.31837 0 62400 -439.31837 -439.31837 -0.13353292 -0.2086376 -0.081028974 -0.11093219 -439.31837 0 62500 -439.31837 -439.31837 -0.011859374 -0.017013731 -0.0085476903 -0.0100167 -439.31837 0 62600 -439.31837 -439.31837 1.0009658e-06 4.4180589e-06 -3.3411709e-06 1.9260092e-06 -439.31837 0 62656 -439.31837 -439.31837 -8.4296164e-08 3.8252734e-08 -1.0871945e-07 -1.8242177e-07 -439.31837 0 Loop time of 0.231471 on 1 procs for 483 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 = -439.318345393 -439.318371163 -439.318371163 Force two-norm initial, final = 0.127158 2.6671e-10 Force max component initial, final = 0.111103 2.24317e-10 Final line search alpha, max atom move = 1 2.24317e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19307 | 0.19307 | 0.19307 | 0.0 | 83.41 Neigh | 0.0030816 | 0.0030816 | 0.0030816 | 0.0 | 1.33 Comm | 0.0080473 | 0.0080473 | 0.0080473 | 0.0 | 3.48 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.18 Other | | 0.02678 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 62656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62656 -439.32336 -439.32336 -46.482099 -13.117843 -85.259959 -41.068495 -439.32336 0 62700 -439.32338 -439.32338 -1.0523564 1.2230915 -2.5705312 -1.8096296 -439.32338 0 62800 -439.32338 -439.32338 -0.011899573 0.024415242 -0.041561538 -0.018552423 -439.32338 0 62900 -439.32338 -439.32338 -0.00035636359 -0.0011459669 0.00061878624 -0.00054191013 -439.32338 0 63000 -439.32338 -439.32338 -4.9748205e-06 4.976204e-05 -8.9751172e-05 2.5064671e-05 -439.32338 0 63100 -439.32338 -439.32338 -1.2887436e-08 -1.985821e-08 -7.6970337e-09 -1.1107064e-08 -439.32338 0 63200 -439.32338 -439.32338 1.0764207e-09 7.0740955e-09 5.8585778e-09 -9.7034111e-09 -439.32338 0 63266 -439.32338 -439.32338 -5.2011318e-09 2.7540305e-09 1.1256673e-09 -1.9483093e-08 -439.32338 0 Loop time of 0.301319 on 1 procs for 610 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 = -439.323358611 -439.323380832 -439.323380832 Force two-norm initial, final = 0.118679 2.47769e-11 Force max component initial, final = 0.104841 2.3957e-11 Final line search alpha, max atom move = 1 2.3957e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25345 | 0.25345 | 0.25345 | 0.0 | 84.11 Neigh | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.58 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 3.44 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.19 Other | | 0.03507 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 63266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63266 -439.32793 -439.32793 -42.361509 -9.3777611 -80.233099 -37.473667 -439.32793 0 63300 -439.32794 -439.32794 1.7971309 6.1165628 0.96578339 -1.6909535 -439.32794 0 63400 -439.32794 -439.32794 -0.16642425 -0.22621489 -0.11800166 -0.15505621 -439.32794 0 63500 -439.32794 -439.32794 -0.02506693 -0.076779973 -0.012690458 0.014269643 -439.32794 0 63600 -439.32794 -439.32794 -0.018743173 -0.070266517 0.042648385 -0.028611388 -439.32794 0 63700 -439.32794 -439.32794 -0.0021350066 -0.0021812759 -0.0020064119 -0.0022173319 -439.32794 0 63800 -439.32794 -439.32794 -0.00041742723 -0.00036311323 -0.00056857573 -0.00032059274 -439.32794 0 63900 -439.32794 -439.32794 -0.00047294138 -0.00043595641 -0.00047641494 -0.00050645279 -439.32794 0 64000 -439.32794 -439.32794 -1.4209142e-08 2.640904e-07 -2.5540552e-07 -5.131231e-08 -439.32794 0 64060 -439.32794 -439.32794 3.7925325e-09 2.549648e-09 2.5672353e-09 6.2607141e-09 -439.32794 0 Loop time of 0.380384 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 = -439.327925039 -439.327944142 -439.327944142 Force two-norm initial, final = 0.110582 1.70534e-11 Force max component initial, final = 0.0986575 7.69817e-12 Final line search alpha, max atom move = 1 7.69817e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31904 | 0.31904 | 0.31904 | 0.0 | 83.87 Neigh | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 0.70 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 3.53 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.04 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.19 Other | | 0.04442 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 64060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64060 -439.33204 -439.33204 -38.160178 -5.5685674 -75.15999 -33.751977 -439.33204 0 64100 -439.33206 -439.33206 0.57764205 0.12648612 0.97247852 0.63396151 -439.33206 0 64200 -439.33206 -439.33206 0.021315966 -0.0039066017 0.15554608 -0.087691575 -439.33206 0 64300 -439.33206 -439.33206 0.0071394051 -0.0067405619 0.013522392 0.014636385 -439.33206 0 64400 -439.33206 -439.33206 0.00015356883 0.00064054539 -0.00098363422 0.00080379533 -439.33206 0 64500 -439.33206 -439.33206 -4.340528e-09 9.9441717e-08 -9.25303e-08 -1.9933001e-08 -439.33206 0 64600 -439.33206 -439.33206 8.4881685e-09 3.3063704e-08 4.299244e-09 -1.1898443e-08 -439.33206 0 64700 -439.33206 -439.33206 -6.2761854e-09 -4.7105555e-09 -1.2607783e-08 -1.5102178e-09 -439.33206 0 64800 -439.33206 -439.33206 -4.266286e-09 -3.0865804e-09 -9.3531424e-09 -3.5913534e-10 -439.33206 0 64852 -439.33206 -439.33206 -4.2616045e-09 4.0139949e-09 -4.7774794e-09 -1.2021329e-08 -439.33206 0 Loop time of 0.361069 on 1 procs for 792 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 = -439.332042093 -439.332058241 -439.332058241 Force two-norm initial, final = 0.102507 1.68989e-11 Force max component initial, final = 0.0924173 1.47811e-11 Final line search alpha, max atom move = 1 1.47811e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30402 | 0.30402 | 0.30402 | 0.0 | 84.20 Neigh | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.36 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.54 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.19 Other | | 0.04213 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 64852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64852 -439.33571 -439.33571 -33.863389 -1.6825912 -70.020331 -29.887244 -439.33571 0 64900 -439.33572 -439.33572 0.36330815 0.55789955 0.20154839 0.3304765 -439.33572 0 65000 -439.33572 -439.33572 -0.15364474 -0.03762827 -0.42201215 -0.0012937904 -439.33572 0 65100 -439.33572 -439.33572 -0.20975801 -0.32994735 -0.043190254 -0.25613642 -439.33572 0 65200 -439.33572 -439.33572 -0.068491007 -0.031629937 -0.064357822 -0.10948526 -439.33572 0 65244 -439.33572 -439.33572 0.00078788692 0.051625733 -0.018814092 -0.03044798 -439.33572 0 Loop time of 0.177929 on 1 procs for 392 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 = -439.335708666 -439.335722023 -439.335722023 Force two-norm initial, final = 0.0944751 7.75063e-05 Force max component initial, final = 0.0860957 6.34748e-05 Final line search alpha, max atom move = 1 6.34748e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14865 | 0.14865 | 0.14865 | 0.0 | 83.55 Neigh | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 1.26 Comm | 0.0063193 | 0.0063193 | 0.0063193 | 0.0 | 3.55 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.20 Other | | 0.02027 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 65244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65244 -439.33893 -439.33893 -29.441779 2.3410032 -64.782425 -25.883914 -439.33893 0 65300 -439.33894 -439.33894 -0.029285565 -0.14220581 -0.054809539 0.10915865 -439.33894 0 65400 -439.33894 -439.33894 0.014429332 0.043825833 -0.015337903 0.014800066 -439.33894 0 65500 -439.33894 -439.33894 0.0025749848 -0.010448125 0.0020297696 0.01614331 -439.33894 0 65600 -439.33894 -439.33894 3.8954468e-06 -0.0011817034 0.0011798405 1.3549184e-05 -439.33894 0 65700 -439.33894 -439.33894 5.3602438e-06 3.4816583e-06 9.0482785e-06 3.5507946e-06 -439.33894 0 65800 -439.33894 -439.33894 -1.142535e-07 -1.6083719e-07 -1.443736e-07 -3.7549713e-08 -439.33894 0 65900 -439.33894 -439.33894 -1.8109753e-09 -1.0348864e-09 -3.2252225e-10 -4.0755174e-09 -439.33894 0 65983 -439.33894 -439.33894 1.160364e-09 1.3843302e-09 -8.3909855e-11 2.1806716e-09 -439.33894 0 Loop time of 0.359124 on 1 procs for 739 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 = -439.338925522 -439.338936275 -439.338936275 Force two-norm initial, final = 0.0865333 3.51825e-12 Force max component initial, final = 0.0796537 2.68121e-12 Final line search alpha, max atom move = 1 2.68121e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30234 | 0.30234 | 0.30234 | 0.0 | 84.19 Neigh | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.13 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 3.50 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.19 Other | | 0.04292 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 65983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65983 -439.3417 -439.3417 -24.889506 6.3559174 -59.385902 -21.638534 -439.3417 0 66000 -439.3417 -439.3417 4.3831259 10.902883 -2.2473848 4.4938796 -439.3417 0 66100 -439.3417 -439.3417 0.058824661 -0.019473855 0.2500012 -0.054053362 -439.3417 0 66200 -439.3417 -439.3417 0.0041773734 0.0033619206 0.0035878331 0.0055823666 -439.3417 0 66300 -439.3417 -439.3417 0.00042617471 0.00050585189 0.00064814163 0.00012453061 -439.3417 0 66379 -439.3417 -439.3417 -2.5255707e-06 -4.1021713e-06 -1.1257402e-06 -2.3488006e-06 -439.3417 0 Loop time of 0.175606 on 1 procs for 396 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 = -439.341695464 -439.341703819 -439.341703819 Force two-norm initial, final = 0.0786751 1.24877e-08 Force max component initial, final = 0.0730172 5.04353e-09 Final line search alpha, max atom move = 1 5.04353e-09 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14703 | 0.14703 | 0.14703 | 0.0 | 83.73 Neigh | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 1.23 Comm | 0.0061316 | 0.0061316 | 0.0061316 | 0.0 | 3.49 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.18 Other | | 0.01991 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 66379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66379 -439.34402 -439.34402 -20.173366 10.586267 -53.896435 -17.20993 -439.34402 0 66400 -439.34403 -439.34403 -0.18315045 -0.74141377 0.27761833 -0.085655914 -439.34403 0 66500 -439.34403 -439.34403 -0.18491525 0.054950814 -0.43694549 -0.17275109 -439.34403 0 66600 -439.34403 -439.34403 -0.1951007 -0.2783741 0.14194133 -0.44886932 -439.34403 0 66700 -439.34403 -439.34403 -0.074039035 -0.11022119 -0.15779106 0.045895144 -439.34403 0 66800 -439.34403 -439.34403 -0.064502708 -0.07374996 -0.15158603 0.031827869 -439.34403 0 66900 -439.34403 -439.34403 -0.0064852943 0.0022639398 -0.013843604 -0.007876219 -439.34403 0 66926 -439.34403 -439.34403 -0.0038445607 -0.011435877 -0.0061325341 0.006034729 -439.34403 0 Loop time of 0.252335 on 1 procs for 547 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 = -439.344023504 -439.344029723 -439.344029723 Force two-norm initial, final = 0.0711977 2.05129e-05 Force max component initial, final = 0.0662667 1.406e-05 Final line search alpha, max atom move = 1 1.406e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21219 | 0.21219 | 0.21219 | 0.0 | 84.09 Neigh | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.71 Comm | 0.0087564 | 0.0087564 | 0.0087564 | 0.0 | 3.47 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.19 Other | | 0.02903 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 66926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66926 -439.34592 -439.34592 -16.079142 14.663227 -49.519156 -13.381496 -439.34592 0 67000 -439.34592 -439.34592 0.40060505 0.90764694 0.30624628 -0.01207808 -439.34592 0 67100 -439.34592 -439.34592 0.24432124 -0.12547016 0.43809611 0.42033777 -439.34592 0 67200 -439.34592 -439.34592 0.11892109 0.19597367 0.17204207 -0.011252455 -439.34592 0 67300 -439.34592 -439.34592 -0.027390636 -0.031418081 -0.018087146 -0.032666682 -439.34592 0 67400 -439.34592 -439.34592 0.0038047861 -0.00078315764 0.0082940934 0.0039034224 -439.34592 0 67500 -439.34592 -439.34592 0.006824674 0.0071388313 0.0058863484 0.0074488423 -439.34592 0 67552 -439.34592 -439.34592 0.012893963 0.014295935 0.010579723 0.013806231 -439.34592 0 Loop time of 0.295495 on 1 procs for 626 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 = -439.345916887 -439.345921635 -439.345921635 Force two-norm initial, final = 0.0659097 2.79466e-05 Force max component initial, final = 0.0608841 1.75761e-05 Final line search alpha, max atom move = 1 1.75761e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24649 | 0.24649 | 0.24649 | 0.0 | 83.41 Neigh | 0.0030992 | 0.0030992 | 0.0030992 | 0.0 | 1.05 Comm | 0.010367 | 0.010367 | 0.010367 | 0.0 | 3.51 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.19 Other | | 0.03487 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 67552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67552 -439.34738 -439.34738 -12.729275 18.266437 -45.987671 -10.466593 -439.34738 0 67600 -439.34738 -439.34738 -0.39565807 0.0064489365 -0.58668699 -0.60673615 -439.34738 0 67700 -439.34738 -439.34738 -0.059126173 -0.064712168 0.032436698 -0.14510305 -439.34738 0 67800 -439.34738 -439.34738 -0.068695995 -0.14674651 -0.073123688 0.013782217 -439.34738 0 67900 -439.34738 -439.34738 -0.028013685 -0.045516871 0.0082176179 -0.046741802 -439.34738 0 68000 -439.34738 -439.34738 -5.1129924e-05 -0.00020256684 5.7228864e-05 -8.0517922e-06 -439.34738 0 68100 -439.34738 -439.34738 -2.2875537e-05 8.9024945e-05 -1.6890766e-05 -0.00014076079 -439.34738 0 68200 -439.34738 -439.34738 -1.4707079e-07 3.5028275e-07 -4.2007082e-09 -7.8729441e-07 -439.34738 0 68202 -439.34738 -439.34738 -4.4830189e-07 2.2257178e-06 -4.3730586e-06 8.0243514e-07 -439.34738 0 Loop time of 0.287934 on 1 procs for 650 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 = -439.347380706 -439.347384592 -439.347384592 Force two-norm initial, final = 0.0624276 6.1438e-09 Force max component initial, final = 0.0565416 5.37686e-09 Final line search alpha, max atom move = 1 5.37686e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24345 | 0.24345 | 0.24345 | 0.0 | 84.55 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.23 Comm | 0.01003 | 0.01003 | 0.01003 | 0.0 | 3.48 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.04 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.19 Other | | 0.03312 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 68202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68202 -439.34842 -439.34842 -9.2001919 22.250022 -42.414392 -7.4362062 -439.34842 0 68300 -439.34842 -439.34842 -0.00080421374 0.045662134 -0.045919065 -0.0021557104 -439.34842 0 68400 -439.34842 -439.34842 -0.00029677904 0.00076820591 -0.057407869 0.055749326 -439.34842 0 68500 -439.34842 -439.34842 0.010710269 0.0064109509 0.012281131 0.013438725 -439.34842 0 68600 -439.34842 -439.34842 0.0013645126 0.0028376365 0.0021661035 -0.00091020213 -439.34842 0 68700 -439.34842 -439.34842 7.3814564e-09 1.7508122e-08 8.2340738e-09 -3.5978269e-09 -439.34842 0 68779 -439.34842 -439.34842 8.0174516e-10 -2.5609507e-09 9.9423428e-10 3.9719519e-09 -439.34842 0 Loop time of 0.29298 on 1 procs for 577 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 = -439.348419935 -439.34842319 -439.34842319 Force two-norm initial, final = 0.0597755 7.42419e-12 Force max component initial, final = 0.0521478 4.88342e-12 Final line search alpha, max atom move = 1 4.88342e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24374 | 0.24374 | 0.24374 | 0.0 | 83.19 Neigh | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.77 Comm | 0.010786 | 0.010786 | 0.010786 | 0.0 | 3.68 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.06 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.20 Other | | 0.03545 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 68779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68779 -439.34903 -439.34903 -3.7640327 30.20022 -38.420775 -3.0715434 -439.34903 0 68800 -439.34903 -439.34903 0.0028149433 -0.037714569 -0.01500616 0.061165559 -439.34903 0 68900 -439.34903 -439.34903 0.091488734 0.21680282 0.097433603 -0.039770222 -439.34903 0 69000 -439.34903 -439.34903 0.076724122 0.038605522 0.062512264 0.12905458 -439.34903 0 69100 -439.34903 -439.34903 -0.0055273843 -0.073700111 0.043979902 0.013138057 -439.34903 0 69200 -439.34903 -439.34903 -6.9469239e-05 -0.00047149425 -0.00085722231 0.0011203088 -439.34903 0 69300 -439.34903 -439.34903 -1.7073515e-05 -7.6768808e-07 -0.00012671786 7.6265005e-05 -439.34903 0 69400 -439.34903 -439.34903 -6.3829251e-07 7.7898184e-06 -1.2851104e-05 3.1464078e-06 -439.34903 0 69500 -439.34903 -439.34903 3.5794373e-07 5.0328393e-07 5.7808605e-08 5.1273866e-07 -439.34903 0 69572 -439.34903 -439.34903 -2.8663037e-08 -4.0559919e-08 -6.8711996e-09 -3.8557993e-08 -439.34903 0 Loop time of 0.38446 on 1 procs for 793 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 = -439.349030244 -439.349033437 -439.349033437 Force two-norm initial, final = 0.0603558 7.12911e-11 Force max component initial, final = 0.0472375 4.98652e-11 Final line search alpha, max atom move = 1 4.98652e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32276 | 0.32276 | 0.32276 | 0.0 | 83.95 Neigh | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.34 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 3.53 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.20 Other | | 0.04585 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 69572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69572 -439.3492 -439.3492 2.1302283 39.143803 -34.378103 1.6249852 -439.3492 0 69600 -439.3492 -439.3492 0.2644952 0.17556681 -0.034119692 0.65203847 -439.3492 0 69700 -439.3492 -439.3492 -0.13969461 0.075520369 -0.35022914 -0.14437505 -439.3492 0 69800 -439.3492 -439.3492 -0.0010887894 -0.018372537 0.022053037 -0.0069468675 -439.3492 0 69900 -439.3492 -439.3492 -0.0043140393 0.010405151 -0.022906879 -0.00044038951 -439.3492 0 70000 -439.3492 -439.3492 -3.006092e-05 -5.7475815e-05 -6.4997651e-05 3.2290705e-05 -439.3492 0 70100 -439.3492 -439.3492 -4.1821174e-07 4.7162173e-07 3.1673894e-07 -2.0429959e-06 -439.3492 0 70200 -439.3492 -439.3492 7.5341587e-09 3.1749186e-08 -5.74615e-08 4.831479e-08 -439.3492 0 70300 -439.3492 -439.3492 2.5466299e-09 -2.4585601e-09 5.0748361e-09 5.0236138e-09 -439.3492 0 70374 -439.3492 -439.3492 -5.754825e-10 -6.959249e-10 -8.0636063e-10 -2.2416197e-10 -439.3492 0 Loop time of 0.393249 on 1 procs for 802 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 = -439.34919529 -439.349199022 -439.349199022 Force two-norm initial, final = 0.0642559 1.73918e-12 Force max component initial, final = 0.0481263 9.91447e-13 Final line search alpha, max atom move = 1 9.91447e-13 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33012 | 0.33012 | 0.33012 | 0.0 | 83.95 Neigh | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.33 Comm | 0.013729 | 0.013729 | 0.013729 | 0.0 | 3.49 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.19 Other | | 0.04721 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 70374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70374 -439.34887 -439.34887 -0.9971874 -40.802623 39.095227 -1.2841665 -439.34887 0 70400 -439.34887 -439.34887 0.77763996 0.7472851 0.66148535 0.92414942 -439.34887 0 70500 -439.34887 -439.34887 0.31286235 0.12308597 0.18212468 0.63337641 -439.34887 0 70600 -439.34887 -439.34887 -0.0015657131 -0.051213935 0.12679916 -0.080282363 -439.34887 0 70700 -439.34887 -439.34887 0.00014536763 0.00049368316 0.0014327355 -0.0014903158 -439.34887 0 70800 -439.34887 -439.34887 -6.6527402e-08 4.7863364e-08 -1.9912601e-07 -4.8319553e-08 -439.34887 0 70900 -439.34887 -439.34887 1.7565753e-09 -3.2989931e-09 4.718734e-10 8.0968458e-09 -439.34887 0 70921 -439.34887 -439.34887 -4.1037683e-09 -1.174468e-08 -3.9863171e-09 3.4196922e-09 -439.34887 0 Loop time of 0.309223 on 1 procs for 547 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 = -439.348865749 -439.348873927 -439.348873927 Force two-norm initial, final = 0.0700161 1.75547e-11 Force max component initial, final = 0.0501658 1.44405e-11 Final line search alpha, max atom move = 1 1.44405e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26317 | 0.26317 | 0.26317 | 0.0 | 85.11 Neigh | 0.0028605 | 0.0028605 | 0.0028605 | 0.0 | 0.93 Comm | 0.0097287 | 0.0097287 | 0.0097287 | 0.0 | 3.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.18 Other | | 0.03282 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 70921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70921 -439.348 -439.348 7.7899235 -30.117901 43.435571 10.052101 -439.348 0 71000 -439.34801 -439.34801 -0.03257737 0.11943455 -0.064169332 -0.15299733 -439.34801 0 71100 -439.34801 -439.34801 0.0023664449 0.02940642 0.026165434 -0.048472519 -439.34801 0 71200 -439.34801 -439.34801 -0.032045952 -0.1568203 -0.013435548 0.074117994 -439.34801 0 71300 -439.34801 -439.34801 -0.16039168 -0.11993899 0.0977552 -0.45899126 -439.34801 0 71400 -439.34801 -439.34801 -0.024835338 -0.015632798 -0.027407679 -0.031465536 -439.34801 0 71500 -439.34801 -439.34801 -0.016065928 -0.001498867 -0.046118771 -0.00058014675 -439.34801 0 71600 -439.34801 -439.34801 -0.090879917 -0.10719363 -0.040578536 -0.12486758 -439.34801 0 71700 -439.34801 -439.34801 -8.1941089e-05 0.0017074541 0.0015364524 -0.0034897298 -439.34801 0 71800 -439.34801 -439.34801 -2.7124726e-05 -2.5534712e-05 -2.1791663e-05 -3.4047804e-05 -439.34801 0 71900 -439.34801 -439.34801 -1.5135118e-06 -6.5914303e-07 -2.0573572e-06 -1.8240352e-06 -439.34801 0 71986 -439.34801 -439.34801 4.1458567e-08 1.2653464e-08 6.1550061e-08 5.0172177e-08 -439.34801 0 Loop time of 0.581019 on 1 procs for 1065 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 = -439.348003346 -439.348010114 -439.348010114 Force two-norm initial, final = 0.0666037 9.93066e-11 Force max component initial, final = 0.053403 7.56709e-11 Final line search alpha, max atom move = 1 7.56709e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49027 | 0.49027 | 0.49027 | 0.0 | 84.38 Neigh | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.21 Comm | 0.019716 | 0.019716 | 0.019716 | 0.0 | 3.39 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.19 Other | | 0.06852 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 71986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71986 -439.34663 -439.34663 15.077115 -20.749033 47.77008 18.210298 -439.34663 0 72000 -439.34664 -439.34664 -1.7495779 2.0289161 -3.108648 -4.1690018 -439.34664 0 72100 -439.34664 -439.34664 -0.020686735 -0.0018408488 -0.0092861473 -0.05093321 -439.34664 0 72200 -439.34664 -439.34664 0.026073013 0.044590333 0.016677088 0.016951618 -439.34664 0 72300 -439.34664 -439.34664 0.050024306 0.052394516 0.083290467 0.014387933 -439.34664 0 72400 -439.34664 -439.34664 -0.037944023 -0.025312535 -0.016758506 -0.071761027 -439.34664 0 72500 -439.34664 -439.34664 -0.00030767951 -0.00033396108 -0.0001515622 -0.00043751523 -439.34664 0 72600 -439.34664 -439.34664 -2.0991697e-06 -2.0887706e-07 -3.8377186e-06 -2.2509134e-06 -439.34664 0 72700 -439.34664 -439.34664 -1.998367e-09 1.2268094e-08 -2.2689999e-09 -1.5994195e-08 -439.34664 0 72800 -439.34664 -439.34664 4.1834766e-10 -1.9754832e-09 1.1196371e-09 2.1108891e-09 -439.34664 0 72852 -439.34664 -439.34664 -1.8976783e-09 -6.8975339e-10 -4.0751714e-10 -4.5957644e-09 -439.34664 0 Loop time of 0.484431 on 1 procs for 866 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 = -439.346630901 -439.346638736 -439.346638736 Force two-norm initial, final = 0.0684245 5.95257e-12 Force max component initial, final = 0.0587324 5.65042e-12 Final line search alpha, max atom move = 1 5.65042e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41243 | 0.41243 | 0.41243 | 0.0 | 85.14 Neigh | 0.0023549 | 0.0023549 | 0.0023549 | 0.0 | 0.49 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 3.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.17 Other | | 0.05328 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 72852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72852 -439.34476 -439.34476 20.192923 -15.341503 52.015919 23.904355 -439.34476 0 72900 -439.34477 -439.34477 0.19425591 0.57988784 0.21762367 -0.21474377 -439.34477 0 73000 -439.34477 -439.34477 0.41024097 0.48407532 0.72179115 0.024856439 -439.34477 0 73100 -439.34477 -439.34477 -0.0011754976 -0.0017652495 -0.0059968436 0.0042356002 -439.34477 0 73200 -439.34477 -439.34477 -0.0081714451 -0.0098340522 -0.005438949 -0.0092413341 -439.34477 0 73300 -439.34477 -439.34477 -1.8954279e-05 -1.8833519e-05 -1.8209355e-05 -1.9819964e-05 -439.34477 0 73337 -439.34477 -439.34477 2.4472531e-09 3.9635318e-08 2.222186e-07 -2.5451216e-07 -439.34477 0 Loop time of 0.383899 on 1 procs for 485 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 = -439.344764082 -439.344774021 -439.344774021 Force two-norm initial, final = 0.0736315 9.98899e-10 Force max component initial, final = 0.0639531 3.12922e-10 Final line search alpha, max atom move = 1 3.12922e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30797 | 0.30797 | 0.30797 | 0.0 | 80.22 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 5.20 Comm | 0.009846 | 0.009846 | 0.009846 | 0.0 | 2.56 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.04548 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 73337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73337 -439.3424 -439.3424 25.095654 -11.08658 57.214604 29.158937 -439.3424 0 73400 -439.34241 -439.34241 -0.55875843 -0.61932398 -0.43300707 -0.62394425 -439.34241 0 73500 -439.34241 -439.34241 0.57865385 0.58264518 1.3578943 -0.20457789 -439.34241 0 73600 -439.34241 -439.34241 0.066848355 -0.023127287 0.14119941 0.082472944 -439.34241 0 73700 -439.34241 -439.34241 -0.026333253 -0.072812177 0.19794527 -0.20413285 -439.34241 0 73800 -439.34241 -439.34241 0.023460754 0.029993789 0.089668723 -0.049280251 -439.34241 0 73900 -439.34241 -439.34241 0.013632769 0.032647741 0.017101829 -0.0088512625 -439.34241 0 74000 -439.34241 -439.34241 0.041626049 0.062263463 0.012720002 0.049894682 -439.34241 0 74100 -439.34241 -439.34241 0.0045265837 0.0064383743 0.0021586711 0.0049827057 -439.34241 0 74200 -439.34241 -439.34241 -0.00028836264 -0.00019426797 -0.00050725237 -0.00016356759 -439.34241 0 74300 -439.34241 -439.34241 4.8626468e-08 9.765157e-07 -1.9951855e-07 -6.3111775e-07 -439.34241 0 74400 -439.34241 -439.34241 5.5722229e-09 -6.3489237e-08 1.1867358e-07 -3.8467679e-08 -439.34241 0 74439 -439.34241 -439.34241 3.9721428e-08 -2.5996861e-08 9.8705373e-08 4.6455771e-08 -439.34241 0 Loop time of 0.701213 on 1 procs for 1102 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 = -439.342399807 -439.342412265 -439.342412265 Force two-norm initial, final = 0.0810444 1.38239e-10 Force max component initial, final = 0.0703456 1.21355e-10 Final line search alpha, max atom move = 1 1.21355e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56501 | 0.56501 | 0.56501 | 0.0 | 80.58 Neigh | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.48 Comm | 0.035171 | 0.035171 | 0.035171 | 0.0 | 5.02 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.16 Other | | 0.09637 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 74439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74439 -439.33953 -439.33953 29.973559 -7.0585909 62.822426 34.15684 -439.33953 0 74500 -439.33955 -439.33955 -0.062213057 0.52346032 -0.24708023 -0.46301926 -439.33955 0 74600 -439.33955 -439.33955 0.070304458 0.10801154 0.027752734 0.075149098 -439.33955 0 74700 -439.33955 -439.33955 0.052691396 -0.034553399 0.059550417 0.13307717 -439.33955 0 74800 -439.33955 -439.33955 0.26120294 0.21604975 0.34544271 0.22211636 -439.33955 0 74900 -439.33955 -439.33955 -0.0027574116 -0.0034115205 0.00076484083 -0.0056255552 -439.33955 0 75000 -439.33955 -439.33955 -0.0028721191 0.00060088869 -0.0043050141 -0.0049122318 -439.33955 0 75100 -439.33955 -439.33955 -0.0022249661 -0.00043989905 0.0018826005 -0.0081175997 -439.33955 0 75200 -439.33955 -439.33955 -3.2082299e-05 -9.3474611e-06 -5.7173234e-05 -2.9726203e-05 -439.33955 0 75300 -439.33955 -439.33955 9.0261855e-07 -1.3413122e-06 -5.6056195e-07 4.6097298e-06 -439.33955 0 75334 -439.33955 -439.33955 3.0864912e-08 7.138965e-08 2.1846146e-07 -1.9725637e-07 -439.33955 0 Loop time of 0.452366 on 1 procs for 895 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 = -439.339532906 -439.339548151 -439.339548151 Force two-norm initial, final = 0.0894106 3.81867e-10 Force max component initial, final = 0.0772415 2.68594e-10 Final line search alpha, max atom move = 1 2.68594e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37851 | 0.37851 | 0.37851 | 0.0 | 83.67 Neigh | 0.0035589 | 0.0035589 | 0.0035589 | 0.0 | 0.79 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 3.49 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.04 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.19 Other | | 0.05348 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 75334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75334 -439.33616 -439.33616 35.05822 -3.0552988 68.56638 39.663579 -439.33616 0 75400 -439.33618 -439.33618 1.0766999 1.3954698 0.71742234 1.1172077 -439.33618 0 75500 -439.33618 -439.33618 0.21046905 0.1318967 -0.76986126 1.2693717 -439.33618 0 75600 -439.33618 -439.33618 -0.0066099227 0.025779825 -0.010907143 -0.03470245 -439.33618 0 75639 -439.33618 -439.33618 -0.00051958761 -0.0032744579 0.0062817782 -0.0045660831 -439.33618 0 Loop time of 0.134891 on 1 procs for 305 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 = -439.336160261 -439.336178668 -439.336178668 Force two-norm initial, final = 0.0986653 1.42987e-05 Force max component initial, final = 0.0843052 7.72346e-06 Final line search alpha, max atom move = 1 7.72346e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11229 | 0.11229 | 0.11229 | 0.0 | 83.25 Neigh | 0.0027149 | 0.0027149 | 0.0027149 | 0.0 | 2.01 Comm | 0.0047121 | 0.0047121 | 0.0047121 | 0.0 | 3.49 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.17 Other | | 0.0149 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 75639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75639 -439.33228 -439.33228 40.565334 0.96035325 74.606679 46.128969 -439.33228 0 75700 -439.3323 -439.3323 -0.39860267 -0.59822317 0.17651697 -0.77410182 -439.3323 0 75800 -439.3323 -439.3323 0.116894 0.30775236 0.17284703 -0.12991738 -439.3323 0 75900 -439.3323 -439.3323 0.027592707 0.0087436908 0.036461076 0.037573354 -439.3323 0 76000 -439.3323 -439.3323 0.0037270833 -0.003422575 -0.0007166213 0.015320446 -439.3323 0 76100 -439.3323 -439.3323 0.00011653555 -5.8093743e-05 0.00043080721 -2.3106813e-05 -439.3323 0 76200 -439.3323 -439.3323 7.3768773e-08 -2.90498e-06 6.4459413e-07 2.4816922e-06 -439.3323 0 76300 -439.3323 -439.3323 7.509941e-09 4.0110693e-08 -1.9862431e-08 2.281561e-09 -439.3323 0 76309 -439.3323 -439.3323 -3.6249899e-09 -3.3698204e-09 -2.4908242e-09 -5.0143251e-09 -439.3323 0 Loop time of 0.331529 on 1 procs for 670 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 = -439.332278165 -439.332300454 -439.332300454 Force two-norm initial, final = 0.109202 9.87187e-12 Force max component initial, final = 0.0917338 6.16552e-12 Final line search alpha, max atom move = 1 6.16552e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27579 | 0.27579 | 0.27579 | 0.0 | 83.19 Neigh | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 1.40 Comm | 0.011577 | 0.011577 | 0.011577 | 0.0 | 3.49 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.20 Other | | 0.03875 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 76309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76309 -439.32789 -439.32789 45.831492 4.8550363 80.42036 52.21908 -439.32789 0 76400 -439.32791 -439.32791 -0.11446865 -0.24178034 -0.18136828 0.079742654 -439.32791 0 76500 -439.32791 -439.32791 -0.0036369303 0.44806327 -0.27722987 -0.18174419 -439.32791 0 76600 -439.32791 -439.32791 -0.16690738 -0.1111993 -0.19469543 -0.19482741 -439.32791 0 76700 -439.32791 -439.32791 0.034855982 -2.7482579e-05 0.053987949 0.050607481 -439.32791 0 76800 -439.32791 -439.32791 -6.6592418e-06 -2.3550895e-05 1.2249699e-05 -8.676529e-06 -439.32791 0 76842 -439.32791 -439.32791 3.3073093e-05 3.864704e-05 2.8189431e-05 3.2382808e-05 -439.32791 0 Loop time of 0.359417 on 1 procs for 533 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.327885565 -439.327912118 -439.327912118 Force two-norm initial, final = 0.119544 7.18847e-08 Force max component initial, final = 0.0988842 4.75231e-08 Final line search alpha, max atom move = 1 4.75231e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2961 | 0.2961 | 0.2961 | 0.0 | 82.38 Neigh | 0.0042 | 0.0042 | 0.0042 | 0.0 | 1.17 Comm | 0.0098283 | 0.0098283 | 0.0098283 | 0.0 | 2.73 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.16 Other | | 0.04865 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 76842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76842 -439.32298 -439.32298 50.853813 8.6312054 86.023434 57.906798 -439.32298 0 76900 -439.32301 -439.32301 -2.7597242 0.027559076 -6.2771458 -2.0295859 -439.32301 0 77000 -439.32302 -439.32302 0.061891972 -0.099512341 -0.082620149 0.36780841 -439.32302 0 77100 -439.32302 -439.32302 -0.10147176 -0.061784194 -0.039823196 -0.20280788 -439.32302 0 77200 -439.32302 -439.32302 -8.6931769e-05 -0.023903723 0.018270487 0.0053724404 -439.32302 0 77300 -439.32302 -439.32302 0.0079825694 0.0088772444 -0.0028462348 0.017916699 -439.32302 0 77312 -439.32302 -439.32302 0.0036120809 0.011889478 -0.0030512341 0.0019979985 -439.32302 0 Loop time of 0.211949 on 1 procs for 470 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 = -439.322984319 -439.323015361 -439.323015361 Force two-norm initial, final = 0.129586 1.62574e-05 Force max component initial, final = 0.105776 1.46205e-05 Final line search alpha, max atom move = 1 1.46205e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17831 | 0.17831 | 0.17831 | 0.0 | 84.13 Neigh | 0.0039361 | 0.0039361 | 0.0039361 | 0.0 | 1.86 Comm | 0.0069852 | 0.0069852 | 0.0069852 | 0.0 | 3.30 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.18 Other | | 0.02224 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 77312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77312 -439.31758 -439.31758 55.66584 12.322359 91.419093 63.256067 -439.31758 0 77400 -439.31761 -439.31761 0.23743838 0.33711249 0.35027155 0.024931104 -439.31761 0 77500 -439.31761 -439.31761 0.20070014 0.16851521 0.11502944 0.31855577 -439.31761 0 77524 -439.31761 -439.31761 0.087417097 0.22817138 -0.026870612 0.060950524 -439.31761 0 Loop time of 0.0956571 on 1 procs for 212 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 = -439.317578899 -439.317614587 -439.317614587 Force two-norm initial, final = 0.139314 0.000306382 Force max component initial, final = 0.112414 0.000280592 Final line search alpha, max atom move = 1 0.000280592 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077437 | 0.077437 | 0.077437 | 0.0 | 80.95 Neigh | 0.0043566 | 0.0043566 | 0.0043566 | 0.0 | 4.55 Comm | 0.0034645 | 0.0034645 | 0.0034645 | 0.0 | 3.62 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.03 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.17 Other | | 0.01021 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 77524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77524 -439.31168 -439.31168 60.445316 16.159653 96.600329 68.575965 -439.31168 0 77600 -439.31172 -439.31172 -1.0724461 -0.89348033 -1.5524519 -0.77140621 -439.31172 0 77700 -439.31172 -439.31172 -0.016513463 -0.026037299 -0.040084663 0.016581574 -439.31172 0 77800 -439.31172 -439.31172 0.015217786 0.03904769 -0.019176712 0.02578238 -439.31172 0 77855 -439.31172 -439.31172 -0.0051342491 -0.0073950508 -0.0039426721 -0.0040650243 -439.31172 0 Loop time of 0.146743 on 1 procs for 331 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 = -439.311676014 -439.31171652 -439.31171652 Force two-norm initial, final = 0.148938 1.3075e-05 Force max component initial, final = 0.118789 9.09428e-06 Final line search alpha, max atom move = 1 9.09428e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11929 | 0.11929 | 0.11929 | 0.0 | 81.29 Neigh | 0.006155 | 0.006155 | 0.006155 | 0.0 | 4.19 Comm | 0.0053141 | 0.0053141 | 0.0053141 | 0.0 | 3.62 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.18 Other | | 0.01567 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 77855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77855 -439.30528 -439.30528 64.889136 19.478964 101.64407 73.54437 -439.30528 0 77900 -439.30533 -439.30533 -0.76253757 -2.0400469 -2.8285922 2.5810264 -439.30533 0 78000 -439.30533 -439.30533 0.026277799 0.14911564 -0.39752937 0.32724713 -439.30533 0 78100 -439.30533 -439.30533 -0.0046309249 0.015685879 -0.0082310963 -0.021347557 -439.30533 0 78110 -439.30533 -439.30533 -0.0062002891 0.029721804 -0.017228222 -0.03109445 -439.30533 0 Loop time of 0.110512 on 1 procs for 255 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 = -439.305284417 -439.305329825 -439.305329825 Force two-norm initial, final = 0.158165 6.08679e-05 Force max component initial, final = 0.124995 3.82387e-05 Final line search alpha, max atom move = 1 3.82387e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09128 | 0.09128 | 0.09128 | 0.0 | 82.60 Neigh | 0.0031233 | 0.0031233 | 0.0031233 | 0.0 | 2.83 Comm | 0.0039182 | 0.0039182 | 0.0039182 | 0.0 | 3.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.17 Other | | 0.01196 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 78110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78110 -439.29841 -439.29841 69.232836 23.001912 106.47603 78.22057 -439.29841 0 78200 -439.29846 -439.29846 0.54779393 1.0005649 0.42825838 0.21455849 -439.29846 0 78300 -439.29847 -439.29847 0.078018621 0.16242633 0.02638367 0.045245862 -439.29847 0 78400 -439.29847 -439.29847 0.026595056 0.033945788 0.037581045 0.0082583368 -439.29847 0 78500 -439.29847 -439.29847 -0.00049841422 -0.00051539743 -0.00049344476 -0.00048640046 -439.29847 0 78600 -439.29847 -439.29847 -8.3171346e-08 -5.5676039e-08 -1.0964317e-07 -8.4194831e-08 -439.29847 0 78700 -439.29847 -439.29847 2.7623246e-08 3.9062671e-08 3.9536468e-08 4.2705982e-09 -439.29847 0 78707 -439.29847 -439.29847 -1.1676417e-08 -3.4176397e-09 -1.1681411e-08 -1.99302e-08 -439.29847 0 Loop time of 0.270136 on 1 procs for 597 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 = -439.298414741 -439.298465125 -439.298465125 Force two-norm initial, final = 0.167075 2.95727e-11 Force max component initial, final = 0.130941 2.45103e-11 Final line search alpha, max atom move = 1 2.45103e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22408 | 0.22408 | 0.22408 | 0.0 | 82.95 Neigh | 0.0057449 | 0.0057449 | 0.0057449 | 0.0 | 2.13 Comm | 0.0096881 | 0.0096881 | 0.0096881 | 0.0 | 3.59 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.18 Other | | 0.03004 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 78707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78707 -439.29108 -439.29108 73.404464 26.399407 111.16965 82.644333 -439.29108 0 78800 -439.29113 -439.29113 -0.35311833 -0.17118806 -0.51711715 -0.37104977 -439.29113 0 78900 -439.29113 -439.29113 0.0045394376 0.010401476 0.0018530239 0.0013638131 -439.29113 0 79000 -439.29113 -439.29113 -0.005755718 0.010301056 0.012859677 -0.040427886 -439.29113 0 79100 -439.29113 -439.29113 -0.0010494266 0.002406827 -0.002766116 -0.0027889908 -439.29113 0 79200 -439.29113 -439.29113 0.00080299875 0.0010983649 0.00061287406 0.00069775726 -439.29113 0 79278 -439.29113 -439.29113 9.1518188e-07 -4.0918459e-07 6.1598484e-06 -3.0051182e-06 -439.29113 0 Loop time of 0.261645 on 1 procs for 571 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 = -439.291079585 -439.29113483 -439.29113483 Force two-norm initial, final = 0.175685 8.6211e-09 Force max component initial, final = 0.136719 7.57531e-09 Final line search alpha, max atom move = 1 7.57531e-09 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21534 | 0.21534 | 0.21534 | 0.0 | 82.30 Neigh | 0.0075831 | 0.0075831 | 0.0075831 | 0.0 | 2.90 Comm | 0.0093467 | 0.0093467 | 0.0093467 | 0.0 | 3.57 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.05 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.18 Other | | 0.02877 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 79278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79278 -439.28329 -439.28329 77.40541 29.777727 115.68742 86.751089 -439.28329 0 79300 -439.28335 -439.28335 -6.3783272 0.65938809 -11.265625 -8.5287445 -439.28335 0 79400 -439.28335 -439.28335 0.41819007 0.56124916 0.39824128 0.29507976 -439.28335 0 79500 -439.28335 -439.28335 0.0041460381 0.0050807261 0.0040004456 0.0033569426 -439.28335 0 79600 -439.28335 -439.28335 -1.3208086e-05 -0.00011948108 6.7825494e-05 1.2031325e-05 -439.28335 0 79700 -439.28335 -439.28335 3.8509303e-09 -2.0201621e-08 1.350878e-08 1.8245632e-08 -439.28335 0 79800 -439.28335 -439.28335 2.5246668e-09 -6.68946e-09 7.0076683e-09 7.255792e-09 -439.28335 0 79834 -439.28335 -439.28335 -2.4231721e-09 -3.2665607e-09 -2.1476229e-09 -1.8553327e-09 -439.28335 0 Loop time of 0.248629 on 1 procs for 556 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 = -439.283292841 -439.283352975 -439.283352975 Force two-norm initial, final = 0.183932 5.52583e-12 Force max component initial, final = 0.14228 4.01775e-12 Final line search alpha, max atom move = 1 4.01775e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20523 | 0.20523 | 0.20523 | 0.0 | 82.55 Neigh | 0.0066178 | 0.0066178 | 0.0066178 | 0.0 | 2.66 Comm | 0.0088139 | 0.0088139 | 0.0088139 | 0.0 | 3.54 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.18 Other | | 0.02742 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 79834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79834 -439.27507 -439.27507 81.252753 33.115688 120.05319 90.589376 -439.27507 0 79900 -439.27513 -439.27513 2.702998 1.2586373 0.90990812 5.9404487 -439.27513 0 80000 -439.27514 -439.27514 -0.04393339 -0.074003821 0.033640838 -0.091437188 -439.27514 0 80100 -439.27514 -439.27514 -0.028882144 -0.04351 -0.056085807 0.012949376 -439.27514 0 80200 -439.27514 -439.27514 -0.032851732 -0.012675199 -0.057332322 -0.028547673 -439.27514 0 80300 -439.27514 -439.27514 0.0092835146 0.015460164 0.0013861892 0.011004191 -439.27514 0 80308 -439.27514 -439.27514 -0.002634235 0.0077752713 -0.012260912 -0.0034170643 -439.27514 0 Loop time of 0.213868 on 1 procs for 474 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 = -439.275070098 -439.275135091 -439.275135091 Force two-norm initial, final = 0.19186 1.86322e-05 Force max component initial, final = 0.147656 1.50796e-05 Final line search alpha, max atom move = 1 1.50796e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17572 | 0.17572 | 0.17572 | 0.0 | 82.16 Neigh | 0.0067289 | 0.0067289 | 0.0067289 | 0.0 | 3.15 Comm | 0.0075557 | 0.0075557 | 0.0075557 | 0.0 | 3.53 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.17 Other | | 0.02342 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 80308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80308 -439.26643 -439.26643 84.954625 36.428904 124.26153 94.173438 -439.26643 0 80400 -439.2665 -439.2665 2.2389661 -0.15272333 3.4912894 3.3783324 -439.2665 0 80500 -439.2665 -439.2665 1.2879134 1.7594481 1.3488782 0.75541379 -439.2665 0 80600 -439.2665 -439.2665 -0.015607909 -0.042151517 -0.0300683 0.025396089 -439.2665 0 80700 -439.2665 -439.2665 0.0011304151 -0.00099461289 0.0077376408 -0.0033517826 -439.2665 0 80800 -439.2665 -439.2665 3.3719608e-08 2.3990104e-06 -1.9136175e-06 -3.8423408e-07 -439.2665 0 80900 -439.2665 -439.2665 -2.8048928e-08 -5.6620909e-08 -4.1001413e-08 1.3475538e-08 -439.2665 0 81000 -439.2665 -439.2665 -6.403851e-09 -6.9437522e-09 -1.3028737e-08 7.6093603e-10 -439.2665 0 81059 -439.2665 -439.2665 -4.4119726e-10 -3.8296671e-10 -1.053869e-09 1.132439e-10 -439.2665 0 Loop time of 0.375282 on 1 procs for 751 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 = -439.266428276 -439.266498089 -439.266498089 Force two-norm initial, final = 0.199475 1.80477e-12 Force max component initial, final = 0.152838 1.2962e-12 Final line search alpha, max atom move = 1 1.2962e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30895 | 0.30895 | 0.30895 | 0.0 | 82.32 Neigh | 0.0091095 | 0.0091095 | 0.0091095 | 0.0 | 2.43 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 3.54 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.19 Other | | 0.04312 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 81059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81059 -439.25739 -439.25739 88.529459 39.701343 128.3559 97.531138 -439.25739 0 81100 -439.25746 -439.25746 -0.75404594 -15.177196 12.923248 -0.0081895354 -439.25746 0 81200 -439.25746 -439.25746 -0.06317661 -0.46332892 0.21062578 0.063173305 -439.25746 0 81300 -439.25746 -439.25746 -0.031796155 -0.024776027 -0.034031907 -0.03658053 -439.25746 0 81400 -439.25746 -439.25746 -0.01747517 -0.032249669 0.011900265 -0.032076107 -439.25746 0 81500 -439.25746 -439.25746 -0.00049264077 -0.0010865785 -0.0016696843 0.0012783405 -439.25746 0 81524 -439.25746 -439.25746 -0.0012778989 -0.0048031706 -0.00090112238 0.0018705962 -439.25746 0 Loop time of 0.208333 on 1 procs for 465 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 = -439.257385564 -439.257460182 -439.257460182 Force two-norm initial, final = 0.206829 7.89176e-06 Force max component initial, final = 0.157881 5.90851e-06 Final line search alpha, max atom move = 1 5.90851e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17067 | 0.17067 | 0.17067 | 0.0 | 81.92 Neigh | 0.0070953 | 0.0070953 | 0.0070953 | 0.0 | 3.41 Comm | 0.0074213 | 0.0074213 | 0.0074213 | 0.0 | 3.56 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.17 Other | | 0.02273 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 81524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81524 -439.24796 -439.24796 91.9774 42.95813 132.30437 100.6697 -439.24796 0 81600 -439.24804 -439.24804 -0.85017854 -1.1203039 0.26484903 -1.6950808 -439.24804 0 81700 -439.24804 -439.24804 0.18718892 0.28785269 0.18413629 0.089577786 -439.24804 0 81800 -439.24804 -439.24804 8.1081861e-05 0.0047151095 0.00079446051 -0.0052663244 -439.24804 0 81900 -439.24804 -439.24804 2.9855715e-08 -1.5433491e-07 1.3558195e-07 1.083201e-07 -439.24804 0 81906 -439.24804 -439.24804 5.8382129e-10 2.4051923e-06 2.0831793e-07 -2.6117588e-06 -439.24804 0 Loop time of 0.18483 on 1 procs for 382 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 = -439.247961411 -439.248040814 -439.248040814 Force two-norm initial, final = 0.213905 4.4154e-09 Force max component initial, final = 0.162746 3.21281e-09 Final line search alpha, max atom move = 1 3.21281e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14664 | 0.14664 | 0.14664 | 0.0 | 79.34 Neigh | 0.01109 | 0.01109 | 0.01109 | 0.0 | 6.00 Comm | 0.0067847 | 0.0067847 | 0.0067847 | 0.0 | 3.67 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.17 Other | | 0.01994 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 81906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81906 -439.23818 -439.23818 95.314355 46.212137 136.12779 103.60314 -439.23818 0 82000 -439.23826 -439.23826 -1.1580989 -0.26592638 -2.0852915 -1.1230787 -439.23826 0 82100 -439.23826 -439.23826 -0.16151589 -0.23492941 -0.12128151 -0.12833676 -439.23826 0 82200 -439.23826 -439.23826 -0.072238874 -0.12839018 0.051880855 -0.14020729 -439.23826 0 82300 -439.23826 -439.23826 -0.022910398 -0.01690118 -0.022506441 -0.029323572 -439.23826 0 82400 -439.23826 -439.23826 -0.0012894472 -0.002360505 -0.00041408302 -0.0010937537 -439.23826 0 82417 -439.23826 -439.23826 6.2926729e-05 1.3746686e-05 8.0207297e-05 9.4826204e-05 -439.23826 0 Loop time of 0.225092 on 1 procs for 511 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 = -439.238176426 -439.238260617 -439.238260617 Force two-norm initial, final = 0.220734 2.25523e-07 Force max component initial, final = 0.167457 1.16655e-07 Final line search alpha, max atom move = 1 1.16655e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18424 | 0.18424 | 0.18424 | 0.0 | 81.85 Neigh | 0.0082903 | 0.0082903 | 0.0082903 | 0.0 | 3.68 Comm | 0.0080209 | 0.0080209 | 0.0080209 | 0.0 | 3.56 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.16 Other | | 0.0241 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 34 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 : 82417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82417 -439.22805 -439.22805 98.545194 49.454672 139.82879 106.35212 -439.22805 0 82500 -439.22814 -439.22814 2.103603 5.3178718 4.0267388 -3.0338017 -439.22814 0 82600 -439.22814 -439.22814 -0.062938455 0.00069594649 -0.096707018 -0.092804293 -439.22814 0 82700 -439.22814 -439.22814 -5.0090202e-05 -0.00064316442 -8.687901e-05 0.00057977283 -439.22814 0 82800 -439.22814 -439.22814 1.8628573e-06 -8.8132256e-06 8.0002223e-06 6.4015753e-06 -439.22814 0 82900 -439.22814 -439.22814 7.6136565e-09 -1.2915986e-08 -5.6340388e-09 4.1390994e-08 -439.22814 0 83000 -439.22814 -439.22814 6.5540899e-09 1.2968392e-08 -9.7168304e-09 1.6410708e-08 -439.22814 0 83100 -439.22814 -439.22814 -1.792525e-08 -1.1002542e-08 -2.7445447e-08 -1.5327761e-08 -439.22814 0 83200 -439.22814 -439.22814 -8.877798e-10 8.9262145e-09 -5.459922e-09 -6.1296319e-09 -439.22814 0 83300 -439.22814 -439.22814 4.0423631e-10 9.64165e-10 1.2497868e-09 -1.0012429e-09 -439.22814 0 83364 -439.22814 -439.22814 3.5807121e-11 -6.3193475e-11 2.568129e-10 -8.6198058e-11 -439.22814 0 Loop time of 0.406778 on 1 procs for 947 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 = -439.22805238 -439.228141383 -439.228141383 Force two-norm initial, final = 0.227332 1.18142e-12 Force max component initial, final = 0.172019 3.60989e-13 Final line search alpha, max atom move = 1 3.60989e-13 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34151 | 0.34151 | 0.34151 | 0.0 | 83.95 Neigh | 0.0050147 | 0.0050147 | 0.0050147 | 0.0 | 1.23 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 3.50 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.18 Other | | 0.04512 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 83364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83364 -439.21761 -439.21761 101.67952 52.695923 143.41315 108.92947 -439.21761 0 83400 -439.2177 -439.2177 -2.2269265 -7.5704364 2.2810945 -1.3914376 -439.2177 0 83500 -439.21771 -439.21771 0.039380115 0.75764935 -1.4689658 0.82945679 -439.21771 0 83600 -439.21771 -439.21771 -0.063424726 -0.044253909 -0.062796789 -0.083223482 -439.21771 0 83700 -439.21771 -439.21771 -0.0013257275 -0.0093279793 0.0037158281 0.0016349687 -439.21771 0 83800 -439.21771 -439.21771 8.6959624e-05 0.00015828495 -4.2238006e-05 0.00014483193 -439.21771 0 83900 -439.21771 -439.21771 -8.6345731e-06 2.1855297e-06 1.1859673e-05 -3.9948922e-05 -439.21771 0 84000 -439.21771 -439.21771 -3.7461337e-08 1.8431016e-07 -9.3033806e-08 -2.0366037e-07 -439.21771 0 84100 -439.21771 -439.21771 -8.6405024e-09 -1.0356245e-08 -4.793478e-09 -1.0771784e-08 -439.21771 0 84200 -439.21771 -439.21771 6.0289684e-10 1.1630614e-09 3.4891007e-10 2.9671906e-10 -439.21771 0 84300 -439.21771 -439.21771 4.3759757e-09 2.0288974e-09 3.6145418e-09 7.4844879e-09 -439.21771 0 84399 -439.21771 -439.21771 3.7393529e-09 2.7254182e-09 4.7294305e-09 3.7632101e-09 -439.21771 0 Loop time of 0.485208 on 1 procs for 1035 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 = -439.217612187 -439.217706052 -439.217706052 Force two-norm initial, final = 0.233717 8.21555e-12 Force max component initial, final = 0.176438 5.8184e-12 Final line search alpha, max atom move = 1 5.8184e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40094 | 0.40094 | 0.40094 | 0.0 | 82.63 Neigh | 0.010746 | 0.010746 | 0.010746 | 0.0 | 2.21 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 3.64 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.05 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.19 Other | | 0.05468 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 84399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84399 -439.20688 -439.20688 104.72568 55.941012 146.88591 111.35013 -439.20688 0 84400 -439.20688 -439.20688 -23.57815 -64.165849 15.875156 -22.443756 -439.20688 0 84500 -439.20698 -439.20698 0.1482761 -5.6424481 2.7335377 3.3537387 -439.20698 0 84600 -439.20698 -439.20698 0.24869651 0.37227135 0.13786633 0.23595184 -439.20698 0 84700 -439.20698 -439.20698 -0.0015309353 0.026547351 -0.035179491 0.0040393336 -439.20698 0 84800 -439.20698 -439.20698 0.0041849171 0.0029650847 0.0049345531 0.0046551135 -439.20698 0 84857 -439.20698 -439.20698 -3.3080831e-05 -4.801683e-05 -2.8135204e-05 -2.309046e-05 -439.20698 0 Loop time of 0.226054 on 1 procs for 458 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 = -439.206879911 -439.206978729 -439.206978729 Force two-norm initial, final = 0.239906 7.43301e-08 Force max component initial, final = 0.18072 5.90824e-08 Final line search alpha, max atom move = 1 5.90824e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18115 | 0.18115 | 0.18115 | 0.0 | 80.13 Neigh | 0.010719 | 0.010719 | 0.010719 | 0.0 | 4.74 Comm | 0.0089288 | 0.0089288 | 0.0089288 | 0.0 | 3.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.16 Other | | 0.0248 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 42 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 : 84857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84857 -439.19588 -439.19588 107.69152 59.194717 150.25146 113.62838 -439.19588 0 84900 -439.19598 -439.19598 6.5660465 5.6150437 14.625863 -0.54276748 -439.19598 0 85000 -439.19598 -439.19598 1.1372467 1.1423303 2.4901062 -0.22069644 -439.19598 0 85100 -439.19598 -439.19598 -0.012335389 -0.013535798 -0.01062508 -0.012845288 -439.19598 0 85200 -439.19598 -439.19598 -0.0012794622 -0.00077361071 -0.0016873459 -0.00137743 -439.19598 0 85300 -439.19598 -439.19598 -7.9377478e-08 -4.054775e-08 -3.0079761e-07 1.0321292e-07 -439.19598 0 85400 -439.19598 -439.19598 2.3793646e-09 3.7382198e-08 -4.3705129e-08 1.3461025e-08 -439.19598 0 85500 -439.19598 -439.19598 4.7872619e-09 6.2344158e-09 8.26221e-09 -1.3484001e-10 -439.19598 0 85597 -439.19598 -439.19598 -4.6060087e-09 5.6306346e-11 -1.4101121e-09 -1.246422e-08 -439.19598 0 Loop time of 0.344584 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 = -439.195880812 -439.195984715 -439.195984715 Force two-norm initial, final = 0.245917 1.55105e-11 Force max component initial, final = 0.184872 1.53369e-11 Final line search alpha, max atom move = 1 1.53369e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28388 | 0.28388 | 0.28388 | 0.0 | 82.38 Neigh | 0.009449 | 0.009449 | 0.009449 | 0.0 | 2.74 Comm | 0.012204 | 0.012204 | 0.012204 | 0.0 | 3.54 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.19 Other | | 0.03829 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 85597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85597 -439.18464 -439.18464 110.58485 62.461815 153.51412 115.77861 -439.18464 0 85600 -439.18465 -439.18465 11.724397 18.364737 6.5100119 10.298443 -439.18465 0 85700 -439.18475 -439.18475 1.2571248 2.4300829 -0.9672341 2.3085255 -439.18475 0 85800 -439.18475 -439.18475 0.016388224 -0.036409476 -0.08974744 0.17532159 -439.18475 0 85900 -439.18475 -439.18475 -0.016304917 -0.031356931 -0.045096858 0.027539038 -439.18475 0 86000 -439.18475 -439.18475 0.0023965215 -0.0035543984 0.035695062 -0.024951099 -439.18475 0 86100 -439.18475 -439.18475 -0.0072404402 -0.013756103 -0.0085938756 0.00062865838 -439.18475 0 86200 -439.18475 -439.18475 0.0039006911 0.0036798463 0.0053607324 0.0026614947 -439.18475 0 86300 -439.18475 -439.18475 0.00030770681 -0.00037433695 -0.00035160243 0.0016490598 -439.18475 0 86400 -439.18475 -439.18475 7.7412145e-06 1.4134466e-05 -4.2093495e-06 1.3298527e-05 -439.18475 0 86500 -439.18475 -439.18475 -4.3629612e-09 -4.3219653e-08 1.4756854e-08 1.5373915e-08 -439.18475 0 86600 -439.18475 -439.18475 -1.6251182e-08 -2.5601219e-08 -2.2488819e-08 -6.6350886e-10 -439.18475 0 86700 -439.18475 -439.18475 -8.0520493e-09 -2.5127069e-08 9.1493319e-10 5.5987612e-11 -439.18475 0 86741 -439.18475 -439.18475 4.8543504e-09 5.1152578e-09 4.8491287e-09 4.5986646e-09 -439.18475 0 Loop time of 0.498436 on 1 procs for 1144 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 = -439.184641394 -439.18475056 -439.18475056 Force two-norm initial, final = 0.251767 1.06352e-11 Force max component initial, final = 0.188898 6.29483e-12 Final line search alpha, max atom move = 1 6.29483e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41562 | 0.41562 | 0.41562 | 0.0 | 83.38 Neigh | 0.0095608 | 0.0095608 | 0.0095608 | 0.0 | 1.92 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.49 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.04 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.18 Other | | 0.05479 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 86741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86741 -439.17319 -439.17319 113.41318 65.746684 156.67778 117.81508 -439.17319 0 86800 -439.1733 -439.1733 -13.388889 -21.575961 -23.982495 5.3917877 -439.1733 0 86900 -439.1733 -439.1733 0.17000586 0.23787821 -0.60096921 0.87310856 -439.1733 0 87000 -439.1733 -439.1733 0.019435153 0.018002878 0.047970712 -0.0076681314 -439.1733 0 87100 -439.1733 -439.1733 -1.2128249e-05 -1.6348857e-05 -9.5346185e-06 -1.0501273e-05 -439.1733 0 87123 -439.1733 -439.1733 2.8111085e-06 2.9578317e-06 2.8892777e-06 2.586216e-06 -439.1733 0 Loop time of 0.172124 on 1 procs for 382 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 = -439.173189473 -439.173304139 -439.173304139 Force two-norm initial, final = 0.257472 6.06828e-09 Force max component initial, final = 0.192803 3.64014e-09 Final line search alpha, max atom move = 1 3.64014e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13663 | 0.13663 | 0.13663 | 0.0 | 79.38 Neigh | 0.010761 | 0.010761 | 0.010761 | 0.0 | 6.25 Comm | 0.0063872 | 0.0063872 | 0.0063872 | 0.0 | 3.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.05 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.16 Other | | 0.018 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 43 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 : 87123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87123 -439.16155 -439.16155 115.7695 68.613296 159.27902 119.4162 -439.16155 0 87200 -439.16167 -439.16167 -3.177498 -0.94060152 -4.3611327 -4.2307599 -439.16167 0 87300 -439.16167 -439.16167 -0.62075936 -0.045564961 -0.74206138 -1.0746517 -439.16167 0 87400 -439.16167 -439.16167 -0.036656396 -0.023860172 -0.016912545 -0.06919647 -439.16167 0 87500 -439.16167 -439.16167 -0.016867265 -0.0037353324 -0.024725286 -0.022141175 -439.16167 0 87600 -439.16167 -439.16167 0.00081160987 -0.0012426916 0.0029743444 0.00070317681 -439.16167 0 87700 -439.16167 -439.16167 1.9765447e-06 1.6559556e-06 1.8932098e-06 2.3804686e-06 -439.16167 0 87800 -439.16167 -439.16167 -2.1791694e-08 -2.7869888e-08 -1.5829089e-08 -2.1676106e-08 -439.16167 0 87893 -439.16167 -439.16167 5.9682151e-09 1.5867353e-09 7.2967066e-09 9.0212034e-09 -439.16167 0 Loop time of 0.34635 on 1 procs for 770 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 = -439.161554668 -439.161674792 -439.161674792 Force two-norm initial, final = 0.262193 1.5469e-11 Force max component initial, final = 0.196017 1.11025e-11 Final line search alpha, max atom move = 1 1.11025e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28647 | 0.28647 | 0.28647 | 0.0 | 82.71 Neigh | 0.0082684 | 0.0082684 | 0.0082684 | 0.0 | 2.39 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 3.54 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.18 Other | | 0.03861 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 87893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87893 -439.14978 -439.14978 114.80129 68.064981 158.0831 118.25578 -439.14978 0 87900 -439.14984 -439.14984 -28.437325 -6.8611741 -20.543172 -57.907631 -439.14984 0 88000 -439.1499 -439.1499 0.68886579 0.79113388 -0.066046161 1.3415097 -439.1499 0 88100 -439.1499 -439.1499 0.12301015 0.39466961 0.0074481813 -0.033087354 -439.1499 0 88200 -439.1499 -439.1499 0.048261631 -0.0023707943 0.084289546 0.06286614 -439.1499 0 88300 -439.1499 -439.1499 1.0148344e-06 0.00031708195 0.00054880229 -0.00086283974 -439.1499 0 88400 -439.1499 -439.1499 -4.9197981e-06 2.1733019e-05 -3.7144009e-05 6.5159598e-07 -439.1499 0 88500 -439.1499 -439.1499 -1.3215556e-06 -9.1021031e-06 -3.1518557e-06 8.2892919e-06 -439.1499 0 88600 -439.1499 -439.1499 2.4869076e-08 -1.9692787e-09 6.7493279e-07 -5.9835628e-07 -439.1499 0 88606 -439.1499 -439.1499 -4.7400842e-07 1.859228e-06 -7.7342014e-07 -2.5078331e-06 -439.1499 0 Loop time of 0.333444 on 1 procs for 713 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 = -439.149778527 -439.149898984 -439.149898984 Force two-norm initial, final = 0.26002 3.97629e-09 Force max component initial, final = 0.194558 3.08664e-09 Final line search alpha, max atom move = 1 3.08664e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27646 | 0.27646 | 0.27646 | 0.0 | 82.91 Neigh | 0.0059073 | 0.0059073 | 0.0059073 | 0.0 | 1.77 Comm | 0.011573 | 0.011573 | 0.011573 | 0.0 | 3.47 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.04 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.18 Other | | 0.03877 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 88606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88606 -439.13791 -439.13791 112.4767 66.244594 155.27467 115.91083 -439.13791 0 88700 -439.13803 -439.13803 1.6802432 1.1524969 4.2392345 -0.35100186 -439.13803 0 88800 -439.13803 -439.13803 0.001150759 -0.046549482 -0.086058083 0.13605984 -439.13803 0 88900 -439.13803 -439.13803 -0.050561442 -0.015982441 -0.093607818 -0.042094067 -439.13803 0 89000 -439.13803 -439.13803 -0.00033210396 -0.0025697241 0.0088796396 -0.0073062274 -439.13803 0 89100 -439.13803 -439.13803 5.68901e-05 5.5943793e-05 5.8434362e-05 5.6292145e-05 -439.13803 0 89200 -439.13803 -439.13803 -5.6033862e-08 -1.58849e-07 1.2175263e-07 -1.3100522e-07 -439.13803 0 89300 -439.13803 -439.13803 2.8350534e-08 2.8345526e-08 3.1247683e-08 2.5458392e-08 -439.13803 0 89367 -439.13803 -439.13803 1.3555956e-09 3.7855055e-10 2.1668545e-09 1.5213817e-09 -439.13803 0 Loop time of 0.361765 on 1 procs for 761 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 = -439.137910289 -439.138028674 -439.138028674 Force two-norm initial, final = 0.254985 3.82516e-12 Force max component initial, final = 0.191115 2.66698e-12 Final line search alpha, max atom move = 1 2.66698e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29124 | 0.29124 | 0.29124 | 0.0 | 80.50 Neigh | 0.01641 | 0.01641 | 0.01641 | 0.0 | 4.54 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 3.66 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.18 Other | | 0.04012 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 89367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89367 -439.126 -439.126 110.2244 64.664643 152.45773 113.55081 -439.126 0 89400 -439.12611 -439.12611 -2.0978782 -7.7095773 -6.2417833 7.657726 -439.12611 0 89500 -439.12612 -439.12612 0.53610759 0.91747654 -1.5326935 2.2235398 -439.12612 0 89600 -439.12612 -439.12612 -0.015681077 -0.10947504 0.03089316 0.03153865 -439.12612 0 89700 -439.12612 -439.12612 0.071018796 0.084059247 0.024330296 0.10466685 -439.12612 0 89800 -439.12612 -439.12612 -0.067853945 -0.086300704 -0.07613059 -0.041130541 -439.12612 0 89900 -439.12612 -439.12612 -6.6748346e-05 -0.00043625974 -0.00024074767 0.00047676237 -439.12612 0 90000 -439.12612 -439.12612 7.4250099e-07 1.3800768e-06 -4.6232514e-07 1.3097513e-06 -439.12612 0 90100 -439.12612 -439.12612 -2.0942575e-06 -2.4164533e-06 -2.5690321e-06 -1.2972871e-06 -439.12612 0 90162 -439.12612 -439.12612 -6.7609481e-09 5.6354083e-09 9.0885911e-09 -3.5006844e-08 -439.12612 0 Loop time of 0.407365 on 1 procs for 795 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 = -439.126001891 -439.126118522 -439.126118522 Force two-norm initial, final = 0.250037 4.60921e-11 Force max component initial, final = 0.18766 4.30923e-11 Final line search alpha, max atom move = 1 4.30923e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32753 | 0.32753 | 0.32753 | 0.0 | 80.40 Neigh | 0.016751 | 0.016751 | 0.016751 | 0.0 | 4.11 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 3.70 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.04 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.32 Other | | 0.04655 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 90162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90162 -439.11411 -439.11411 108.04984 63.325737 149.63643 111.18734 -439.11411 0 90200 -439.11421 -439.11421 -4.3640082 -4.2894433 -6.0015884 -2.8009929 -439.11421 0 90300 -439.11422 -439.11422 -1.5784451 -1.9551949 -5.1642732 2.3841329 -439.11422 0 90400 -439.11422 -439.11422 0.040272768 0.068617368 0.0088426615 0.043358273 -439.11422 0 90500 -439.11422 -439.11422 0.028802659 0.032815539 0.038257424 0.015335015 -439.11422 0 90600 -439.11422 -439.11422 1.0815287e-06 4.0526649e-05 5.5301953e-05 -9.2584016e-05 -439.11422 0 90700 -439.11422 -439.11422 -9.455514e-07 -1.2202849e-06 -5.3168958e-07 -1.0846797e-06 -439.11422 0 90772 -439.11422 -439.11422 -1.5607549e-09 -2.0718512e-08 1.9045156e-08 -3.008909e-09 -439.11422 0 Loop time of 0.300646 on 1 procs for 610 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 = -439.114108263 -439.114223432 -439.114223432 Force two-norm initial, final = 0.245187 4.84816e-11 Force max component initial, final = 0.1842 2.55065e-11 Final line search alpha, max atom move = 1 2.55065e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24163 | 0.24163 | 0.24163 | 0.0 | 80.37 Neigh | 0.01374 | 0.01374 | 0.01374 | 0.0 | 4.57 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 3.68 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.19 Other | | 0.03351 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 90772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90772 -439.10228 -439.10228 105.95864 62.22867 146.81492 108.83233 -439.10228 0 90800 -439.10237 -439.10237 -10.973477 28.478247 -31.658601 -29.740078 -439.10237 0 90900 -439.1024 -439.1024 0.27734558 -1.2755665 1.9958176 0.11178562 -439.1024 0 91000 -439.1024 -439.1024 -0.016642936 -0.022316195 -0.04884121 0.021228597 -439.1024 0 91100 -439.1024 -439.1024 -0.0048904295 -0.005687763 -0.015596263 0.0066127369 -439.1024 0 91200 -439.1024 -439.1024 0.0014353207 0.0013353548 0.0013050601 0.0016655471 -439.1024 0 91300 -439.1024 -439.1024 4.3686277e-06 -4.0131908e-06 3.7990283e-05 -2.0871209e-05 -439.1024 0 91400 -439.1024 -439.1024 6.0377015e-07 -1.3814486e-06 -1.0993149e-06 4.2920739e-06 -439.1024 0 91404 -439.1024 -439.1024 8.136244e-06 1.3191531e-05 3.4816108e-06 7.7355901e-06 -439.1024 0 Loop time of 0.277826 on 1 procs for 632 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 = -439.102284603 -439.1023986 -439.1023986 Force two-norm initial, final = 0.240447 1.93545e-08 Force max component initial, final = 0.18074 1.62412e-08 Final line search alpha, max atom move = 1 1.62412e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21985 | 0.21985 | 0.21985 | 0.0 | 79.13 Neigh | 0.014776 | 0.014776 | 0.014776 | 0.0 | 5.32 Comm | 0.010725 | 0.010725 | 0.010725 | 0.0 | 3.86 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.04 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.18 Other | | 0.03185 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 91404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91404 -439.09059 -439.09059 103.95692 61.374805 143.99771 106.49824 -439.09059 0 91500 -439.0907 -439.0907 -1.6121582 -1.5864289 -1.497502 -1.7525439 -439.0907 0 91600 -439.0907 -439.0907 -0.027274074 -0.060311046 -0.032848744 0.011337566 -439.0907 0 91700 -439.0907 -439.0907 -0.027613214 -0.036400208 -0.034207877 -0.012231556 -439.0907 0 91800 -439.0907 -439.0907 -0.0004612871 0.00091358093 0.0020437256 -0.0043411678 -439.0907 0 91900 -439.0907 -439.0907 -2.6391284e-07 -2.3390849e-06 -3.7588509e-06 5.3061972e-06 -439.0907 0 92000 -439.0907 -439.0907 1.4788833e-08 2.1479478e-10 1.9450801e-08 2.4700903e-08 -439.0907 0 92092 -439.0907 -439.0907 5.5561187e-10 7.2840629e-10 -9.3118098e-11 1.0315474e-09 -439.0907 0 Loop time of 0.331857 on 1 procs for 688 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 = -439.090586517 -439.090699976 -439.090699976 Force two-norm initial, final = 0.235833 1.92979e-12 Force max component initial, final = 0.177284 1.27007e-12 Final line search alpha, max atom move = 1 1.27007e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26 | 0.26 | 0.26 | 0.0 | 78.35 Neigh | 0.019454 | 0.019454 | 0.019454 | 0.0 | 5.86 Comm | 0.012976 | 0.012976 | 0.012976 | 0.0 | 3.91 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.19 Other | | 0.03868 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 92092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92092 -439.07907 -439.07907 101.33686 60.008503 140.38359 103.61848 -439.07907 0 92100 -439.07912 -439.07912 -53.384386 -21.778789 -83.827639 -54.54673 -439.07912 0 92200 -439.07918 -439.07918 0.80945944 0.071672343 1.9468227 0.40988323 -439.07918 0 92300 -439.07918 -439.07918 0.13581961 0.078153941 0.10664742 0.22265748 -439.07918 0 92400 -439.07918 -439.07918 0.031605121 0.026087522 0.062661715 0.0060661242 -439.07918 0 92500 -439.07918 -439.07918 -3.6126118e-07 -9.8625211e-06 -3.8018234e-06 1.2580561e-05 -439.07918 0 92600 -439.07918 -439.07918 -1.1043904e-08 1.4041293e-07 -1.1325737e-07 -6.0287271e-08 -439.07918 0 92670 -439.07918 -439.07918 6.9380952e-09 8.4862716e-09 4.5577415e-09 7.7702725e-09 -439.07918 0 Loop time of 0.259499 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 = -439.079071455 -439.079184032 -439.079184032 Force two-norm initial, final = 0.229879 1.66984e-11 Force max component initial, final = 0.172847 1.04496e-11 Final line search alpha, max atom move = 1 1.04496e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2071 | 0.2071 | 0.2071 | 0.0 | 79.81 Neigh | 0.011403 | 0.011403 | 0.011403 | 0.0 | 4.39 Comm | 0.009953 | 0.009953 | 0.009953 | 0.0 | 3.84 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.04 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.20 Other | | 0.03043 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 92670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92670 -439.06781 -439.06781 95.439361 55.349932 132.9505 98.017651 -439.06781 0 92700 -439.0679 -439.0679 -43.594302 -39.819112 -40.760505 -50.203289 -439.0679 0 92800 -439.06792 -439.06792 -0.33950716 -0.270714 -0.41660689 -0.33120058 -439.06792 0 92900 -439.06792 -439.06792 0.089441338 0.034618818 -0.036589229 0.27029443 -439.06792 0 93000 -439.06792 -439.06792 0.037265829 0.036821465 0.021288371 0.053687651 -439.06792 0 93100 -439.06792 -439.06792 -0.0035633094 -0.0023078817 -0.015197881 0.0068158349 -439.06792 0 93200 -439.06792 -439.06792 -0.0088504549 -0.0036414505 -0.013336189 -0.0095737253 -439.06792 0 93300 -439.06792 -439.06792 -0.00039289952 -9.2447629e-05 -0.00084142717 -0.00024482376 -439.06792 0 93400 -439.06792 -439.06792 -2.1141176e-05 -2.2780488e-05 -1.8896013e-05 -2.1747027e-05 -439.06792 0 93459 -439.06792 -439.06792 4.8499282e-08 -8.0083864e-07 1.9086226e-07 7.5547422e-07 -439.06792 0 Loop time of 0.340806 on 1 procs for 789 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 = -439.067809266 -439.067915576 -439.067915576 Force two-norm initial, final = 0.217063 1.37819e-09 Force max component initial, final = 0.163706 9.86185e-10 Final line search alpha, max atom move = 1 9.86185e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27248 | 0.27248 | 0.27248 | 0.0 | 79.95 Neigh | 0.014498 | 0.014498 | 0.014498 | 0.0 | 4.25 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 3.87 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.04 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.18 Other | | 0.03986 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 93459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93459 -439.05687 -439.05687 88.782858 50.111195 124.51065 91.726732 -439.05687 0 93500 -439.05697 -439.05697 10.835789 18.78828 6.665026 7.0540594 -439.05697 0 93600 -439.05697 -439.05697 -16.25157 -26.316968 -16.149085 -6.2886564 -439.05697 0 93700 -439.05697 -439.05697 -0.0003891363 -0.0021618554 -0.0020818961 0.0030763425 -439.05697 0 93800 -439.05697 -439.05697 4.1323872e-06 3.5470016e-05 5.5169337e-05 -7.8242192e-05 -439.05697 0 93900 -439.05697 -439.05697 1.3925276e-07 1.4161389e-07 1.2723292e-07 1.4891147e-07 -439.05697 0 94000 -439.05697 -439.05697 2.8970859e-10 9.5378353e-10 -1.1314935e-09 1.0468357e-09 -439.05697 0 94061 -439.05697 -439.05697 2.9892008e-09 3.6644493e-09 1.9702886e-09 3.3328645e-09 -439.05697 0 Loop time of 0.268086 on 1 procs for 602 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 = -439.05687409 -439.056972714 -439.056972714 Force two-norm initial, final = 0.202586 6.67865e-12 Force max component initial, final = 0.153325 4.51286e-12 Final line search alpha, max atom move = 1 4.51286e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21167 | 0.21167 | 0.21167 | 0.0 | 78.96 Neigh | 0.014206 | 0.014206 | 0.014206 | 0.0 | 5.30 Comm | 0.010522 | 0.010522 | 0.010522 | 0.0 | 3.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.19 Other | | 0.03106 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 49 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 : 94061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94061 -439.04634 -439.04634 82.363829 45.332206 116.1947 85.56458 -439.04634 0 94100 -439.04643 -439.04643 5.0878442 14.555208 8.1067249 -7.3983999 -439.04643 0 94200 -439.04643 -439.04643 -1.2470775 5.0938209 -7.0956674 -1.7393862 -439.04643 0 94300 -439.04643 -439.04643 -0.0048850408 -0.00043742884 -0.0014084929 -0.012809201 -439.04643 0 94400 -439.04643 -439.04643 -0.0010111377 -0.00015650836 -0.0029811062 0.00010420135 -439.04643 0 94497 -439.04643 -439.04643 -2.7427455e-09 -3.8631981e-08 9.5698663e-08 -6.5294919e-08 -439.04643 0 Loop time of 0.20872 on 1 procs for 436 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 = -439.046342942 -439.046434348 -439.046434348 Force two-norm initial, final = 0.18851 5.01207e-10 Force max component initial, final = 0.143094 1.20906e-10 Final line search alpha, max atom move = 1 1.20906e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16161 | 0.16161 | 0.16161 | 0.0 | 77.43 Neigh | 0.014072 | 0.014072 | 0.014072 | 0.0 | 6.74 Comm | 0.0083506 | 0.0083506 | 0.0083506 | 0.0 | 4.00 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.18 Other | | 0.02426 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 94497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94497 -439.03629 -439.03629 76.199509 41.016875 108.01425 79.567397 -439.03629 0 94500 -439.0363 -439.0363 9.0917016 12.929208 6.1748615 8.171035 -439.0363 0 94600 -439.03638 -439.03638 -0.18168739 -1.9459112 0.9242831 0.47656595 -439.03638 0 94700 -439.03638 -439.03638 0.050046466 0.034914695 -0.0018927367 0.11711744 -439.03638 0 94800 -439.03638 -439.03638 0.061821324 0.15912599 0.0556036 -0.029265614 -439.03638 0 94900 -439.03638 -439.03638 0.012260295 0.013444671 0.012644792 0.010691421 -439.03638 0 94933 -439.03638 -439.03638 -5.2277614e-05 -0.00016642128 -0.00011216284 0.00012175127 -439.03638 0 Loop time of 0.198038 on 1 procs for 436 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 = -439.036294145 -439.036378365 -439.036378365 Force two-norm initial, final = 0.174864 2.9178e-07 Force max component initial, final = 0.133029 2.04979e-07 Final line search alpha, max atom move = 1 2.04979e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15473 | 0.15473 | 0.15473 | 0.0 | 78.13 Neigh | 0.012363 | 0.012363 | 0.012363 | 0.0 | 6.24 Comm | 0.0078368 | 0.0078368 | 0.0078368 | 0.0 | 3.96 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.04 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.17 Other | | 0.0227 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 94933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94933 -439.0268 -439.0268 70.352321 37.132962 100.00076 73.923244 -439.0268 0 95000 -439.02688 -439.02688 -2.2240811 7.8100451 -9.5524939 -4.9297945 -439.02688 0 95100 -439.02688 -439.02688 -0.26259074 -0.3351788 -0.27085541 -0.18173799 -439.02688 0 95200 -439.02688 -439.02688 0.00010645879 0.00025424997 8.6682215e-05 -2.1555811e-05 -439.02688 0 95300 -439.02688 -439.02688 8.8695181e-06 -4.800902e-05 -0.00015925177 0.00023386935 -439.02688 0 95343 -439.02688 -439.02688 -5.0805524e-07 -1.8260415e-06 9.1914707e-07 -6.1727131e-07 -439.02688 0 Loop time of 0.18629 on 1 procs for 410 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 = -439.026803896 -439.026880899 -439.026880899 Force two-norm initial, final = 0.161795 2.65468e-09 Force max component initial, final = 0.123168 2.24926e-09 Final line search alpha, max atom move = 1 2.24926e-09 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14562 | 0.14562 | 0.14562 | 0.0 | 78.17 Neigh | 0.011878 | 0.011878 | 0.011878 | 0.0 | 6.38 Comm | 0.0073118 | 0.0073118 | 0.0073118 | 0.0 | 3.92 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.17 Other | | 0.0211 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 95343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95343 -439.01795 -439.01795 64.679552 33.657905 92.043414 68.337338 -439.01795 0 95400 -439.01801 -439.01801 -0.0016535593 0.15771006 3.8211402 -3.9838109 -439.01801 0 95500 -439.01802 -439.01802 -0.082402886 -0.36403332 -0.17510724 0.2919319 -439.01802 0 95600 -439.01802 -439.01802 -7.1327108e-05 -0.0018886946 -0.0017116542 0.0033863675 -439.01802 0 95700 -439.01802 -439.01802 3.5955505e-08 -2.7563532e-06 -2.2248243e-06 5.089044e-06 -439.01802 0 95800 -439.01802 -439.01802 1.1948515e-08 1.2559274e-07 -2.9335787e-08 -6.0411409e-08 -439.01802 0 95900 -439.01802 -439.01802 1.431468e-09 2.282543e-09 1.630743e-09 3.8111791e-10 -439.01802 0 95982 -439.01802 -439.01802 -1.6470511e-09 -1.3513694e-09 -2.2945682e-09 -1.2952157e-09 -439.01802 0 Loop time of 0.279918 on 1 procs for 639 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 = -439.017947174 -439.018017245 -439.018017245 Force two-norm initial, final = 0.148972 3.86472e-12 Force max component initial, final = 0.113375 2.82639e-12 Final line search alpha, max atom move = 1 2.82639e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22261 | 0.22261 | 0.22261 | 0.0 | 79.53 Neigh | 0.013184 | 0.013184 | 0.013184 | 0.0 | 4.71 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 3.93 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.04 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.20 Other | | 0.03247 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 95982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95982 -439.0098 -439.0098 59.179536 30.58593 84.141629 62.811049 -439.0098 0 96000 -439.00984 -439.00984 -71.286556 -93.60589 -25.23787 -95.015907 -439.00984 0 96100 -439.00986 -439.00986 0.87788271 0.92438929 0.32722544 1.3820334 -439.00986 0 96174 -439.00986 -439.00986 -0.010502323 -0.00070324386 -7.9881276e-05 -0.030723845 -439.00986 0 Loop time of 0.1019 on 1 procs for 192 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 = -439.009798619 -439.009862055 -439.009862055 Force two-norm initial, final = 0.136387 3.96217e-05 Force max component initial, final = 0.103648 3.7848e-05 Final line search alpha, max atom move = 1 3.7848e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073244 | 0.073244 | 0.073244 | 0.0 | 71.88 Neigh | 0.013375 | 0.013375 | 0.013375 | 0.0 | 13.13 Comm | 0.0043869 | 0.0043869 | 0.0043869 | 0.0 | 4.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.18 Other | | 0.01067 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 96174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96174 -439.00243 -439.00243 53.841389 27.912689 76.294404 57.317074 -439.00243 0 96200 -439.00247 -439.00247 -80.73387 -87.457353 -78.758921 -75.985335 -439.00247 0 96300 -439.00249 -439.00249 1.431853 1.0879429 0.58926372 2.6183523 -439.00249 0 96400 -439.00249 -439.00249 -0.12836384 0.001753262 -0.22437853 -0.16246625 -439.00249 0 96500 -439.00249 -439.00249 -5.5560678e-05 -1.5909617e-05 -0.00013168354 -1.9088875e-05 -439.00249 0 96600 -439.00249 -439.00249 2.9025495e-08 3.2900651e-08 -5.9916845e-09 6.0167519e-08 -439.00249 0 96700 -439.00249 -439.00249 -1.4726008e-08 -1.4157214e-08 -2.032449e-08 -9.6963198e-09 -439.00249 0 96800 -439.00249 -439.00249 4.5111717e-09 5.6976153e-09 5.9620929e-09 1.873807e-09 -439.00249 0 96834 -439.00249 -439.00249 -3.2338961e-09 -1.7073076e-09 -3.7609852e-09 -4.2333955e-09 -439.00249 0 Loop time of 0.323769 on 1 procs for 660 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 = -439.002432312 -439.002489384 -439.002489384 Force two-norm initial, final = 0.124018 8.1642e-12 Force max component initial, final = 0.0939879 5.21534e-12 Final line search alpha, max atom move = 1 5.21534e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2567 | 0.2567 | 0.2567 | 0.0 | 79.29 Neigh | 0.014229 | 0.014229 | 0.014229 | 0.0 | 4.39 Comm | 0.012682 | 0.012682 | 0.012682 | 0.0 | 3.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.22 Other | | 0.0393 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 96834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96834 -438.99592 -438.99592 48.702393 25.630775 68.521575 51.95483 -438.99592 0 96900 -438.99597 -438.99597 3.6063387 6.6486501 -1.3431487 5.5135147 -438.99597 0 97000 -438.99597 -438.99597 0.32575561 0.18384695 0.069306136 0.72411376 -438.99597 0 97100 -438.99597 -438.99597 0.045276075 -0.034635661 0.007630906 0.16283298 -438.99597 0 97200 -438.99597 -438.99597 -0.055645601 -0.11253417 -0.051153598 -0.0032490379 -438.99597 0 97300 -438.99597 -438.99597 -0.004302198 -0.0026491559 -0.010509512 0.00025207332 -438.99597 0 97400 -438.99597 -438.99597 -0.002059203 0.0063430202 -0.0044126681 -0.008107961 -438.99597 0 97500 -438.99597 -438.99597 -0.0010950288 -0.0016145617 -0.00061613737 -0.0010543874 -438.99597 0 97600 -438.99597 -438.99597 7.8579283e-07 8.6580258e-07 9.1360095e-07 5.7797496e-07 -438.99597 0 97700 -438.99597 -438.99597 1.1194278e-07 1.5063652e-07 3.524494e-08 1.4994689e-07 -438.99597 0 97800 -438.99597 -438.99597 -1.4750499e-09 -6.7700275e-09 -3.0088928e-09 5.3537707e-09 -438.99597 0 97882 -438.99597 -438.99597 3.8885614e-10 -8.6051529e-10 5.7283177e-10 1.4542519e-09 -438.99597 0 Loop time of 0.485746 on 1 procs for 1048 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 = -438.9959216 -438.995972715 -438.995972715 Force two-norm initial, final = 0.111955 2.69013e-12 Force max component initial, final = 0.0844176 1.79168e-12 Final line search alpha, max atom move = 1 1.79168e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39354 | 0.39354 | 0.39354 | 0.0 | 81.02 Neigh | 0.012834 | 0.012834 | 0.012834 | 0.0 | 2.64 Comm | 0.018848 | 0.018848 | 0.018848 | 0.0 | 3.88 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.20 Other | | 0.05938 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 97882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97882 -438.99034 -438.99034 43.727613 23.736262 60.813173 46.633404 -438.99034 0 97900 -438.99036 -438.99036 19.552922 22.416174 23.541784 12.700807 -438.99036 0 98000 -438.99038 -438.99038 4.3537892 5.6658739 2.8449531 4.5505407 -438.99038 0 98100 -438.99039 -438.99039 0.28467963 0.48684346 0.31427264 0.052922791 -438.99039 0 98200 -438.99039 -438.99039 0.054493327 0.0348624 0.11338492 0.015232664 -438.99039 0 98300 -438.99039 -438.99039 -3.0593114e-05 -0.0001141857 -0.00017812281 0.00020052917 -438.99039 0 98400 -438.99039 -438.99039 1.2716097e-06 5.9268958e-07 1.7346702e-06 1.4874692e-06 -438.99039 0 98500 -438.99039 -438.99039 -5.9033938e-10 1.3123966e-08 -1.2832001e-08 -2.0629829e-09 -438.99039 0 98600 -438.99039 -438.99039 1.5787376e-09 -5.8247992e-09 -1.807401e-09 1.2368413e-08 -438.99039 0 98700 -438.99039 -438.99039 1.2111288e-10 5.9336786e-10 -5.9814409e-10 3.6811488e-10 -438.99039 0 98730 -438.99039 -438.99039 -2.6222518e-09 -2.2717353e-09 6.5960324e-10 -6.2546235e-09 -438.99039 0 Loop time of 0.39321 on 1 procs for 848 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 = -438.990339581 -438.990385019 -438.990385019 Force two-norm initial, final = 0.100132 8.51945e-12 Force max component initial, final = 0.0749255 7.7063e-12 Final line search alpha, max atom move = 1 7.7063e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31605 | 0.31605 | 0.31605 | 0.0 | 80.38 Neigh | 0.013386 | 0.013386 | 0.013386 | 0.0 | 3.40 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 3.89 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.20 Other | | 0.04752 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 98730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98730 -438.98575 -438.98575 35.943377 19.437445 49.756116 38.636569 -438.98575 0 98800 -438.98578 -438.98578 -2.4085757 -0.40565309 -4.8510709 -1.9690033 -438.98578 0 98900 -438.98579 -438.98579 -0.29811347 -1.579024 -0.064298634 0.74898226 -438.98579 0 99000 -438.98579 -438.98579 -0.00090036178 -0.014140022 -0.00069985397 0.01213879 -438.98579 0 99100 -438.98579 -438.98579 -0.00089350488 -0.00087929761 -0.00086279584 -0.00093842118 -438.98579 0 99200 -438.98579 -438.98579 -1.1724585e-08 -2.6972937e-08 1.803341e-08 -2.6234229e-08 -438.98579 0 99300 -438.98579 -438.98579 3.7755143e-09 7.5660034e-09 1.5888246e-09 2.1717149e-09 -438.98579 0 99400 -438.98579 -438.98579 1.2662472e-09 2.1270922e-09 -3.5448151e-10 2.0261309e-09 -438.98579 0 99409 -438.98579 -438.98579 -3.5738661e-09 -6.4104153e-09 -3.4029032e-09 -9.082799e-10 -438.98579 0 Loop time of 0.305279 on 1 procs for 679 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 = -438.985750572 -438.985785316 -438.985785316 Force two-norm initial, final = 0.0824179 9.15485e-12 Force max component initial, final = 0.0613061 7.89887e-12 Final line search alpha, max atom move = 1 7.89887e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24839 | 0.24839 | 0.24839 | 0.0 | 81.37 Neigh | 0.0071964 | 0.0071964 | 0.0071964 | 0.0 | 2.36 Comm | 0.011539 | 0.011539 | 0.011539 | 0.0 | 3.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.18 Other | | 0.03747 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 99409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99409 -438.98217 -438.98217 24.482879 11.692549 34.69452 27.06157 -438.98217 0 99500 -438.98219 -438.98219 -2.0151841 -1.777303 -1.7960438 -2.4722054 -438.98219 0 99600 -438.98219 -438.98219 4.4789018 5.0440157 6.2720202 2.1206694 -438.98219 0 99700 -438.98219 -438.98219 -0.05392383 -0.0355957 -0.04344759 -0.0827282 -438.98219 0 99800 -438.98219 -438.98219 0.0094775659 0.0062821276 0.0074159806 0.014734589 -438.98219 0 99900 -438.98219 -438.98219 -9.8454994e-06 -0.00085392285 -0.0002252273 0.0010496137 -438.98219 0 100000 -438.98219 -438.98219 3.02119e-06 -0.00054415624 -4.4950379e-05 0.00059817019 -438.98219 0 100100 -438.98219 -438.98219 -4.2647788e-06 -3.439125e-05 1.0176299e-05 1.1420614e-05 -438.98219 0 100200 -438.98219 -438.98219 -3.691227e-07 -3.0821578e-07 -3.5297878e-07 -4.4617355e-07 -438.98219 0 100300 -438.98219 -438.98219 -5.1362158e-08 -7.9026077e-08 -4.8865138e-08 -2.6195258e-08 -438.98219 0 100318 -438.98219 -438.98219 -1.2553099e-08 -1.3982183e-08 -1.8185928e-08 -5.4911863e-09 -438.98219 0 Loop time of 0.424285 on 1 procs for 909 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 = -438.98216814 -438.982194542 -438.982194542 Force two-norm initial, final = 0.0574033 2.94087e-11 Force max component initial, final = 0.0427503 2.24088e-11 Final line search alpha, max atom move = 1 2.24088e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35017 | 0.35017 | 0.35017 | 0.0 | 82.53 Neigh | 0.0074856 | 0.0074856 | 0.0074856 | 0.0 | 1.76 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 3.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.04 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.19 Other | | 0.05015 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 100318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100318 -438.97962 -438.97962 13.075374 4.1063149 19.642689 15.477119 -438.97962 0 100400 -438.97964 -438.97964 -0.28438489 -0.050837553 -0.058855354 -0.74346177 -438.97964 0 100500 -438.97965 -438.97965 -0.13255147 0.043359776 -0.13950588 -0.30150832 -438.97965 0 100600 -438.97965 -438.97965 3.00074 3.2719253 2.1194682 3.6108265 -438.97965 0 100700 -438.97965 -438.97965 0.68929079 0.45525254 0.89588633 0.71673349 -438.97965 0 100787 -438.97965 -438.97965 0.021896742 0.023636191 0.017847578 0.024206457 -438.97965 0 Loop time of 0.232006 on 1 procs for 469 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 = -438.979619941 -438.979648154 -438.979648154 Force two-norm initial, final = 0.0334289 5.18747e-05 Force max component initial, final = 0.0242043 2.98281e-05 Final line search alpha, max atom move = 1 2.98281e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18128 | 0.18128 | 0.18128 | 0.0 | 78.14 Neigh | 0.014067 | 0.014067 | 0.014067 | 0.0 | 6.06 Comm | 0.0091336 | 0.0091336 | 0.0091336 | 0.0 | 3.94 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.19 Other | | 0.02701 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 100787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100787 -438.97816 -438.97816 5.3619528 0.13048252 8.4853347 7.4700412 -438.97816 0 100800 -438.97817 -438.97817 5.0976829 33.654432 28.216657 -46.578041 -438.97817 0 100900 -438.97819 -438.97819 -1.6402747 -2.0670953 -0.94061992 -1.913109 -438.97819 0 101000 -438.97819 -438.97819 0.1426671 0.25365107 -0.11499569 0.28934592 -438.97819 0 101100 -438.97819 -438.97819 0.37702441 0.31843813 0.33719531 0.47543979 -438.97819 0 101200 -438.97819 -438.97819 -0.022746393 -0.031859421 0.0011304265 -0.037510183 -438.97819 0 101293 -438.97819 -438.97819 0.0011121307 -0.001627724 -0.0011960615 0.0061601776 -438.97819 0 Loop time of 0.226655 on 1 procs for 506 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 = -438.97815799 -438.978189687 -438.978189687 Force two-norm initial, final = 0.0185251 1.3896e-05 Force max component initial, final = 0.010456 7.59086e-06 Final line search alpha, max atom move = 1 7.59086e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17804 | 0.17804 | 0.17804 | 0.0 | 78.55 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 5.94 Comm | 0.0089164 | 0.0089164 | 0.0089164 | 0.0 | 3.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.18 Other | | 0.02572 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 50 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 : 101293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101293 -438.97779 -438.97779 0.64064081 -1.1014929 0.73121993 2.2921954 -438.97779 0 101300 -438.97781 -438.97781 7.7547098 4.6931989 16.713603 1.8573275 -438.97781 0 101400 -438.97782 -438.97782 3.3797086 0.32875003 3.8270966 5.9832791 -438.97782 0 101500 -438.97783 -438.97783 0.30587674 0.94319082 0.23200795 -0.25756856 -438.97783 0 101600 -438.97783 -438.97783 -0.10063473 -0.1392347 -0.11070739 -0.051962112 -438.97783 0 101700 -438.97783 -438.97783 -0.0067382351 -0.01616964 -0.017196977 0.013151911 -438.97783 0 101797 -438.97783 -438.97783 -6.248693e-07 -6.62601e-06 -0.00028350847 0.00028825987 -438.97783 0 Loop time of 0.248053 on 1 procs for 504 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 = -438.977794965 -438.977826789 -438.977826789 Force two-norm initial, final = 0.0125455 5.01038e-07 Force max component initial, final = 0.00475013 3.55208e-07 Final line search alpha, max atom move = 1 3.55208e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2011 | 0.2011 | 0.2011 | 0.0 | 81.07 Neigh | 0.0086873 | 0.0086873 | 0.0086873 | 0.0 | 3.50 Comm | 0.0090597 | 0.0090597 | 0.0090597 | 0.0 | 3.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.19 Other | | 0.02865 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 101797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101797 -438.97853 -438.97853 -4.0277197 -2.2762777 -6.9661387 -2.8407427 -438.97853 0 101800 -438.97853 -438.97853 9.8708819 -4.7928421 38.126305 -3.7208174 -438.97853 0 101900 -438.97856 -438.97856 3.8169755 4.0949762 8.0828791 -0.72692878 -438.97856 0 102000 -438.97856 -438.97856 -2.4923978 -2.924059 -1.4026386 -3.1504957 -438.97856 0 102100 -438.97856 -438.97856 -0.046797464 -0.0077327194 -0.45976865 0.32710898 -438.97856 0 102200 -438.97856 -438.97856 -0.018843662 -0.0386046 -0.018159313 0.00023292767 -438.97856 0 102300 -438.97856 -438.97856 5.8703306e-06 8.0530798e-05 -4.966758e-05 -1.3252226e-05 -438.97856 0 102301 -438.97856 -438.97856 2.7892862e-05 -7.8389858e-06 -4.8057516e-05 0.00013957509 -438.97856 0 Loop time of 0.226188 on 1 procs for 504 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 = -438.978527463 -438.978559498 -438.978559498 Force two-norm initial, final = 0.0155983 1.82952e-07 Force max component initial, final = 0.00858404 1.71991e-07 Final line search alpha, max atom move = 1 1.71991e-07 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17452 | 0.17452 | 0.17452 | 0.0 | 77.16 Neigh | 0.016871 | 0.016871 | 0.016871 | 0.0 | 7.46 Comm | 0.0089154 | 0.0089154 | 0.0089154 | 0.0 | 3.94 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.19 Other | | 0.02535 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 102301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102301 -438.98036 -438.98036 -8.7296902 -3.4860953 -14.70535 -7.9976256 -438.98036 0 102400 -438.98038 -438.98038 -0.23673557 -0.95697456 -0.66150844 0.90827629 -438.98038 0 102500 -438.98039 -438.98039 -0.28963785 -0.72389335 -0.032412122 -0.11260808 -438.98039 0 102600 -438.98039 -438.98039 -0.10433509 -0.1550915 0.0045477537 -0.16246151 -438.98039 0 102700 -438.98039 -438.98039 0.016890584 0.019763218 0.013660364 0.017248171 -438.98039 0 102747 -438.98039 -438.98039 0.0019632361 0.00021868488 0.0020499512 0.0036210721 -438.98039 0 Loop time of 0.211058 on 1 procs for 446 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 = -438.980355065 -438.980387191 -438.980387191 Force two-norm initial, final = 0.0245163 9.46274e-06 Force max component initial, final = 0.0181207 4.46205e-06 Final line search alpha, max atom move = 1 4.46205e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16888 | 0.16888 | 0.16888 | 0.0 | 80.01 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 5.05 Comm | 0.0079274 | 0.0079274 | 0.0079274 | 0.0 | 3.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.18 Other | | 0.02315 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 102747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102747 -438.98326 -438.98326 -17.943654 -8.8868231 -27.507177 -17.43696 -438.98326 0 102800 -438.98328 -438.98328 0.375173 0.31941213 1.1441949 -0.33808799 -438.98328 0 102900 -438.98329 -438.98329 1.1419664 1.9084801 0.023751035 1.4936682 -438.98329 0 103000 -438.98329 -438.98329 -0.3236882 -0.61980119 -0.04829868 -0.30296473 -438.98329 0 103100 -438.98329 -438.98329 0.78448645 1.4614594 0.99657655 -0.1045766 -438.98329 0 103200 -438.98329 -438.98329 0.00047198405 -0.0045543825 -0.0053486937 0.011319028 -438.98329 0 103300 -438.98329 -438.98329 -0.0008297876 0.00047270075 -0.0012961586 -0.0016659049 -438.98329 0 103400 -438.98329 -438.98329 1.5606463e-05 1.778798e-06 4.9560431e-05 -4.5198398e-06 -438.98329 0 103427 -438.98329 -438.98329 3.2572116e-06 4.2779828e-07 1.0091711e-05 -7.4787455e-07 -438.98329 0 Loop time of 0.292878 on 1 procs for 680 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 = -438.983260681 -438.983287916 -438.983287916 Force two-norm initial, final = 0.0433966 1.42951e-08 Force max component initial, final = 0.0338956 1.24354e-08 Final line search alpha, max atom move = 1 1.24354e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24161 | 0.24161 | 0.24161 | 0.0 | 82.50 Neigh | 0.004009 | 0.004009 | 0.004009 | 0.0 | 1.37 Comm | 0.010865 | 0.010865 | 0.010865 | 0.0 | 3.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.20 Other | | 0.03569 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 103427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103427 -438.98718 -438.98718 -29.467786 -16.657612 -42.633826 -29.11192 -438.98718 0 103500 -438.98721 -438.98721 -1.2555406 -2.9914206 2.1296178 -2.9048191 -438.98721 0 103600 -438.98721 -438.98721 0.41250859 0.46882442 0.45869645 0.3100049 -438.98721 0 103700 -438.98721 -438.98721 -0.57818654 -0.71867137 -0.97005158 -0.045836685 -438.98721 0 103800 -438.98721 -438.98721 0.085490329 -0.015567388 -0.13083191 0.40287029 -438.98721 0 103900 -438.98721 -438.98721 -0.0010529476 -0.0051607806 0.0020558522 -5.3914305e-05 -438.98721 0 104000 -438.98721 -438.98721 -0.00078314636 -0.00058430897 -0.0018578086 9.2678462e-05 -438.98721 0 104100 -438.98721 -438.98721 -0.00083198928 -0.00074975105 -0.0004906077 -0.0012556091 -438.98721 0 104200 -438.98721 -438.98721 -8.8915745e-08 -6.8501135e-08 -1.0822095e-07 -9.0025154e-08 -438.98721 0 104244 -438.98721 -438.98721 -6.009585e-09 -8.2402888e-09 -6.8792852e-09 -2.9091809e-09 -438.98721 0 Loop time of 0.387632 on 1 procs for 817 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 = -438.987183623 -438.987212208 -438.987212208 Force two-norm initial, final = 0.0681331 3.06079e-11 Force max component initial, final = 0.0525343 1.01535e-11 Final line search alpha, max atom move = 1 1.01535e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32206 | 0.32206 | 0.32206 | 0.0 | 83.08 Neigh | 0.00317 | 0.00317 | 0.00317 | 0.0 | 0.82 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 3.69 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.20 Other | | 0.0472 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 104244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104244 -438.99209 -438.99209 -40.85015 -24.407918 -57.588059 -40.554472 -438.99209 0 104300 -438.99213 -438.99213 -4.1615127 3.8347744 -9.4416737 -6.8776387 -438.99213 0 104400 -438.99213 -438.99213 0.36391764 0.61526523 0.8907427 -0.41425503 -438.99213 0 104500 -438.99213 -438.99213 -0.013689255 0.00092321175 -0.025907046 -0.016083931 -438.99213 0 104600 -438.99213 -438.99213 0.043324993 0.025923467 0.058913767 0.045137745 -438.99213 0 104700 -438.99213 -438.99213 0.00051873146 0.00065870128 0.00041888736 0.00047860576 -438.99213 0 104800 -438.99213 -438.99213 3.7197709e-07 -1.7543592e-06 4.2500144e-06 -1.379724e-06 -438.99213 0 104900 -438.99213 -438.99213 -6.8190497e-09 -7.5014807e-09 -1.9926086e-08 6.9704178e-09 -438.99213 0 104958 -438.99213 -438.99213 -6.2343224e-11 -1.3253423e-09 1.8696825e-10 9.5134435e-10 -438.99213 0 Loop time of 0.348412 on 1 procs for 714 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 = -438.99209259 -438.992132228 -438.992132228 Force two-norm initial, final = 0.0931226 3.98012e-12 Force max component initial, final = 0.0709587 1.63297e-12 Final line search alpha, max atom move = 1 1.63297e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28137 | 0.28137 | 0.28137 | 0.0 | 80.76 Neigh | 0.0096142 | 0.0096142 | 0.0096142 | 0.0 | 2.76 Comm | 0.013555 | 0.013555 | 0.013555 | 0.0 | 3.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.04 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.21 Other | | 0.043 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 104958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104958 -438.99797 -438.99797 -47.509527 -27.890041 -67.325446 -47.313093 -438.99797 0 105000 -438.99801 -438.99801 3.7250091 10.095331 2.3638449 -1.2841483 -438.99801 0 105100 -438.99801 -438.99801 -0.30678681 2.964471 -2.5301053 -1.3547261 -438.99801 0 105200 -438.99801 -438.99801 0.0052817778 -0.007854371 0.022164835 0.0015348697 -438.99801 0 105300 -438.99801 -438.99801 0.0003644266 0.00033416056 4.9925981e-05 0.00070919325 -438.99801 0 105400 -438.99801 -438.99801 3.1879982e-08 2.863284e-08 1.1311693e-07 -4.6109829e-08 -438.99801 0 105500 -438.99801 -438.99801 3.0882762e-09 1.4815807e-08 -1.0660368e-08 5.1093891e-09 -438.99801 0 105600 -438.99801 -438.99801 -1.9422293e-09 -1.5851082e-09 -2.2581012e-09 -1.9834785e-09 -438.99801 0 105700 -438.99801 -438.99801 -7.6473405e-10 1.7005725e-09 -3.5762025e-09 -4.1857213e-10 -438.99801 0 105800 -438.99801 -438.99801 3.2863874e-09 3.3569618e-09 -6.5627813e-10 7.1584787e-09 -438.99801 0 105864 -438.99801 -438.99801 -9.4793725e-10 -8.9583178e-10 -9.6834461e-10 -9.7963534e-10 -438.99801 0 Loop time of 0.491082 on 1 procs for 906 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 = -438.997966329 -438.998014896 -438.998014896 Force two-norm initial, final = 0.108426 2.21025e-12 Force max component initial, final = 0.0829525 1.20698e-12 Final line search alpha, max atom move = 1 1.20698e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39825 | 0.39825 | 0.39825 | 0.0 | 81.10 Neigh | 0.012346 | 0.012346 | 0.012346 | 0.0 | 2.51 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 3.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.04 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.19 Other | | 0.06101 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 105864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105864 -439.00474 -439.00474 -52.551524 -30.092742 -75.066285 -52.495545 -439.00474 0 105900 -439.00479 -439.00479 2.2845571 -2.2195669 -0.28896221 9.3622005 -439.00479 0 106000 -439.00479 -439.00479 -2.7209654 -3.8833838 -0.51393352 -3.7655788 -439.00479 0 106100 -439.00479 -439.00479 -0.038820844 0.0074650893 -0.066614979 -0.057312642 -439.00479 0 106182 -439.00479 -439.00479 -0.033406708 -0.10779246 0.0074865697 8.5770063e-05 -439.00479 0 Loop time of 0.177391 on 1 procs for 318 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 = -439.00473691 -439.004791445 -439.004791445 Force two-norm initial, final = 0.120274 0.000139533 Force max component initial, final = 0.0924848 0.000132796 Final line search alpha, max atom move = 1 0.000132796 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1381 | 0.1381 | 0.1381 | 0.0 | 77.85 Neigh | 0.01016 | 0.01016 | 0.01016 | 0.0 | 5.73 Comm | 0.0069938 | 0.0069938 | 0.0069938 | 0.0 | 3.94 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.18 Other | | 0.02176 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 106182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106182 -439.01233 -439.01233 -57.863483 -32.777335 -82.8944 -57.918714 -439.01233 0 106200 -439.01238 -439.01238 -4.639684 -9.0489445 -4.5300296 -0.34007798 -439.01238 0 106300 -439.01239 -439.01239 -0.028755264 0.28003825 0.12268168 -0.48898572 -439.01239 0 106400 -439.01239 -439.01239 -0.036202437 -0.055644312 -0.019206559 -0.033756439 -439.01239 0 106500 -439.01239 -439.01239 -0.00021024173 0.00036847779 -0.00041691943 -0.00058228357 -439.01239 0 106555 -439.01239 -439.01239 4.5750109e-08 6.2423617e-07 2.039679e-07 -6.9095374e-07 -439.01239 0 Loop time of 0.197947 on 1 procs for 373 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 = -439.012327977 -439.012388719 -439.012388719 Force two-norm initial, final = 0.132575 1.86929e-08 Force max component initial, final = 0.102123 4.8209e-09 Final line search alpha, max atom move = 1 4.8209e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1539 | 0.1539 | 0.1539 | 0.0 | 77.75 Neigh | 0.011868 | 0.011868 | 0.011868 | 0.0 | 6.00 Comm | 0.0078321 | 0.0078321 | 0.0078321 | 0.0 | 3.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.19 Other | | 0.02389 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 106555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106555 -439.02067 -439.02067 -63.268544 -35.634836 -90.775886 -63.394909 -439.02067 0 106600 -439.02073 -439.02073 -3.7844248 8.4705347 -11.800078 -8.0237306 -439.02073 0 106700 -439.02073 -439.02073 1.0136453 2.3918 2.8854869 -2.2363511 -439.02073 0 106800 -439.02073 -439.02073 0.11420784 0.091687049 0.093777112 0.15715935 -439.02073 0 106900 -439.02073 -439.02073 -0.022858655 -0.02033347 0.0033749893 -0.051617484 -439.02073 0 107000 -439.02073 -439.02073 0.012421246 0.014352245 0.010648516 0.012262978 -439.02073 0 107100 -439.02073 -439.02073 0.0035137004 0.0025539739 0.0045306142 0.0034565131 -439.02073 0 107200 -439.02073 -439.02073 0.0018454004 0.0016361755 0.001831398 0.0020686279 -439.02073 0 107300 -439.02073 -439.02073 -8.467841e-08 -6.328195e-07 -4.1425534e-07 7.9303961e-07 -439.02073 0 107400 -439.02073 -439.02073 4.1046057e-10 1.7716033e-10 1.7891744e-09 -7.3495302e-10 -439.02073 0 107420 -439.02073 -439.02073 3.8482128e-09 2.8430032e-09 5.1809895e-09 3.5206458e-09 -439.02073 0 Loop time of 0.458578 on 1 procs for 865 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 = -439.020665814 -439.020733053 -439.020733053 Force two-norm initial, final = 0.145028 8.65914e-12 Force max component initial, final = 0.111826 6.38233e-12 Final line search alpha, max atom move = 1 6.38233e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36835 | 0.36835 | 0.36835 | 0.0 | 80.33 Neigh | 0.013547 | 0.013547 | 0.013547 | 0.0 | 2.95 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.20 Other | | 0.05811 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 107420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107420 -439.02968 -439.02968 -68.890302 -38.994295 -98.740453 -68.936158 -439.02968 0 107500 -439.02975 -439.02975 -8.9143766 -5.232625 -13.159637 -8.3508678 -439.02975 0 107600 -439.02975 -439.02975 0.010777271 0.12213457 0.0066506829 -0.096453441 -439.02975 0 107700 -439.02975 -439.02975 0.00029274754 -6.559435e-05 0.00047072536 0.00047311161 -439.02975 0 107800 -439.02975 -439.02975 2.6842063e-08 -1.5893486e-06 2.082847e-06 -4.1297217e-07 -439.02975 0 107900 -439.02975 -439.02975 -1.6044176e-09 -2.4034918e-09 -2.1731526e-08 1.9321765e-08 -439.02975 0 108000 -439.02975 -439.02975 -4.5743873e-09 -8.0310424e-09 1.1476984e-09 -6.8398178e-09 -439.02975 0 108004 -439.02975 -439.02975 -2.5328972e-10 9.0973964e-10 -1.2143145e-09 -4.5529426e-10 -439.02975 0 Loop time of 0.306568 on 1 procs for 584 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 = -439.029676169 -439.029750217 -439.029750217 Force two-norm initial, final = 0.157799 2.77366e-12 Force max component initial, final = 0.12163 1.49579e-12 Final line search alpha, max atom move = 1 1.49579e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24209 | 0.24209 | 0.24209 | 0.0 | 78.97 Neigh | 0.014091 | 0.014091 | 0.014091 | 0.0 | 4.60 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 3.84 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.19 Other | | 0.03791 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 108004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108004 -439.03928 -439.03928 -74.673646 -42.754673 -106.74222 -74.524041 -439.03928 0 108100 -439.03936 -439.03936 -6.7882131 -4.1226491 -5.8841515 -10.357839 -439.03936 0 108200 -439.03937 -439.03937 0.30730975 -0.083653766 0.15474521 0.85083779 -439.03937 0 108300 -439.03937 -439.03937 -0.018323397 -0.031133782 -0.029679148 0.0058427377 -439.03937 0 108400 -439.03937 -439.03937 0.00013396873 -0.00029567774 0.00059263954 0.0001049444 -439.03937 0 108500 -439.03937 -439.03937 -5.0688239e-08 -4.6793097e-08 -3.641713e-08 -6.8854492e-08 -439.03937 0 108600 -439.03937 -439.03937 4.6623023e-09 5.8699867e-10 6.6650157e-09 6.7348924e-09 -439.03937 0 108618 -439.03937 -439.03937 -3.1071601e-09 -2.3003669e-08 1.6761287e-08 -3.0790983e-09 -439.03937 0 Loop time of 0.307719 on 1 procs for 614 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 = -439.039284237 -439.03936538 -439.03936538 Force two-norm initial, final = 0.170792 4.09498e-11 Force max component initial, final = 0.131478 2.83322e-11 Final line search alpha, max atom move = 1 2.83322e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.243 | 0.243 | 0.243 | 0.0 | 78.97 Neigh | 0.014334 | 0.014334 | 0.014334 | 0.0 | 4.66 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 3.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.18 Other | | 0.03752 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 108618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108618 -439.04941 -439.04941 -80.624428 -46.921923 -114.79186 -80.159499 -439.04941 0 108700 -439.0495 -439.0495 -14.962426 -25.252736 -1.0431847 -18.591356 -439.0495 0 108800 -439.0495 -439.0495 0.010421439 -0.048671805 0.032217674 0.047718447 -439.0495 0 108900 -439.0495 -439.0495 0.054834061 0.051141793 0.061689962 0.051670429 -439.0495 0 108931 -439.0495 -439.0495 -0.0021071446 0.0014771434 -0.0017400084 -0.0060585689 -439.0495 0 Loop time of 0.160465 on 1 procs for 313 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 = -439.049414549 -439.049503062 -439.049503062 Force two-norm initial, final = 0.184025 8.03643e-06 Force max component initial, final = 0.141384 7.46171e-06 Final line search alpha, max atom move = 1 7.46171e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1226 | 0.1226 | 0.1226 | 0.0 | 76.41 Neigh | 0.012415 | 0.012415 | 0.012415 | 0.0 | 7.74 Comm | 0.006484 | 0.006484 | 0.006484 | 0.0 | 4.04 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.06 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.18 Other | | 0.01858 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 42 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 : 108931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108931 -439.05999 -439.05999 -86.745787 -51.500402 -122.89126 -85.845704 -439.05999 0 109000 -439.06008 -439.06008 -7.3243746 -16.109081 -5.0503249 -0.81371769 -439.06008 0 109100 -439.06009 -439.06009 -0.089270571 -0.11070296 -0.34924224 0.19213349 -439.06009 0 109200 -439.06009 -439.06009 0.08012521 0.064214126 0.10546466 0.070696845 -439.06009 0 109253 -439.06009 -439.06009 -0.0066281972 -0.0095545967 -0.027488749 0.017158754 -439.06009 0 Loop time of 0.174819 on 1 procs for 322 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 = -439.059990948 -439.060086918 -439.060086918 Force two-norm initial, final = 0.197508 4.87919e-05 Force max component initial, final = 0.151349 3.38541e-05 Final line search alpha, max atom move = 1 3.38541e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13576 | 0.13576 | 0.13576 | 0.0 | 77.66 Neigh | 0.010531 | 0.010531 | 0.010531 | 0.0 | 6.02 Comm | 0.0069411 | 0.0069411 | 0.0069411 | 0.0 | 3.97 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.20 Other | | 0.02117 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 109253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109253 -439.07094 -439.07094 -93.163707 -56.529707 -131.16117 -91.800246 -439.07094 0 109300 -439.07103 -439.07103 2.528494 3.9915976 1.6858064 1.9080781 -439.07103 0 109400 -439.07104 -439.07104 1.3648777 0.302057 3.2201582 0.57241795 -439.07104 0 109500 -439.07104 -439.07104 0.073034143 0.095940932 0.024716002 0.098445496 -439.07104 0 109600 -439.07104 -439.07104 0.057784097 0.037246008 0.095856189 0.040250092 -439.07104 0 109700 -439.07104 -439.07104 1.6938362e-05 -1.3908304e-05 2.5499165e-05 3.9224225e-05 -439.07104 0 109800 -439.07104 -439.07104 9.1641247e-07 -4.9860273e-07 -7.5344661e-07 4.0012867e-06 -439.07104 0 109900 -439.07104 -439.07104 1.4199234e-08 8.8289415e-09 1.795074e-08 1.581802e-08 -439.07104 0 110000 -439.07104 -439.07104 -3.724581e-09 -2.2018953e-10 -6.3792067e-09 -4.5743469e-09 -439.07104 0 110008 -439.07104 -439.07104 2.6851711e-09 1.8560696e-09 2.9145948e-09 3.284849e-09 -439.07104 0 Loop time of 0.381319 on 1 procs for 755 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 = -439.070935642 -439.071038869 -439.071038869 Force two-norm initial, final = 0.211533 5.98366e-12 Force max component initial, final = 0.161523 4.04503e-12 Final line search alpha, max atom move = 1 4.04503e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.306 | 0.306 | 0.306 | 0.0 | 80.25 Neigh | 0.013083 | 0.013083 | 0.013083 | 0.0 | 3.43 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 3.83 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.04 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.20 Other | | 0.04672 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 110008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110008 -439.08217 -439.08217 -99.321723 -61.45276 -138.92694 -97.585471 -439.08217 0 110100 -439.08228 -439.08228 0.94484605 0.9292855 1.0704377 0.83481493 -439.08228 0 110200 -439.08228 -439.08228 -0.013583629 0.010325779 -0.025314332 -0.025762333 -439.08228 0 110300 -439.08228 -439.08228 -0.0099950874 -0.0065220064 -0.037012379 0.013549123 -439.08228 0 110400 -439.08228 -439.08228 -0.0071683112 -0.0064209928 -0.0056714121 -0.0094125287 -439.08228 0 110410 -439.08228 -439.08228 0.0017165812 0.0021938711 0.0010710082 0.0018848643 -439.08228 0 Loop time of 0.199805 on 1 procs for 402 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 = -439.08216947 -439.082279914 -439.082279914 Force two-norm initial, final = 0.224927 3.8026e-06 Force max component initial, final = 0.171075 2.7013e-06 Final line search alpha, max atom move = 1 2.7013e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15851 | 0.15851 | 0.15851 | 0.0 | 79.33 Neigh | 0.0088415 | 0.0088415 | 0.0088415 | 0.0 | 4.43 Comm | 0.0080266 | 0.0080266 | 0.0080266 | 0.0 | 4.02 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.04 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.18 Other | | 0.024 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 110410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110410 -439.09362 -439.09362 -102.35477 -63.227475 -143.08436 -100.75246 -439.09362 0 110500 -439.09373 -439.09373 0.98212862 -0.22900929 3.8837535 -0.70835836 -439.09373 0 110600 -439.09374 -439.09374 -0.33576778 -0.0052353312 -0.63918955 -0.36287846 -439.09374 0 110700 -439.09374 -439.09374 -0.011121975 -0.0068259595 -0.012379273 -0.014160692 -439.09374 0 110800 -439.09374 -439.09374 0.00038564564 6.0030793e-05 0.00077919788 0.00031770825 -439.09374 0 110900 -439.09374 -439.09374 1.0605057e-08 1.703548e-07 4.3284491e-08 -1.8182412e-07 -439.09374 0 110919 -439.09374 -439.09374 -3.9708215e-06 -4.3866424e-06 -3.3443176e-06 -4.1815044e-06 -439.09374 0 Loop time of 0.243528 on 1 procs for 509 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 = -439.093624435 -439.093736915 -439.093736915 Force two-norm initial, final = 0.231756 8.52754e-09 Force max component initial, final = 0.176181 5.40086e-09 Final line search alpha, max atom move = 1 5.40086e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19589 | 0.19589 | 0.19589 | 0.0 | 80.44 Neigh | 0.0083654 | 0.0083654 | 0.0083654 | 0.0 | 3.44 Comm | 0.0092447 | 0.0092447 | 0.0092447 | 0.0 | 3.80 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.19 Other | | 0.02949 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 110919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110919 -439.10524 -439.10524 -104.25674 -63.947377 -145.85726 -102.96557 -439.10524 0 111000 -439.10535 -439.10535 1.1006809 0.44923655 1.1681706 1.6846357 -439.10535 0 111100 -439.10535 -439.10535 -0.20036108 -0.15050962 -0.27898378 -0.17158985 -439.10535 0 111200 -439.10535 -439.10535 -0.00037935103 -0.0013254889 2.1438154e-06 0.00018529194 -439.10535 0 111300 -439.10535 -439.10535 -2.6013695e-06 -5.2981052e-06 -1.0651361e-06 -1.4408672e-06 -439.10535 0 111400 -439.10535 -439.10535 3.0098003e-08 3.676074e-08 3.2268166e-08 2.1265104e-08 -439.10535 0 111461 -439.10535 -439.10535 -8.4283555e-09 -7.0512986e-10 -6.934913e-09 -1.7645024e-08 -439.10535 0 Loop time of 0.302771 on 1 procs for 542 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 = -439.105238602 -439.105351361 -439.105351361 Force two-norm initial, final = 0.236173 2.88805e-11 Force max component initial, final = 0.179583 2.17238e-11 Final line search alpha, max atom move = 1 2.17238e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24148 | 0.24148 | 0.24148 | 0.0 | 79.76 Neigh | 0.013958 | 0.013958 | 0.013958 | 0.0 | 4.61 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 3.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.18 Other | | 0.03542 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 111461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111461 -439.11695 -439.11695 -106.25277 -64.913014 -148.63775 -105.20754 -439.11695 0 111500 -439.11706 -439.11706 -6.4256512 -4.3006147 -9.0466652 -5.9296737 -439.11706 0 111600 -439.11707 -439.11707 6.2380502 6.3305478 4.0028842 8.3807188 -439.11707 0 111700 -439.11707 -439.11707 0.18418114 0.14068184 0.27334956 0.13851203 -439.11707 0 111800 -439.11707 -439.11707 0.062277802 0.010770565 0.031058933 0.14500391 -439.11707 0 111900 -439.11707 -439.11707 0.059055815 0.059431638 0.091052007 0.0266838 -439.11707 0 112000 -439.11707 -439.11707 0.014923751 0.0048532683 0.038876421 0.0010415632 -439.11707 0 112100 -439.11707 -439.11707 0.0019799213 0.0026590074 0.0063363798 -0.0030556232 -439.11707 0 112200 -439.11707 -439.11707 -0.00043022522 0.00082668534 -0.0011612679 -0.00095609308 -439.11707 0 112206 -439.11707 -439.11707 -0.0068117274 -0.0057532924 -0.003373031 -0.011308859 -439.11707 0 Loop time of 0.37514 on 1 procs for 745 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 = -439.116953769 -439.117067195 -439.117067195 Force two-norm initial, final = 0.240728 1.61712e-05 Force max component initial, final = 0.182994 1.3922e-05 Final line search alpha, max atom move = 1 1.3922e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30491 | 0.30491 | 0.30491 | 0.0 | 81.28 Neigh | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.49 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 3.60 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.05 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.18 Other | | 0.04278 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 50 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 : 112206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112206 -439.12871 -439.12871 -108.3438 -66.129139 -151.42437 -107.47789 -439.12871 0 112300 -439.12883 -439.12883 -1.3535269 -6.3870677 3.4284554 -1.1019685 -439.12883 0 112400 -439.12883 -439.12883 -0.21856237 -0.15172453 -0.60924378 0.10528119 -439.12883 0 112500 -439.12883 -439.12883 -0.01505203 -0.054822454 -0.015648817 0.025315181 -439.12883 0 112600 -439.12883 -439.12883 -0.0021453654 0.0012342533 -0.013302555 0.0056322049 -439.12883 0 112700 -439.12883 -439.12883 -0.0013308211 -0.0020324247 -0.0014045295 -0.00055550913 -439.12883 0 112800 -439.12883 -439.12883 -0.00036611729 -0.00039280731 -0.00026666324 -0.00043888131 -439.12883 0 112900 -439.12883 -439.12883 -5.7524781e-06 3.1178552e-05 5.3206145e-07 -4.8968048e-05 -439.12883 0 112953 -439.12883 -439.12883 -8.326217e-07 1.2658313e-06 9.12732e-07 -4.6764284e-06 -439.12883 0 Loop time of 0.362559 on 1 procs for 747 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 = -439.12871462 -439.128829203 -439.128829203 Force two-norm initial, final = 0.245422 6.29883e-09 Force max component initial, final = 0.186411 5.75659e-09 Final line search alpha, max atom move = 1 5.75659e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29175 | 0.29175 | 0.29175 | 0.0 | 80.47 Neigh | 0.017149 | 0.017149 | 0.017149 | 0.0 | 4.73 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 3.67 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.19 Other | | 0.03958 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 112953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112953 -439.14047 -439.14047 -110.50291 -67.576438 -154.20219 -109.73009 -439.14047 0 113000 -439.14058 -439.14058 0.68888547 0.54585089 4.1975548 -2.6767493 -439.14058 0 113100 -439.14058 -439.14058 -0.52929205 -0.48714386 -0.039489676 -1.0612426 -439.14058 0 113200 -439.14058 -439.14058 0.048907529 -0.11537709 0.26038326 0.0017164148 -439.14058 0 113300 -439.14058 -439.14058 0.00093351087 -0.0010235178 0.0031093942 0.00071465621 -439.14058 0 113400 -439.14058 -439.14058 3.6687092e-06 2.1819812e-06 5.0978927e-06 3.7262538e-06 -439.14058 0 113500 -439.14058 -439.14058 2.3758789e-08 -7.3701315e-09 6.1540781e-08 1.7105719e-08 -439.14058 0 113600 -439.14058 -439.14058 6.2217432e-09 1.4524056e-08 3.4743351e-09 6.6683797e-10 -439.14058 0 113644 -439.14058 -439.14058 5.8244323e-09 5.651079e-09 1.6342971e-09 1.0187921e-08 -439.14058 0 Loop time of 0.342774 on 1 procs for 691 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 = -439.140466429 -439.140582519 -439.140582519 Force two-norm initial, final = 0.250199 1.56493e-11 Force max component initial, final = 0.189818 1.25403e-11 Final line search alpha, max atom move = 1 1.25403e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28004 | 0.28004 | 0.28004 | 0.0 | 81.70 Neigh | 0.011173 | 0.011173 | 0.011173 | 0.0 | 3.26 Comm | 0.012364 | 0.012364 | 0.012364 | 0.0 | 3.61 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.18 Other | | 0.03848 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 42 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 : 113644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113644 -439.15215 -439.15215 -112.7448 -69.27105 -156.97715 -111.98621 -439.15215 0 113700 -439.15227 -439.15227 -3.8068001 -6.0928308 -2.6324331 -2.6951364 -439.15227 0 113800 -439.15227 -439.15227 1.0805451 1.6982252 -0.13666796 1.680078 -439.15227 0 113900 -439.15227 -439.15227 0.016577551 -0.019597862 0.054773302 0.014557211 -439.15227 0 114000 -439.15227 -439.15227 8.753246e-05 0.0019526624 0.0013571882 -0.0030472531 -439.15227 0 114100 -439.15227 -439.15227 -4.9562487e-07 -4.0300735e-07 2.7858032e-08 -1.1117253e-06 -439.15227 0 114200 -439.15227 -439.15227 1.349906e-08 7.2828995e-09 1.1943932e-08 2.127035e-08 -439.15227 0 114300 -439.15227 -439.15227 3.9169245e-11 -2.3951321e-09 1.0078986e-08 -7.5663463e-09 -439.15227 0 114340 -439.15227 -439.15227 1.8075722e-09 9.4938984e-10 1.8485852e-09 2.6247415e-09 -439.15227 0 Loop time of 0.43976 on 1 procs for 696 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.15215468 -439.152272585 -439.152272585 Force two-norm initial, final = 0.255088 4.2919e-12 Force max component initial, final = 0.19322 3.23056e-12 Final line search alpha, max atom move = 1 3.23056e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36162 | 0.36162 | 0.36162 | 0.0 | 82.23 Neigh | 0.012584 | 0.012584 | 0.012584 | 0.0 | 2.86 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 3.44 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.04 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.19 Other | | 0.0494 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 114340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114340 -439.16373 -439.16373 -114.23991 -70.33685 -158.82404 -113.55885 -439.16373 0 114400 -439.16384 -439.16384 6.1108753 0.30393312 1.0378734 16.990819 -439.16384 0 114500 -439.16385 -439.16385 -0.52268917 -0.5513911 -0.35105021 -0.6656262 -439.16385 0 114600 -439.16385 -439.16385 -0.0031765557 0.0063886037 -0.0207219 0.0048036296 -439.16385 0 114700 -439.16385 -439.16385 -0.0092839542 -0.0097619085 -0.011785918 -0.006304036 -439.16385 0 114800 -439.16385 -439.16385 8.0130485e-06 -0.00033373044 0.00069084781 -0.00033307823 -439.16385 0 114854 -439.16385 -439.16385 -2.4834696e-06 5.0154544e-06 2.2349875e-06 -1.4700851e-05 -439.16385 0 Loop time of 0.328819 on 1 procs for 514 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.163726179 -439.163845301 -439.163845301 Force two-norm initial, final = 0.258371 2.1622e-08 Force max component initial, final = 0.19548 1.80927e-08 Final line search alpha, max atom move = 1 1.80927e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25548 | 0.25548 | 0.25548 | 0.0 | 77.70 Neigh | 0.019315 | 0.019315 | 0.019315 | 0.0 | 5.87 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 3.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.18 Other | | 0.04269 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 114854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114854 -439.17514 -439.17514 -112.3303 -67.903931 -156.77975 -112.30722 -439.17514 0 114900 -439.17525 -439.17525 11.42116 11.160949 2.5884132 20.514119 -439.17525 0 115000 -439.17526 -439.17526 -0.20839699 -0.79421253 -0.064802419 0.23382396 -439.17526 0 115100 -439.17526 -439.17526 -0.26188499 -0.026068173 -0.059285062 -0.70030174 -439.17526 0 115104 -439.17526 -439.17526 -0.015339411 -0.028118664 -0.035454716 0.017555146 -439.17526 0 Loop time of 0.161166 on 1 procs for 250 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 = -439.175140602 -439.175255232 -439.175255232 Force two-norm initial, final = 0.25456 8.54141e-05 Force max component initial, final = 0.192951 4.36352e-05 Final line search alpha, max atom move = 1 4.36352e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12402 | 0.12402 | 0.12402 | 0.0 | 76.95 Neigh | 0.011929 | 0.011929 | 0.011929 | 0.0 | 7.40 Comm | 0.0061929 | 0.0061929 | 0.0061929 | 0.0 | 3.84 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.06 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.20 Other | | 0.0186 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 115104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115104 -439.18636 -439.18636 -109.51341 -64.597507 -153.6979 -110.24481 -439.18636 0 115200 -439.18647 -439.18647 2.9657525 7.1110919 1.4244505 0.36171525 -439.18647 0 115300 -439.18647 -439.18647 -0.035880403 -0.089000159 -0.20071012 0.18206907 -439.18647 0 115400 -439.18647 -439.18647 0.0040437235 0.015423106 0.03182902 -0.035120956 -439.18647 0 115500 -439.18647 -439.18647 0.13757388 0.19392357 -0.018352976 0.23715106 -439.18647 0 115600 -439.18647 -439.18647 0.0040972222 0.030461019 -0.0093308853 -0.0088384672 -439.18647 0 115700 -439.18647 -439.18647 0.0031123303 0.0021678353 0.0016912638 0.0054778919 -439.18647 0 115800 -439.18647 -439.18647 0.00093938525 0.0009066462 0.0010265799 0.00088492964 -439.18647 0 115900 -439.18647 -439.18647 -1.4594783e-07 -9.5489144e-08 -1.2673844e-07 -2.1561592e-07 -439.18647 0 115925 -439.18647 -439.18647 -1.0632386e-06 -9.2994133e-08 -1.2759342e-06 -1.8207876e-06 -439.18647 0 Loop time of 0.622154 on 1 procs for 821 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.186362624 -439.186471302 -439.186471302 Force two-norm initial, final = 0.248862 2.74624e-09 Force max component initial, final = 0.189146 2.2406e-09 Final line search alpha, max atom move = 1 2.2406e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50499 | 0.50499 | 0.50499 | 0.0 | 81.17 Neigh | 0.013649 | 0.013649 | 0.013649 | 0.0 | 2.19 Comm | 0.017202 | 0.017202 | 0.017202 | 0.0 | 2.76 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.15 Other | | 0.08524 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 40 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 : 115925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115925 -439.19736 -439.19736 -106.60454 -61.255369 -150.44605 -108.1122 -439.19736 0 116000 -439.19746 -439.19746 -0.60564207 -0.6630528 -0.39634517 -0.75752824 -439.19746 0 116100 -439.19747 -439.19747 -0.0087123547 -0.10584989 -0.42568136 0.50539418 -439.19747 0 116200 -439.19747 -439.19747 -0.022538034 0.006402331 -0.059139099 -0.014877335 -439.19747 0 116300 -439.19747 -439.19747 0.00013253515 -0.0027568878 0.0038782177 -0.00072372449 -439.19747 0 116328 -439.19747 -439.19747 0.00018014779 0.00016976294 0.00016045997 0.00021022046 -439.19747 0 Loop time of 0.23027 on 1 procs for 403 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 = -439.197361674 -439.197465069 -439.197465069 Force two-norm initial, final = 0.242964 4.34502e-07 Force max component initial, final = 0.185132 2.58674e-07 Final line search alpha, max atom move = 1 2.58674e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18403 | 0.18403 | 0.18403 | 0.0 | 79.92 Neigh | 0.01047 | 0.01047 | 0.01047 | 0.0 | 4.55 Comm | 0.0085075 | 0.0085075 | 0.0085075 | 0.0 | 3.69 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.18 Other | | 0.02677 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 116328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116328 -439.20811 -439.20811 -103.64329 -57.956083 -147.12909 -105.84469 -439.20811 0 116400 -439.20821 -439.20821 -7.4690277 -3.7556575 -13.181546 -5.4698797 -439.20821 0 116500 -439.20821 -439.20821 0.21292153 -0.053509175 0.073467219 0.61880653 -439.20821 0 116600 -439.20821 -439.20821 -0.028786125 -0.044878153 0.0068543023 -0.048334523 -439.20821 0 116700 -439.20821 -439.20821 -0.0074048189 0.0029363468 -0.010115762 -0.015035041 -439.20821 0 116780 -439.20821 -439.20821 -0.014717855 -0.015898024 -0.0020843392 -0.026171202 -439.20821 0 Loop time of 0.267667 on 1 procs for 452 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 = -439.208111377 -439.208209522 -439.208209522 Force two-norm initial, final = 0.236949 5.66939e-05 Force max component initial, final = 0.18104 3.22015e-05 Final line search alpha, max atom move = 1 3.22015e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21595 | 0.21595 | 0.21595 | 0.0 | 80.68 Neigh | 0.0095751 | 0.0095751 | 0.0095751 | 0.0 | 3.58 Comm | 0.0097673 | 0.0097673 | 0.0097673 | 0.0 | 3.65 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.19 Other | | 0.0318 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 116780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116780 -439.21859 -439.21859 -100.62196 -54.683513 -143.70997 -103.47241 -439.21859 0 116800 -439.21867 -439.21867 -2.5843745 -6.4185392 -5.8288172 4.4942329 -439.21867 0 116900 -439.21868 -439.21868 -0.15798315 -0.48349964 -0.073770884 0.083321064 -439.21868 0 117000 -439.21868 -439.21868 0.10374976 0.037514242 0.26541188 0.0083231572 -439.21868 0 117100 -439.21868 -439.21868 0.17123012 0.11100867 0.094127557 0.30855412 -439.21868 0 117200 -439.21868 -439.21868 0.057809199 0.074142946 0.013759819 0.085524832 -439.21868 0 117300 -439.21868 -439.21868 0.038917181 0.050161305 0.041366046 0.025224191 -439.21868 0 117400 -439.21868 -439.21868 0.019139784 0.018586404 0.04789017 -0.0090572231 -439.21868 0 117500 -439.21868 -439.21868 -0.13066135 -0.12699693 -0.15292691 -0.11206022 -439.21868 0 117600 -439.21868 -439.21868 1.675648e-05 -0.00044723124 0.0004441321 5.3368582e-05 -439.21868 0 117650 -439.21868 -439.21868 1.0531473e-06 -2.4379486e-05 -2.271945e-05 5.0258378e-05 -439.21868 0 Loop time of 0.566534 on 1 procs for 870 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 = -439.2185859 -439.218678954 -439.218678954 Force two-norm initial, final = 0.230796 7.44872e-08 Force max component initial, final = 0.176822 6.18353e-08 Final line search alpha, max atom move = 1 6.18353e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47286 | 0.47286 | 0.47286 | 0.0 | 83.47 Neigh | 0.015516 | 0.015516 | 0.015516 | 0.0 | 2.74 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 3.20 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.17 Other | | 0.05894 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 48 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 : 117650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117650 -439.22876 -439.22876 -97.487469 -51.384737 -140.17736 -100.90031 -439.22876 0 117700 -439.22885 -439.22885 -5.2377621 -5.5768632 -4.71601 -5.420413 -439.22885 0 117800 -439.22885 -439.22885 -0.22493042 -0.71364888 -0.41283164 0.45168926 -439.22885 0 117900 -439.22885 -439.22885 -0.012168713 -0.033266399 -0.044968534 0.041728793 -439.22885 0 118000 -439.22885 -439.22885 -0.016641898 -0.0049512501 -0.019101371 -0.025873074 -439.22885 0 118100 -439.22885 -439.22885 0.00031088632 -0.0028715581 0.0016566504 0.0021475667 -439.22885 0 118200 -439.22885 -439.22885 4.0835596e-05 -0.00011683293 0.00036672275 -0.00012738303 -439.22885 0 118232 -439.22885 -439.22885 -0.0041588119 -0.0053505683 -0.0053238048 -0.0018020626 -439.22885 0 Loop time of 0.504663 on 1 procs for 582 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 = -439.228760761 -439.228848883 -439.228848883 Force two-norm initial, final = 0.224407 9.63283e-06 Force max component initial, final = 0.172466 6.58248e-06 Final line search alpha, max atom move = 1 6.58248e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4257 | 0.4257 | 0.4257 | 0.0 | 84.35 Neigh | 0.0098426 | 0.0098426 | 0.0098426 | 0.0 | 1.95 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 3.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.12 Other | | 0.04888 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 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 : 118232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118232 -439.23861 -439.23861 -94.281243 -48.107798 -136.53929 -98.196646 -439.23861 0 118300 -439.23869 -439.23869 -1.2739383 -5.0623103 3.0198847 -1.7793894 -439.23869 0 118400 -439.2387 -439.2387 0.021683881 -0.10542101 0.16517247 0.0053001862 -439.2387 0 118412 -439.2387 -439.2387 -0.04077436 -0.012917647 -0.1234772 0.014071768 -439.2387 0 Loop time of 0.101619 on 1 procs for 180 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 = -439.238612772 -439.238696012 -439.238696012 Force two-norm initial, final = 0.217855 0.000187106 Force max component initial, final = 0.167981 0.000151914 Final line search alpha, max atom move = 1 0.000151914 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0808 | 0.0808 | 0.0808 | 0.0 | 79.51 Neigh | 0.0082085 | 0.0082085 | 0.0082085 | 0.0 | 8.08 Comm | 0.0033758 | 0.0033758 | 0.0033758 | 0.0 | 3.32 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.14 Other | | 0.009057 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 118412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118412 -439.24812 -439.24812 -91.009504 -44.828546 -132.89705 -95.30292 -439.24812 0 118500 -439.2482 -439.2482 1.9412071 3.0619755 -0.041628893 2.8032747 -439.2482 0 118600 -439.2482 -439.2482 0.1003102 -0.089713952 0.38001396 0.0106306 -439.2482 0 118700 -439.2482 -439.2482 -0.25016522 -0.1307152 -0.80413461 0.18435415 -439.2482 0 118800 -439.2482 -439.2482 -0.0016687119 -0.0015935514 0.0038600971 -0.0072726812 -439.2482 0 118900 -439.2482 -439.2482 -8.6207209e-08 -2.5755117e-06 8.747654e-08 2.2294135e-06 -439.2482 0 119000 -439.2482 -439.2482 7.0418648e-08 7.5926833e-08 5.8329086e-08 7.7000026e-08 -439.2482 0 119100 -439.2482 -439.2482 -1.9572894e-08 -2.6365025e-08 -1.7728595e-08 -1.4625063e-08 -439.2482 0 119111 -439.2482 -439.2482 -3.9662727e-09 -3.7262765e-09 -4.4575697e-09 -3.7149718e-09 -439.2482 0 Loop time of 0.352182 on 1 procs for 699 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 = -439.248119805 -439.248198275 -439.248198275 Force two-norm initial, final = 0.211191 8.66838e-12 Force max component initial, final = 0.163491 5.48386e-12 Final line search alpha, max atom move = 1 5.48386e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27444 | 0.27444 | 0.27444 | 0.0 | 77.92 Neigh | 0.030089 | 0.030089 | 0.030089 | 0.0 | 8.54 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.17 Other | | 0.03549 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 119111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119111 -439.25726 -439.25726 -87.551173 -41.518519 -128.88953 -92.24547 -439.25726 0 119200 -439.25733 -439.25733 2.8834886 2.399327 3.3029346 2.9482041 -439.25733 0 119300 -439.25733 -439.25733 0.1235159 0.16457292 0.20120308 0.0047717062 -439.25733 0 119400 -439.25733 -439.25733 0.079863269 0.098872166 0.02559075 0.11512689 -439.25733 0 119500 -439.25733 -439.25733 -0.0040715784 -0.027735375 -0.0072684587 0.022789098 -439.25733 0 119600 -439.25733 -439.25733 -0.00019779797 -0.00023512537 -8.5991346e-05 -0.00027227718 -439.25733 0 119680 -439.25733 -439.25733 -9.9666436e-06 -4.8271967e-06 -7.0206672e-06 -1.8052067e-05 -439.25733 0 Loop time of 0.284679 on 1 procs for 569 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 = -439.257261035 -439.257334677 -439.257334677 Force two-norm initial, final = 0.204068 2.47278e-08 Force max component initial, final = 0.158553 2.22058e-08 Final line search alpha, max atom move = 1 2.22058e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22919 | 0.22919 | 0.22919 | 0.0 | 80.51 Neigh | 0.01256 | 0.01256 | 0.01256 | 0.0 | 4.41 Comm | 0.010391 | 0.010391 | 0.010391 | 0.0 | 3.65 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.17 Other | | 0.03196 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 119680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119680 -439.26602 -439.26602 -84.020204 -38.205789 -124.87839 -88.976437 -439.26602 0 119700 -439.26608 -439.26608 -2.9237143 0.013193268 -1.2630504 -7.5212857 -439.26608 0 119800 -439.26609 -439.26609 0.38893213 0.32421542 0.45110145 0.39147952 -439.26609 0 119900 -439.26609 -439.26609 0.016365208 -0.027695509 0.034096094 0.042695038 -439.26609 0 120000 -439.26609 -439.26609 0.14461781 0.14041178 0.16081856 0.1326231 -439.26609 0 120100 -439.26609 -439.26609 -0.0011021665 -0.00086682553 0.00047464345 -0.0029143174 -439.26609 0 120200 -439.26609 -439.26609 -6.7754539e-05 -0.00017551786 4.9974911e-05 -7.7720671e-05 -439.26609 0 120300 -439.26609 -439.26609 -8.9037651e-07 -4.5159921e-06 -3.9830088e-08 1.8846926e-06 -439.26609 0 120400 -439.26609 -439.26609 -2.2424388e-07 -1.558238e-07 -1.8074425e-07 -3.3616359e-07 -439.26609 0 120500 -439.26609 -439.26609 2.8604384e-07 1.9732402e-07 2.4184e-07 4.189675e-07 -439.26609 0 120600 -439.26609 -439.26609 -1.6892811e-08 -2.0045698e-08 -1.4204918e-08 -1.6427816e-08 -439.26609 0 120677 -439.26609 -439.26609 7.1523079e-09 1.4547076e-09 1.7710518e-08 2.2916983e-09 -439.26609 0 Loop time of 0.509492 on 1 procs for 997 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 = -439.266016625 -439.266085479 -439.266085479 Force two-norm initial, final = 0.19682 2.23025e-11 Force max component initial, final = 0.153611 2.1786e-11 Final line search alpha, max atom move = 1 2.1786e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42114 | 0.42114 | 0.42114 | 0.0 | 82.66 Neigh | 0.0090244 | 0.0090244 | 0.0090244 | 0.0 | 1.77 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 3.24 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.17 Other | | 0.06175 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 120677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120677 -439.27437 -439.27437 -80.405664 -34.881844 -120.73405 -85.601102 -439.27437 0 120700 -439.27443 -439.27443 -10.320748 -19.610563 -5.1840217 -6.1676596 -439.27443 0 120800 -439.27443 -439.27443 0.11269063 0.028084437 0.060899139 0.24908833 -439.27443 0 120900 -439.27443 -439.27443 -0.046376997 0.11844169 -0.19717928 -0.060393401 -439.27443 0 121000 -439.27443 -439.27443 -0.063094891 -0.089897344 -0.064575959 -0.034811371 -439.27443 0 121100 -439.27443 -439.27443 -0.21908842 -0.33225959 -0.13093643 -0.19406924 -439.27443 0 121200 -439.27443 -439.27443 -0.011307175 -0.00026963013 -0.032344628 -0.0013072679 -439.27443 0 121300 -439.27443 -439.27443 -0.029758784 0.035724086 -0.056401326 -0.068599111 -439.27443 0 121400 -439.27443 -439.27443 0.014240613 0.016384949 0.014208262 0.012128628 -439.27443 0 121482 -439.27443 -439.27443 -0.0023646659 0.0040033973 -0.0019509911 -0.0091464039 -439.27443 0 Loop time of 0.378162 on 1 procs for 805 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 = -439.274368057 -439.274432152 -439.274432152 Force two-norm initial, final = 0.189391 1.27594e-05 Force max component initial, final = 0.148507 1.125e-05 Final line search alpha, max atom move = 1 1.125e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31532 | 0.31532 | 0.31532 | 0.0 | 83.38 Neigh | 0.0061381 | 0.0061381 | 0.0061381 | 0.0 | 1.62 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 3.49 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.19 Other | | 0.04266 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 121482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121482 -439.2823 -439.2823 -76.715888 -31.540861 -116.45279 -82.154018 -439.2823 0 121500 -439.28235 -439.28235 -1.7171565 -1.1717044 -3.2425819 -0.73718317 -439.28235 0 121600 -439.28236 -439.28236 0.75688201 1.8651288 -0.03531928 0.44083656 -439.28236 0 121700 -439.28236 -439.28236 -0.067719515 0.47611349 -0.42965671 -0.24961532 -439.28236 0 121800 -439.28236 -439.28236 0.044662815 0.0065875086 0.087186026 0.040214911 -439.28236 0 121900 -439.28236 -439.28236 -0.010230545 -0.013667034 -0.011703155 -0.0053214455 -439.28236 0 121954 -439.28236 -439.28236 -0.030163314 -0.019327019 -0.037588453 -0.033574469 -439.28236 0 Loop time of 0.224547 on 1 procs for 472 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 = -439.28229798 -439.282357375 -439.282357375 Force two-norm initial, final = 0.181801 6.73081e-05 Force max component initial, final = 0.143234 4.62342e-05 Final line search alpha, max atom move = 1 4.62342e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18779 | 0.18779 | 0.18779 | 0.0 | 83.63 Neigh | 0.0054071 | 0.0054071 | 0.0054071 | 0.0 | 2.41 Comm | 0.007529 | 0.007529 | 0.007529 | 0.0 | 3.35 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.16 Other | | 0.02338 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 121954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121954 -439.28979 -439.28979 -72.922664 -28.196183 -112.06127 -78.510542 -439.28979 0 122000 -439.28984 -439.28984 -0.94834838 -5.7450634 -5.7097346 8.6097529 -439.28984 0 122100 -439.28985 -439.28985 -1.0659742 -1.0734195 -0.35058847 -1.7739148 -439.28985 0 122200 -439.28985 -439.28985 0.059336601 0.084781092 0.14553467 -0.052305957 -439.28985 0 122243 -439.28985 -439.28985 -0.033525529 -0.09991425 0.043670145 -0.044332483 -439.28985 0 Loop time of 0.266325 on 1 procs for 289 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.289790421 -439.289845079 -439.289845079 Force two-norm initial, final = 0.173996 0.000151074 Force max component initial, final = 0.137827 0.000122878 Final line search alpha, max atom move = 1 0.000122878 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20604 | 0.20604 | 0.20604 | 0.0 | 77.37 Neigh | 0.016266 | 0.016266 | 0.016266 | 0.0 | 6.11 Comm | 0.0048306 | 0.0048306 | 0.0048306 | 0.0 | 1.81 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.08 Other | | 0.0389 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 122243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122243 -439.29683 -439.29683 -68.95875 -24.868362 -107.4015 -74.606391 -439.29683 0 122300 -439.29688 -439.29688 0.95562351 1.075157 0.82219408 0.96951945 -439.29688 0 122400 -439.29688 -439.29688 0.093762623 0.25928648 -0.043117249 0.06511864 -439.29688 0 122500 -439.29688 -439.29688 0.12720907 0.27424009 0.023387823 0.083999294 -439.29688 0 122600 -439.29688 -439.29688 0.018612295 0.023116299 0.021366156 0.011354431 -439.29688 0 122700 -439.29688 -439.29688 -0.00013315351 -9.8053009e-05 -0.00019492101 -0.00010648652 -439.29688 0 122800 -439.29688 -439.29688 -5.301534e-06 2.0738385e-07 -1.0156781e-05 -5.9552049e-06 -439.29688 0 122900 -439.29688 -439.29688 5.3335745e-09 4.0634518e-08 3.8645701e-08 -6.3279495e-08 -439.29688 0 122963 -439.29688 -439.29688 5.3429872e-09 -2.8082152e-08 -8.2787824e-09 5.2389896e-08 -439.29688 0 Loop time of 0.587221 on 1 procs for 720 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 = -439.296830672 -439.296880606 -439.296880606 Force two-norm initial, final = 0.165784 7.47024e-11 Force max component initial, final = 0.132091 6.44314e-11 Final line search alpha, max atom move = 1 6.44314e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49415 | 0.49415 | 0.49415 | 0.0 | 84.15 Neigh | 0.021299 | 0.021299 | 0.021299 | 0.0 | 3.63 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 4.38 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.0452 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 122963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122963 -439.30341 -439.30341 -64.801956 -21.311339 -102.70985 -70.384683 -439.30341 0 123000 -439.30345 -439.30345 -1.3112405 -0.21666903 0.29473476 -4.0117874 -439.30345 0 123100 -439.30345 -439.30345 -0.21527278 -0.09624168 0.016156321 -0.56573299 -439.30345 0 123200 -439.30345 -439.30345 -0.045763908 -0.018335093 -0.043569078 -0.075387554 -439.30345 0 123300 -439.30345 -439.30345 -0.053549207 -0.016441084 -0.1125596 -0.031646934 -439.30345 0 123400 -439.30345 -439.30345 -0.041117747 -0.002941076 -0.02706748 -0.093344686 -439.30345 0 123500 -439.30345 -439.30345 -0.00081080576 0.0037819549 -0.016004359 0.0097899865 -439.30345 0 123600 -439.30345 -439.30345 0.0032243719 0.0036858353 0.0027724316 0.0032148488 -439.30345 0 123700 -439.30345 -439.30345 -0.00069509559 8.9577653e-05 4.537688e-06 -0.0021794021 -439.30345 0 123800 -439.30345 -439.30345 -1.6359364e-06 -1.3285596e-06 -1.7124238e-06 -1.8668257e-06 -439.30345 0 123900 -439.30345 -439.30345 5.9243355e-08 8.1922452e-08 5.2671924e-08 4.3135689e-08 -439.30345 0 124000 -439.30345 -439.30345 -1.0102694e-08 -6.2640108e-09 -1.7962876e-08 -6.0811956e-09 -439.30345 0 124008 -439.30345 -439.30345 2.1290474e-09 5.6433683e-09 2.4700033e-09 -1.7262295e-09 -439.30345 0 Loop time of 0.610586 on 1 procs for 1045 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 = -439.303405597 -439.30345081 -439.30345081 Force two-norm initial, final = 0.157316 8.01641e-12 Force max component initial, final = 0.126316 6.93991e-12 Final line search alpha, max atom move = 1 6.93991e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52236 | 0.52236 | 0.52236 | 0.0 | 85.55 Neigh | 0.0063901 | 0.0063901 | 0.0063901 | 0.0 | 1.05 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 2.88 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.16 Other | | 0.0631 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 124008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124008 -439.3095 -439.3095 -60.510733 -17.796473 -97.809355 -65.92637 -439.3095 0 124100 -439.30954 -439.30954 0.58092116 0.44311392 0.59635276 0.7032968 -439.30954 0 124200 -439.30954 -439.30954 0.35220652 0.15235345 0.72480244 0.17946368 -439.30954 0 124300 -439.30954 -439.30954 0.33159582 0.32152211 0.021071897 0.65219344 -439.30954 0 124400 -439.30954 -439.30954 -0.041221018 -0.16813374 -0.13412254 0.17859323 -439.30954 0 124500 -439.30954 -439.30954 -0.00019054064 0.0016553243 -0.0014550218 -0.00077192438 -439.30954 0 124600 -439.30954 -439.30954 -3.8959302e-06 5.4241602e-06 -3.3435063e-05 1.6323112e-05 -439.30954 0 124636 -439.30954 -439.30954 -2.7354052e-05 1.6503662e-05 -2.8412643e-05 -7.0153175e-05 -439.30954 0 Loop time of 0.419984 on 1 procs for 628 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 = -439.309503728 -439.309544219 -439.309544219 Force two-norm initial, final = 0.14854 9.61383e-08 Force max component initial, final = 0.120285 8.62716e-08 Final line search alpha, max atom move = 1 8.62716e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31941 | 0.31941 | 0.31941 | 0.0 | 76.05 Neigh | 0.015475 | 0.015475 | 0.015475 | 0.0 | 3.68 Comm | 0.021046 | 0.021046 | 0.021046 | 0.0 | 5.01 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.13 Other | | 0.0634 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 124636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124636 -439.31512 -439.31512 -56.039389 -14.213902 -92.735959 -61.168307 -439.31512 0 124700 -439.31515 -439.31515 1.6569062 0.72345431 2.9408717 1.3063925 -439.31515 0 124800 -439.31515 -439.31515 0.020989166 0.015489481 0.050441729 -0.0029637121 -439.31515 0 124900 -439.31515 -439.31515 0.035689907 0.091171124 0.01119208 0.004706518 -439.31515 0 125000 -439.31515 -439.31515 -0.00033108838 0.011831194 -0.0027732067 -0.010051252 -439.31515 0 125100 -439.31515 -439.31515 0.0012030059 -0.0040928169 -0.0004585943 0.0081604289 -439.31515 0 125200 -439.31515 -439.31515 0.00093571486 0.0014594862 0.00038567811 0.00096198029 -439.31515 0 125300 -439.31515 -439.31515 3.1042884e-05 -4.4235126e-06 6.5914001e-05 3.1638164e-05 -439.31515 0 125400 -439.31515 -439.31515 4.3020375e-09 3.4526694e-08 4.3407669e-08 -6.5028251e-08 -439.31515 0 125487 -439.31515 -439.31515 -3.0451365e-10 8.2238395e-09 3.7477103e-08 -4.6614484e-08 -439.31515 0 Loop time of 0.404229 on 1 procs for 851 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 = -439.315115389 -439.3151512 -439.3151512 Force two-norm initial, final = 0.139443 9.84623e-11 Force max component initial, final = 0.114042 5.73229e-11 Final line search alpha, max atom move = 1 5.73229e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33605 | 0.33605 | 0.33605 | 0.0 | 83.13 Neigh | 0.0064354 | 0.0064354 | 0.0064354 | 0.0 | 1.59 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 3.52 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.19 Other | | 0.04662 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 125487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125487 -439.32023 -439.32023 -51.374475 -10.552713 -87.480864 -56.089849 -439.32023 0 125500 -439.32026 -439.32026 -1.0362807 -3.4322457 -24.242073 24.565477 -439.32026 0 125600 -439.32026 -439.32026 -0.71729064 2.2394954 -2.7885734 -1.6027939 -439.32026 0 125700 -439.32026 -439.32026 -0.0091704981 -0.022310947 0.010588833 -0.01578938 -439.32026 0 125800 -439.32026 -439.32026 -0.0012763859 0.0011985136 -0.0022762028 -0.0027514686 -439.32026 0 125900 -439.32026 -439.32026 1.3494692e-06 1.3732787e-06 1.0094409e-07 2.5741847e-06 -439.32026 0 125987 -439.32026 -439.32026 -2.7286756e-08 -3.5406689e-08 -7.9034365e-08 3.2580785e-08 -439.32026 0 Loop time of 0.235644 on 1 procs for 500 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 = -439.320232947 -439.320264158 -439.320264158 Force two-norm initial, final = 0.130025 1.19667e-10 Force max component initial, final = 0.107576 9.71926e-11 Final line search alpha, max atom move = 1 9.71926e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19344 | 0.19344 | 0.19344 | 0.0 | 82.09 Neigh | 0.0066233 | 0.0066233 | 0.0066233 | 0.0 | 2.81 Comm | 0.0085173 | 0.0085173 | 0.0085173 | 0.0 | 3.61 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.19 Other | | 0.02653 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 125987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125987 -439.32485 -439.32485 -46.501458 -6.8007461 -82.034595 -50.669033 -439.32485 0 126000 -439.32487 -439.32487 -8.8441889 8.1993037 -31.931107 -2.800764 -439.32487 0 126100 -439.32488 -439.32488 -0.90254578 -0.71416546 -1.0104015 -0.98307038 -439.32488 0 126200 -439.32488 -439.32488 0.15600081 0.12536569 0.03986226 0.30277447 -439.32488 0 126300 -439.32488 -439.32488 0.038808254 0.024564139 0.10667991 -0.014819291 -439.32488 0 126400 -439.32488 -439.32488 2.4017235e-05 -6.7358133e-06 -2.0290437e-06 8.0816563e-05 -439.32488 0 126500 -439.32488 -439.32488 3.1413638e-09 1.3747643e-08 -7.0578744e-09 2.7343232e-09 -439.32488 0 126537 -439.32488 -439.32488 5.6982339e-08 3.7654576e-08 8.2362825e-08 5.0929617e-08 -439.32488 0 Loop time of 0.284477 on 1 procs for 550 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 = -439.324851042 -439.324877789 -439.324877789 Force two-norm initial, final = 0.1203 1.31492e-10 Force max component initial, final = 0.100876 1.01283e-10 Final line search alpha, max atom move = 1 1.01283e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23804 | 0.23804 | 0.23804 | 0.0 | 83.67 Neigh | 0.0039136 | 0.0039136 | 0.0039136 | 0.0 | 1.38 Comm | 0.0098541 | 0.0098541 | 0.0098541 | 0.0 | 3.46 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.18 Other | | 0.03204 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 126537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126537 -439.32897 -439.32897 -41.404108 -2.944474 -76.386492 -44.881358 -439.32897 0 126600 -439.32899 -439.32899 -0.83010038 -3.5839756 1.3072792 -0.21360477 -439.32899 0 126700 -439.32899 -439.32899 -0.027546774 0.052155218 0.076279907 -0.21107545 -439.32899 0 126800 -439.32899 -439.32899 -0.18664146 -0.321749 -0.16902561 -0.06914978 -439.32899 0 126900 -439.32899 -439.32899 -0.014451877 0.015351783 -0.11248235 0.053774932 -439.32899 0 127000 -439.32899 -439.32899 -0.00152498 0.0023680297 -0.011191979 0.0042490092 -439.32899 0 127100 -439.32899 -439.32899 -0.0017248921 -0.0045958632 -0.00077347784 0.00019466485 -439.32899 0 127200 -439.32899 -439.32899 -8.9051717e-05 0.00019355384 -0.00087597619 0.00041526719 -439.32899 0 127300 -439.32899 -439.32899 -1.0428604e-07 -9.3517492e-08 -1.1074303e-07 -1.0859759e-07 -439.32899 0 127400 -439.32899 -439.32899 3.634439e-09 8.2101179e-10 -2.6037694e-12 1.0084909e-08 -439.32899 0 127414 -439.32899 -439.32899 -9.547202e-09 -2.1010795e-08 -6.8092253e-09 -8.2158615e-10 -439.32899 0 Loop time of 0.38661 on 1 procs for 877 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 = -439.328966882 -439.328989376 -439.328989376 Force two-norm initial, final = 0.110296 2.72675e-11 Force max component initial, final = 0.0939285 2.58343e-11 Final line search alpha, max atom move = 1 2.58343e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32577 | 0.32577 | 0.32577 | 0.0 | 84.26 Neigh | 0.002286 | 0.002286 | 0.002286 | 0.0 | 0.59 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 3.55 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.04 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.18 Other | | 0.04394 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 127414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127414 -439.33258 -439.33258 -36.089213 1.0258672 -70.543239 -38.750266 -439.33258 0 127500 -439.3326 -439.3326 -0.44936214 -0.20958449 -0.7205998 -0.41790214 -439.3326 0 127600 -439.3326 -439.3326 -0.25461861 -0.27791958 -0.18524806 -0.30068821 -439.3326 0 127700 -439.3326 -439.3326 -0.069200087 0.0047411904 -0.10907258 -0.10326887 -439.3326 0 127800 -439.3326 -439.3326 0.0025650013 -0.15763643 0.01440284 0.15092859 -439.3326 0 127900 -439.3326 -439.3326 -0.00028053424 -1.7012478e-05 -0.004639983 0.0038153927 -439.3326 0 128000 -439.3326 -439.3326 1.5616054e-05 0.00010628472 -0.00028185644 0.00022241988 -439.3326 0 128080 -439.3326 -439.3326 5.3352335e-06 1.5979689e-06 4.3017059e-05 -2.8609327e-05 -439.3326 0 Loop time of 0.295637 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 = -439.332580594 -439.332599155 -439.332599155 Force two-norm initial, final = 0.100125 6.50901e-08 Force max component initial, final = 0.0867414 5.28964e-08 Final line search alpha, max atom move = 1 5.28964e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24955 | 0.24955 | 0.24955 | 0.0 | 84.41 Neigh | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.48 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 3.48 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.19 Other | | 0.03372 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 73.7759 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 : 128080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128080 -439.33569 -439.33569 -31.126083 4.99341 -64.930769 -33.440889 -439.33569 0 128100 -439.33571 -439.33571 10.957775 5.9261006 11.594831 15.352392 -439.33571 0 128200 -439.33571 -439.33571 -0.090870148 -0.079078 -0.048268725 -0.14526372 -439.33571 0 128300 -439.33571 -439.33571 0.10647236 0.020669728 0.12853016 0.17021719 -439.33571 0 128400 -439.33571 -439.33571 0.10060718 -0.048476377 0.23643062 0.1138673 -439.33571 0 128500 -439.33571 -439.33571 0.0035018247 0.033030386 0.024562347 -0.04708726 -439.33571 0 128600 -439.33571 -439.33571 -0.0063607012 -0.0097859449 -0.02161636 0.012320201 -439.33571 0 128700 -439.33571 -439.33571 0.0051069571 0.016887007 0.0057058758 -0.007272012 -439.33571 0 128716 -439.33571 -439.33571 0.024062536 0.032946751 0.034615197 0.0046256612 -439.33571 0 Loop time of 0.312055 on 1 procs for 636 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 = -439.335694319 -439.335709649 -439.335709649 Force two-norm initial, final = 0.0910321 6.91624e-05 Force max component initial, final = 0.0798386 4.25642e-05 Final line search alpha, max atom move = 1 4.25642e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26178 | 0.26178 | 0.26178 | 0.0 | 83.89 Neigh | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.58 Comm | 0.010829 | 0.010829 | 0.010829 | 0.0 | 3.47 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.20 Other | | 0.0369 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 128716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128716 -439.33831 -439.33831 -26.323885 9.0210764 -59.396464 -28.596268 -439.33831 0 128800 -439.33832 -439.33832 -0.098458194 -0.13981161 -0.2644703 0.10890732 -439.33832 0 128900 -439.33832 -439.33832 -0.05599153 -0.16306737 -0.24707786 0.24217065 -439.33832 0 129000 -439.33832 -439.33832 -0.098795054 -0.17245427 -0.064563122 -0.059367768 -439.33832 0 129100 -439.33832 -439.33832 -0.0014057819 -0.0012828314 0.00013790796 -0.0030724224 -439.33832 0 129200 -439.33832 -439.33832 7.1978904e-06 -7.731358e-06 2.0590066e-06 2.7266023e-05 -439.33832 0 129300 -439.33832 -439.33832 1.3158916e-07 1.7446556e-07 9.1691058e-08 1.2861087e-07 -439.33832 0 129400 -439.33832 -439.33832 -3.9547056e-09 -8.6082891e-09 7.5757002e-09 -1.0831528e-08 -439.33832 0 129447 -439.33832 -439.33832 1.0391108e-09 7.849386e-10 2.2870063e-09 4.5387647e-11 -439.33832 0 Loop time of 0.302288 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 = -439.338310646 -439.338323167 -439.338323167 Force two-norm initial, final = 0.0826932 4.44503e-12 Force max component initial, final = 0.0730324 2.81214e-12 Final line search alpha, max atom move = 1 2.81214e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25553 | 0.25553 | 0.25553 | 0.0 | 84.53 Neigh | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.57 Comm | 0.010336 | 0.010336 | 0.010336 | 0.0 | 3.42 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.04 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.19 Other | | 0.03402 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 129447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129447 -439.34043 -439.34043 -21.432478 13.174606 -53.944681 -23.527359 -439.34043 0 129500 -439.34044 -439.34044 0.27662904 -0.07645836 0.29865975 0.60768572 -439.34044 0 129600 -439.34044 -439.34044 0.60241089 0.69021166 0.58233319 0.53468781 -439.34044 0 129700 -439.34044 -439.34044 0.052504267 -0.0043069301 0.011471901 0.15034783 -439.34044 0 129800 -439.34044 -439.34044 0.18516786 0.58288319 -0.062154761 0.034775151 -439.34044 0 129900 -439.34044 -439.34044 0.0058942912 -0.025473435 0.0065021351 0.036654174 -439.34044 0 130000 -439.34044 -439.34044 2.6686537e-05 0.00012532042 0.00019255921 -0.00023782002 -439.34044 0 130100 -439.34044 -439.34044 -0.00024260305 -0.00018243449 -0.00027817415 -0.00026720051 -439.34044 0 130200 -439.34044 -439.34044 -3.7749546e-08 3.6288463e-06 -2.9262155e-06 -8.1587944e-07 -439.34044 0 130233 -439.34044 -439.34044 -8.1247338e-08 -1.398546e-07 1.4039013e-08 -1.1792642e-07 -439.34044 0 Loop time of 0.318661 on 1 procs for 786 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 = -439.340433838 -439.340443781 -439.340443781 Force two-norm initial, final = 0.0748878 2.26292e-10 Force max component initial, final = 0.0663281 1.7195e-10 Final line search alpha, max atom move = 1 1.7195e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27011 | 0.27011 | 0.27011 | 0.0 | 84.76 Neigh | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.41 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 3.43 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.19 Other | | 0.03556 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 130233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130233 -439.34207 -439.34207 -16.865978 17.251587 -49.486072 -18.363449 -439.34207 0 130300 -439.34208 -439.34208 -0.075594075 -0.32534051 0.092995168 0.0055631206 -439.34208 0 130400 -439.34208 -439.34208 0.048755807 0.08156622 -0.040797244 0.10549844 -439.34208 0 130500 -439.34208 -439.34208 0.010765635 0.011682869 0.015015857 0.005598177 -439.34208 0 130600 -439.34208 -439.34208 0.00079028963 0.00078889341 0.00070952381 0.00087245166 -439.34208 0 130659 -439.34208 -439.34208 1.6524509e-06 -9.6392752e-06 1.8862141e-05 -4.265513e-06 -439.34208 0 Loop time of 0.172662 on 1 procs for 426 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 = -439.342070536 -439.342078239 -439.342078239 Force two-norm initial, final = 0.0688495 3.67543e-08 Force max component initial, final = 0.0608452 2.31926e-08 Final line search alpha, max atom move = 1 2.31926e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14433 | 0.14433 | 0.14433 | 0.0 | 83.59 Neigh | 0.003108 | 0.003108 | 0.003108 | 0.0 | 1.80 Comm | 0.0060508 | 0.0060508 | 0.0060508 | 0.0 | 3.50 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.18 Other | | 0.01881 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 130659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130659 -439.34322 -439.34322 -10.968587 24.334059 -45.123454 -12.116366 -439.34322 0 130700 -439.34323 -439.34323 0.75519701 -0.2019463 1.3582392 1.1092981 -439.34323 0 130800 -439.34323 -439.34323 0.19896621 -0.19795698 0.3575491 0.43730651 -439.34323 0 130900 -439.34323 -439.34323 0.13725105 0.36091525 -0.0072710478 0.058108951 -439.34323 0 131000 -439.34323 -439.34323 0.13780669 0.11882893 0.28352933 0.011061795 -439.34323 0 131100 -439.34323 -439.34323 0.0003156513 -0.012644896 -0.072802003 0.086393854 -439.34323 0 131200 -439.34323 -439.34323 -0.0026291042 -0.026363275 -0.0087131156 0.027189078 -439.34323 0 131300 -439.34323 -439.34323 0.0079273802 0.0065173057 -0.025332649 0.042597484 -439.34323 0 131400 -439.34323 -439.34323 -0.0020755495 -0.015649952 -0.0019858591 0.011409162 -439.34323 0 131500 -439.34323 -439.34323 0.00017655708 0.0001648524 0.00018606452 0.00017875431 -439.34323 0 131600 -439.34323 -439.34323 7.3709397e-08 5.5873896e-06 -4.0447176e-06 -1.3215438e-06 -439.34323 0 131700 -439.34323 -439.34323 1.2251517e-08 8.186736e-08 1.1096708e-08 -5.6209518e-08 -439.34323 0 131765 -439.34323 -439.34323 -3.3766005e-09 -8.8122867e-09 -2.1956047e-09 8.7808983e-10 -439.34323 0 Loop time of 0.435756 on 1 procs for 1106 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 = -439.343219748 -439.343225767 -439.343225767 Force two-norm initial, final = 0.0651801 1.24645e-11 Force max component initial, final = 0.0554807 1.08344e-11 Final line search alpha, max atom move = 1 1.08344e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36962 | 0.36962 | 0.36962 | 0.0 | 84.82 Neigh | 0.0017488 | 0.0017488 | 0.0017488 | 0.0 | 0.40 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 3.44 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.04 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.18 Other | | 0.04844 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8550 Ave neighs/atom = 73.7069 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 : 131765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131765 -439.34386 -439.34386 -3.1451321 34.317327 -40.827057 -2.9256668 -439.34386 0 131800 -439.34387 -439.34387 -0.083842349 -0.27264908 -0.021775679 0.042897714 -439.34387 0 131900 -439.34387 -439.34387 0.27148652 0.24809278 -0.0061461924 0.57251299 -439.34387 0 132000 -439.34387 -439.34387 0.10274251 -0.012310152 0.1850074 0.1355303 -439.34387 0 132100 -439.34387 -439.34387 0.14514829 0.22042753 0.15260949 0.062407841 -439.34387 0 132200 -439.34387 -439.34387 -0.0014943895 0.032513942 0.048120552 -0.085117663 -439.34387 0 132300 -439.34387 -439.34387 -0.00021361644 -0.0013663922 -0.00085763174 0.0015831746 -439.34387 0 132400 -439.34387 -439.34387 -1.8495984e-06 -1.4944773e-06 -1.4197822e-06 -2.6345358e-06 -439.34387 0 132500 -439.34387 -439.34387 -4.9579821e-07 -5.7664131e-07 -3.6364601e-07 -5.471073e-07 -439.34387 0 132600 -439.34387 -439.34387 5.7459529e-10 -1.5865677e-09 2.0117394e-09 1.2986142e-09 -439.34387 0 132700 -439.34387 -439.34387 -1.9911694e-09 -2.65745e-09 -2.0149736e-09 -1.3010845e-09 -439.34387 0 132710 -439.34387 -439.34387 -1.8171657e-09 4.7734295e-10 -3.6128066e-09 -2.3160335e-09 -439.34387 0 Loop time of 0.376323 on 1 procs for 945 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 = -439.343862372 -439.343868128 -439.343868128 Force two-norm initial, final = 0.0660189 5.53707e-12 Force max component initial, final = 0.0501978 4.44224e-12 Final line search alpha, max atom move = 1 4.44224e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31979 | 0.31979 | 0.31979 | 0.0 | 84.98 Neigh | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.13 Comm | 0.013162 | 0.013162 | 0.013162 | 0.0 | 3.50 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.19 Other | | 0.04204 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 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 : 132710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132710 -439.34397 -439.34397 5.6906981 45.171568 -36.506429 8.4069547 -439.34397 0 132800 -439.34397 -439.34397 -0.38918824 -0.49149458 -0.58028825 -0.09578191 -439.34397 0 132900 -439.34397 -439.34397 -0.044911677 -0.099391699 -0.077836029 0.042492698 -439.34397 0 133000 -439.34397 -439.34397 -0.006439737 -0.020693899 -0.041259463 0.04263415 -439.34397 0 133100 -439.34397 -439.34397 0.12690984 0.21784151 0.10857491 0.054313103 -439.34397 0 133200 -439.34397 -439.34397 -6.5868548e-05 0.00062627517 -0.0011506913 0.00032681044 -439.34397 0 133300 -439.34397 -439.34397 -3.4357327e-06 -4.1868694e-06 -1.0014289e-05 3.8939605e-06 -439.34397 0 133400 -439.34397 -439.34397 1.9299508e-08 1.4925451e-08 2.1874551e-08 2.1098523e-08 -439.34397 0 133500 -439.34397 -439.34397 5.8735784e-09 4.5883259e-09 8.2872171e-09 4.7451923e-09 -439.34397 0 133546 -439.34397 -439.34397 -2.0866923e-09 -1.2856964e-09 -1.1255826e-09 -3.8487979e-09 -439.34397 0 Loop time of 0.337258 on 1 procs for 836 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 = -439.343966365 -439.343974663 -439.343974663 Force two-norm initial, final = 0.0726782 5.28105e-12 Force max component initial, final = 0.0555393 4.73218e-12 Final line search alpha, max atom move = 1 4.73218e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28506 | 0.28506 | 0.28506 | 0.0 | 84.52 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.52 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 3.56 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.19 Other | | 0.03764 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2525 ave 2525 max 2525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 8 Dangerous builds = 5 All done Total wall time: 0:01:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.078 4.078 4.078 Created orthogonal box = (0 0 0) to (4.99451 2.88358 136.557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65935 5.76716 7.0633 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -438.15413 -438.15413 4035.266 73.882159 73.882159 11958.034 -438.15413 0 100 -438.96347 -438.96347 -40.755391 -72.128353 -72.309938 22.172118 -438.96347 0 200 -438.97095 -438.97095 -17.856303 -40.702716 -33.48578 20.619587 -438.97095 0 300 -438.97947 -438.97947 -10.814278 -188.06972 -79.991143 235.61803 -438.97947 0 400 -438.98041 -438.98041 -14.725095 -21.546165 -14.486479 -8.14264 -438.98041 0 500 -438.98057 -438.98057 -9.3540411 -16.261751 -9.0102442 -2.7901282 -438.98057 0 600 -438.98064 -438.98064 -3.2272418 11.577188 -6.3266573 -14.932256 -438.98064 0 700 -438.98068 -438.98068 -8.4671579 -9.1975814 -1.7461222 -14.45777 -438.98068 0 800 -438.98074 -438.98074 -0.23159393 8.6568683 -7.4171337 -1.9345163 -438.98074 0 900 -438.98075 -438.98075 -3.7070859 -5.0288341 -5.4709185 -0.62150509 -438.98075 0 1000 -438.98077 -438.98077 0.44477787 2.6241815 0.73944315 -2.029291 -438.98077 0 1100 -438.98079 -438.98079 -3.796921 3.4560861 -8.801566 -6.0452829 -438.98079 0 1200 -438.98093 -438.98093 2.4488416 7.240432 16.594295 -16.488202 -438.98093 0 1300 -439.25816 -439.25816 706.49072 825.498 569.35116 724.62301 -439.25816 0 1400 -439.37613 -439.37613 -1267.6722 -2033.3273 -1337.8642 -431.82515 -439.37613 0 1500 -439.40776 -439.40776 189.19791 263.99636 268.58415 35.013219 -439.40776 0 1600 -439.4203 -439.4203 -66.518224 -126.67317 -115.03666 42.155164 -439.4203 0 1700 -439.44745 -439.44745 48.982108 43.121879 57.991109 45.833335 -439.44745 0 1800 -439.45481 -439.45481 290.82417 96.506634 81.096873 694.869 -439.45481 0 1900 -439.4614 -439.4614 -57.542413 -63.574754 -102.00109 -7.0513935 -439.4614 0 2000 -439.4677 -439.4677 -114.86285 -113.61544 -72.01989 -158.95322 -439.4677 0 2100 -439.47268 -439.47268 -100.81569 -121.29914 -111.18422 -69.963718 -439.47268 0 2200 -439.47485 -439.47485 113.37358 108.57957 236.95367 -5.4125051 -439.47485 0 2300 -439.47607 -439.47607 -24.335563 -25.971068 -22.262137 -24.773483 -439.47607 0 2400 -439.47793 -439.47793 -81.729498 -123.00419 -14.639788 -107.54451 -439.47793 0 2500 -439.47823 -439.47823 -68.145936 -72.629797 -59.961709 -71.846301 -439.47823 0 2600 -439.47944 -439.47944 5.169976 8.549177 7.499285 -0.53853402 -439.47944 0 2700 -439.47997 -439.47997 -32.576564 0.91547754 -14.605122 -84.040047 -439.47997 0 2800 -439.48041 -439.48041 2.2199884 4.012501 4.1060931 -1.4586288 -439.48041 0 2900 -439.48055 -439.48055 -14.597385 19.04463 -31.602353 -31.234432 -439.48055 0 3000 -439.4807 -439.4807 -14.534267 -26.223665 -23.624517 6.2453824 -439.4807 0 3100 -439.48089 -439.48089 10.115429 15.785683 1.5527548 13.00785 -439.48089 0 3200 -439.4811 -439.4811 13.32459 7.6429412 24.136525 8.1943026 -439.4811 0 3300 -439.48141 -439.48141 4.3809659 -12.877258 -1.3440736 27.364229 -439.48141 0 3400 -439.48301 -439.48301 -1.4861023 -0.13395767 -1.7706595 -2.5536898 -439.48301 0 3500 -439.48303 -439.48303 -18.366582 -65.129642 -20.568756 30.598651 -439.48303 0 3600 -439.48305 -439.48305 -2.2301216 -2.6253541 -1.1695088 -2.8955018 -439.48305 0 3700 -439.48305 -439.48305 2.7860042 2.2956146 2.6107005 3.4516976 -439.48305 0 3800 -439.48306 -439.48306 0.84042369 3.0816953 -1.4692083 0.90878409 -439.48306 0 3900 -439.48306 -439.48306 -6.8333993 -6.3760037 -4.8533885 -9.2708057 -439.48306 0 4000 -439.48306 -439.48306 0.88949741 -1.0873756 -1.0703258 4.8261936 -439.48306 0 4100 -439.48306 -439.48306 0.93518826 0.98265914 1.6346009 0.18830477 -439.48306 0 4200 -439.48306 -439.48306 0.1582931 0.0094293359 0.43921731 0.026232655 -439.48306 0 4300 -439.48306 -439.48306 0.08694496 0.20907362 0.093199897 -0.041438634 -439.48306 0 4400 -439.48306 -439.48306 0.027492329 0.013160669 0.038789875 0.030526444 -439.48306 0 4500 -439.48306 -439.48306 0.051365114 0.23384901 -0.18834502 0.10859135 -439.48306 0 4600 -439.48306 -439.48306 -0.052931358 -0.062219755 -0.047833341 -0.048740979 -439.48306 0 4700 -439.48306 -439.48306 -0.2433829 -0.32668167 -0.22200596 -0.18146108 -439.48306 0 4800 -439.48306 -439.48306 -0.063988982 -0.05524285 -0.094999355 -0.041724741 -439.48306 0 4805 -439.48306 -439.48306 0.04687966 0.053652578 0.022486038 0.064500364 -439.48306 0 Loop time of 2.24745 on 1 procs for 4805 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 = -438.154127035 -439.48306081 -439.48306081 Force two-norm initial, final = 15.7561 0.000107718 Force max component initial, final = 14.6788 7.91285e-05 Final line search alpha, max atom move = 1 7.91285e-05 Iterations, force evaluations = 4805 9606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3923 | 1.3923 | 1.3923 | 0.0 | 61.95 Neigh | 0.50875 | 0.50875 | 0.50875 | 0.0 | 22.64 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 5.28 Output | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2268 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 2735 Dangerous builds = 1920 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 : 4805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4805 -438.33381 -438.33381 3847.1945 2439.5758 -1533.5004 10635.508 -438.33381 0 4900 -438.93477 -438.93477 -129.19734 -110.65914 -112.68687 -164.24601 -438.93477 0 5000 -438.93829 -438.93829 20.281763 -5.1998051 -17.737505 83.782598 -438.93829 0 5100 -438.93996 -438.93996 -21.6189 41.639899 -17.683112 -88.813488 -438.93996 0 5200 -439.00398 -439.00398 -2066.2982 -1533.3288 -2550.7622 -2114.8035 -439.00398 0 5300 -439.25511 -439.25511 262.7903 824.23644 631.29849 -667.16402 -439.25511 0 5400 -439.30976 -439.30976 -381.54816 -72.191303 -75.107825 -997.34535 -439.30976 0 5500 -439.32834 -439.32834 -542.81123 -107.10216 -1403.6763 -117.65518 -439.32834 0 5600 -439.35494 -439.35494 245.71047 351.84359 304.73672 80.551085 -439.35494 0 5700 -439.36424 -439.36424 -49.984865 -68.895864 -76.177632 -4.8811002 -439.36424 0 5800 -439.37102 -439.37102 183.30059 153.24731 206.76248 189.89199 -439.37102 0 5900 -439.37456 -439.37456 -140.66398 -41.925401 -212.99552 -167.07101 -439.37456 0 6000 -439.37982 -439.37982 89.744753 157.79303 -110.83645 222.27768 -439.37982 0 6100 -439.39452 -439.39452 -103.0028 -109.18502 -149.31722 -50.506162 -439.39452 0 6200 -439.39548 -439.39548 30.205572 88.771643 28.209884 -26.364812 -439.39548 0 6300 -439.39608 -439.39608 40.79398 42.868908 -3.8971426 83.410175 -439.39608 0 6400 -439.39844 -439.39844 71.663695 68.086892 74.383765 72.520427 -439.39844 0 6500 -439.40161 -439.40161 -39.093625 -27.214439 -19.110023 -70.956412 -439.40161 0 6600 -439.40169 -439.40169 6.0609036 6.7910199 10.958499 0.43319225 -439.40169 0 6700 -439.40189 -439.40189 -1.3114743 -1.583424 -2.2350893 -0.11590965 -439.40189 0 6800 -439.4019 -439.4019 7.2156821 6.5490324 4.0191046 11.078909 -439.4019 0 6900 -439.40191 -439.40191 26.893653 22.682865 33.0907 24.907394 -439.40191 0 7000 -439.40193 -439.40193 2.9947315 -4.8594359 6.1124817 7.7311487 -439.40193 0 7100 -439.40193 -439.40193 0.22748901 -6.7209073 25.628392 -18.225017 -439.40193 0 7200 -439.40196 -439.40196 1.5344899 7.2962537 7.8925512 -10.585335 -439.40196 0 7300 -439.40196 -439.40196 -0.026594458 -0.051437698 -0.080835622 0.052489944 -439.40196 0 7400 -439.40196 -439.40196 -0.18453722 -0.26851516 -0.15938727 -0.12570924 -439.40196 0 7500 -439.40196 -439.40196 -0.25966573 -0.33695346 -0.13897468 -0.30306906 -439.40196 0 7600 -439.40196 -439.40196 -0.032303066 0.049138283 -0.019513351 -0.12653413 -439.40196 0 7700 -439.40196 -439.40196 0.093868888 0.045230652 -0.068834128 0.30521014 -439.40196 0 7800 -439.40196 -439.40196 0.028143838 0.044241455 -0.024704941 0.064895 -439.40196 0 7900 -439.40196 -439.40196 0.01293628 0.0095132334 0.0097124825 0.019583124 -439.40196 0 8000 -439.40196 -439.40196 1.2053217e-05 0.0011217534 -0.0019303996 0.00084480585 -439.40196 0 8100 -439.40196 -439.40196 -0.0071399475 -0.0065991604 -0.0081959391 -0.006624743 -439.40196 0 8137 -439.40196 -439.40196 -2.8781247e-05 0.00022543276 -0.00091795721 0.00060618071 -439.40196 0 Loop time of 1.78337 on 1 procs for 3332 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 = -438.333805331 -439.401961526 -439.401961526 Force two-norm initial, final = 14.35 1.45224e-06 Force max component initial, final = 13.0613 1.13159e-06 Final line search alpha, max atom move = 1 1.13159e-06 Iterations, force evaluations = 3332 6662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 63.47 Neigh | 0.40533 | 0.40533 | 0.40533 | 0.0 | 22.73 Comm | 0.084529 | 0.084529 | 0.084529 | 0.0 | 4.74 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.161 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 1866 Dangerous builds = 1307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8137 -438.87944 -438.87944 3156.3048 -25.761985 4355.5465 5139.1299 -438.87944 0 8200 -439.00663 -439.00663 358.17018 311.78333 260.62486 502.10235 -439.00663 0 8300 -439.01276 -439.01276 -207.52388 -238.35516 -337.51065 -46.70585 -439.01276 0 8400 -439.01322 -439.01322 -2.5391263 1.2910066 0.23123452 -9.1396199 -439.01322 0 8500 -439.01326 -439.01326 -1.048402 -0.48718092 -0.76626312 -1.891762 -439.01326 0 8600 -439.01328 -439.01328 -3.7887265 -13.356072 1.2965389 0.69335313 -439.01328 0 8700 -439.01329 -439.01329 -0.31770046 -0.024623638 -0.90763346 -0.020844287 -439.01329 0 8800 -439.0133 -439.0133 0.12930469 -0.14441869 -0.3014479 0.83378066 -439.0133 0 8900 -439.0133 -439.0133 -0.011937896 0.00021573112 -0.041618934 0.0055895142 -439.0133 0 9000 -439.0133 -439.0133 -3.4609449e-05 -5.6726351e-05 -3.0547257e-05 -1.6554738e-05 -439.0133 0 9100 -439.0133 -439.0133 -8.4372737e-05 -9.5994607e-05 -4.9928159e-05 -0.00010719544 -439.0133 0 9200 -439.0133 -439.0133 1.8894928e-06 5.4272294e-06 2.5587317e-06 -2.3174826e-06 -439.0133 0 9300 -439.0133 -439.0133 -2.3186613e-09 7.4399424e-09 -2.4945328e-08 1.0549402e-08 -439.0133 0 9359 -439.0133 -439.0133 1.4490626e-08 -2.5386475e-08 2.1369968e-08 4.7488384e-08 -439.0133 0 Loop time of 0.565104 on 1 procs for 1222 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 = -438.879436974 -439.013295902 -439.013295902 Force two-norm initial, final = 8.39152 8.57818e-11 Force max component initial, final = 6.31593 5.84316e-11 Final line search alpha, max atom move = 1 5.84316e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40272 | 0.40272 | 0.40272 | 0.0 | 71.26 Neigh | 0.078265 | 0.078265 | 0.078265 | 0.0 | 13.85 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 4.34 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.04 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.16 Other | | 0.05847 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 353 Dangerous builds = 236 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9359 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9359 -439.01284 -439.01284 1.5069981 -1.7068131 0.018838732 6.2089687 -439.01284 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 9359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9359 -439.01284 -439.01284 1.5069981 -1.7068131 0.018838732 6.2089687 -439.01284 0 9400 -439.01285 -439.01285 -0.31666552 -0.63163621 -0.59389418 0.27553383 -439.01285 0 9500 -439.01285 -439.01285 -0.6046927 0.30858234 -0.94500577 -1.1776547 -439.01285 0 9600 -439.01285 -439.01285 0.18356457 0.12468816 0.26354332 0.16246223 -439.01285 0 9700 -439.01285 -439.01285 0.23436989 0.5675383 0.0027227458 0.13284862 -439.01285 0 9800 -439.01285 -439.01285 -0.02093446 0.43187025 -0.087564388 -0.40710924 -439.01285 0 9900 -439.01285 -439.01285 9.4431336e-05 -0.00029994036 0.00042539763 0.00015783673 -439.01285 0 9924 -439.01285 -439.01285 0.00021329674 0.00030510878 7.4355719e-05 0.00026042573 -439.01285 0 Loop time of 0.245317 on 1 procs for 565 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 = -439.012842798 -439.012854827 -439.012854827 Force two-norm initial, final = 0.010802 5.03304e-07 Force max component initial, final = 0.00765009 3.75927e-07 Final line search alpha, max atom move = 1 3.75927e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19897 | 0.19897 | 0.19897 | 0.0 | 81.11 Neigh | 0.00577 | 0.00577 | 0.00577 | 0.0 | 2.35 Comm | 0.009578 | 0.009578 | 0.009578 | 0.0 | 3.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.06 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.19 Other | | 0.03038 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -439.01267 -439.01267 0.47005475 -1.8814984 -1.7492602 5.0409229 -439.01267 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 9924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -439.01267 -439.01267 0.47005475 -1.8814984 -1.7492602 5.0409229 -439.01267 0 10000 -439.01269 -439.01269 -0.23868434 0.35469894 -0.41689409 -0.65385787 -439.01269 0 10100 -439.01269 -439.01269 0.17217952 1.5782943 -0.20937687 -0.85237884 -439.01269 0 10200 -439.01269 -439.01269 -0.041672449 -0.017048312 -0.10646805 -0.001500987 -439.01269 0 10300 -439.01269 -439.01269 -0.045689256 -0.036425551 -0.056091606 -0.044550609 -439.01269 0 10400 -439.01269 -439.01269 -0.0097648225 -0.012167333 -0.0077102773 -0.0094168575 -439.01269 0 10500 -439.01269 -439.01269 -0.00037213776 6.1139549e-05 -0.00062024866 -0.00055730416 -439.01269 0 10600 -439.01269 -439.01269 -5.1815308e-05 4.750013e-05 0.00017533055 -0.0003782766 -439.01269 0 10700 -439.01269 -439.01269 -4.9172155e-07 -5.3186789e-07 -7.4235959e-08 -8.6906081e-07 -439.01269 0 10800 -439.01269 -439.01269 -2.2487021e-08 -2.0169261e-08 -1.5137077e-08 -3.2154726e-08 -439.01269 0 10900 -439.01269 -439.01269 -5.5671511e-09 -7.3856933e-09 -6.9926707e-09 -2.3230893e-09 -439.01269 0 10937 -439.01269 -439.01269 -4.5269581e-09 -4.201282e-09 -2.586581e-09 -6.7930114e-09 -439.01269 0 Loop time of 0.457106 on 1 procs for 1013 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 = -439.012674349 -439.012686329 -439.012686329 Force two-norm initial, final = 0.0101129 1.07488e-11 Force max component initial, final = 0.00621095 8.36967e-12 Final line search alpha, max atom move = 1 8.36967e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3753 | 0.3753 | 0.3753 | 0.0 | 82.10 Neigh | 0.0057681 | 0.0057681 | 0.0057681 | 0.0 | 1.26 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 3.42 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.04 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.19 Other | | 0.05934 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10937 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10937 -439.01278 -439.01278 -0.56711156 -2.0565316 -3.515463 3.8706599 -439.01278 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 10937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10937 -439.01278 -439.01278 -0.56711156 -2.0565316 -3.515463 3.8706599 -439.01278 0 11000 -439.01279 -439.01279 -1.1708763 -1.3750646 1.1376939 -3.2752584 -439.01279 0 11100 -439.01279 -439.01279 -0.36073389 -0.98468448 -0.5422526 0.44473541 -439.01279 0 11200 -439.01279 -439.01279 -0.3223211 -0.41941345 -0.46466151 -0.082888343 -439.01279 0 11300 -439.01279 -439.01279 -0.077519385 -0.18040546 0.072682908 -0.12483561 -439.01279 0 11400 -439.01279 -439.01279 1.0494613 0.79562738 1.2607927 1.0919638 -439.01279 0 11500 -439.01279 -439.01279 0.023544518 0.050345951 -0.016285975 0.036573577 -439.01279 0 11528 -439.01279 -439.01279 0.013064621 0.052474317 -0.0019921497 -0.011288303 -439.01279 0 Loop time of 0.247354 on 1 procs for 591 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 = -439.012778217 -439.01279016 -439.01279016 Force two-norm initial, final = 0.0100919 7.21754e-05 Force max component initial, final = 0.00476907 6.46541e-05 Final line search alpha, max atom move = 1 6.46541e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20241 | 0.20241 | 0.20241 | 0.0 | 81.83 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 1.69 Comm | 0.0093002 | 0.0093002 | 0.0093002 | 0.0 | 3.76 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.20 Other | | 0.03085 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11528 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11528 -439.0127 -439.0127 0.13412026 0.80768019 1.6624344 -2.0677538 -439.0127 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 11528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11528 -439.0127 -439.0127 0.13412026 0.80768019 1.6624344 -2.0677538 -439.0127 0 11600 -439.0127 -439.0127 -0.039943409 -0.035022554 0.21320499 -0.29801267 -439.0127 0 11700 -439.0127 -439.0127 0.10666168 0.26916892 -0.052446432 0.10326255 -439.0127 0 11800 -439.0127 -439.0127 -0.13226795 -0.24421328 0.076832824 -0.2294234 -439.0127 0 11823 -439.0127 -439.0127 0.068275573 0.072542821 0.043930332 0.088353565 -439.0127 0 Loop time of 0.111857 on 1 procs for 295 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 = -439.012701173 -439.012704213 -439.012704213 Force two-norm initial, final = 0.00502593 0.000187552 Force max component initial, final = 0.0025477 0.000108862 Final line search alpha, max atom move = 1 0.000108862 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092987 | 0.092987 | 0.092987 | 0.0 | 83.13 Neigh | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.76 Comm | 0.0042031 | 0.0042031 | 0.0042031 | 0.0 | 3.76 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.05 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.21 Other | | 0.01353 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11823 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11823 -439.01268 -439.01268 -0.066529976 0.78732906 1.270677 -2.257596 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 11823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11823 -439.01268 -439.01268 -0.066529976 0.78732906 1.270677 -2.257596 -439.01268 0 11900 -439.01269 -439.01269 0.25435638 -0.14488156 0.47605551 0.43189519 -439.01269 0 12000 -439.01269 -439.01269 -0.17943462 -0.17046039 0.0029342303 -0.3707777 -439.01269 0 12100 -439.01269 -439.01269 -0.059678625 -0.1041065 0.018218703 -0.093148078 -439.01269 0 12200 -439.01269 -439.01269 0.010601208 -0.27610228 0.27118765 0.036718247 -439.01269 0 12300 -439.01269 -439.01269 0.03003654 0.053080155 0.022865164 0.0141643 -439.01269 0 12400 -439.01269 -439.01269 0.029290967 0.028778264 0.033185469 0.025909166 -439.01269 0 12500 -439.01269 -439.01269 0.037656556 0.067121311 0.038817174 0.0070311823 -439.01269 0 12600 -439.01269 -439.01269 0.0003882711 0.0064280417 -0.00041894293 -0.0048442854 -439.01269 0 12700 -439.01269 -439.01269 0.00090383957 0.00065403467 0.00086089921 0.0011965848 -439.01269 0 12781 -439.01269 -439.01269 5.6653865e-05 3.639512e-05 0.00014557575 -1.2009276e-05 -439.01269 0 Loop time of 0.355583 on 1 procs for 958 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 = -439.012683364 -439.012686329 -439.012686329 Force two-norm initial, final = 0.00496543 1.92142e-07 Force max component initial, final = 0.00278161 1.79365e-07 Final line search alpha, max atom move = 1 1.79365e-07 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29616 | 0.29616 | 0.29616 | 0.0 | 83.29 Neigh | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.36 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 3.77 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.04 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.20 Other | | 0.04389 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12781 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12781 -439.01273 -439.01273 -0.39493897 0.67000436 0.78428833 -2.6391096 -439.01273 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 12781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12781 -439.01273 -439.01273 -0.39493897 0.67000436 0.78428833 -2.6391096 -439.01273 0 12800 -439.01274 -439.01274 -1.3214854 -1.2279167 -1.140729 -1.5958104 -439.01274 0 12900 -439.01274 -439.01274 0.21178975 0.23327593 0.22068102 0.18141228 -439.01274 0 13000 -439.01274 -439.01274 0.0055142488 0.13354703 -0.13171008 0.014705797 -439.01274 0 13100 -439.01274 -439.01274 -0.0017127935 -0.0031171748 -0.0076420855 0.0056208799 -439.01274 0 13200 -439.01274 -439.01274 4.9060911e-05 -3.5503618e-05 0.00045438631 -0.00027169996 -439.01274 0 13300 -439.01274 -439.01274 -4.290303e-06 -1.0080655e-05 5.1334557e-07 -3.3035999e-06 -439.01274 0 13400 -439.01274 -439.01274 5.3801083e-10 3.6841057e-09 -3.1530247e-09 1.0829515e-09 -439.01274 0 13424 -439.01274 -439.01274 1.3704058e-08 1.53762e-08 8.6849981e-10 2.4867475e-08 -439.01274 0 Loop time of 0.235471 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 = -439.01273352 -439.01273652 -439.01273652 Force two-norm initial, final = 0.00506266 3.70244e-11 Force max component initial, final = 0.00325167 3.06395e-11 Final line search alpha, max atom move = 1 3.06395e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1952 | 0.1952 | 0.1952 | 0.0 | 82.90 Neigh | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 1.10 Comm | 0.0089207 | 0.0089207 | 0.0089207 | 0.0 | 3.79 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.05 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.19 Other | | 0.0282 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13424 -439.0127 -439.0127 0.15743875 -0.40274703 -0.41474967 1.2898129 -439.0127 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 13424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13424 -439.0127 -439.0127 0.15743875 -0.40274703 -0.41474967 1.2898129 -439.0127 0 13500 -439.0127 -439.0127 0.60423817 0.82095363 0.42870154 0.56305936 -439.0127 0 13600 -439.0127 -439.0127 -0.014700108 -0.029857766 0.073321785 -0.087564342 -439.0127 0 13700 -439.0127 -439.0127 -0.018211004 0.0020661546 -0.046215024 -0.010484144 -439.0127 0 13800 -439.0127 -439.0127 0.012661831 0.021382249 0.0040634824 0.012539763 -439.0127 0 13900 -439.0127 -439.0127 6.020644e-05 8.9640772e-05 9.3636338e-05 -2.6577888e-06 -439.0127 0 14000 -439.0127 -439.0127 1.9193266e-06 1.3881571e-06 2.3330694e-06 2.0367533e-06 -439.0127 0 14031 -439.0127 -439.0127 -4.3996957e-07 1.6677624e-07 -1.8443243e-06 3.5763935e-07 -439.0127 0 Loop time of 0.225624 on 1 procs for 607 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 = -439.012702163 -439.012702912 -439.012702912 Force two-norm initial, final = 0.00252791 2.47665e-09 Force max component initial, final = 0.00158919 2.27241e-09 Final line search alpha, max atom move = 1 2.27241e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18771 | 0.18771 | 0.18771 | 0.0 | 83.20 Neigh | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.42 Comm | 0.0085263 | 0.0085263 | 0.0085263 | 0.0 | 3.78 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.05 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.20 Other | | 0.0279 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14031 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14031 -439.01269 -439.01269 0.092664339 -0.4136526 -0.52512779 1.2167734 -439.01269 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 14031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14031 -439.01269 -439.01269 0.092664339 -0.4136526 -0.52512779 1.2167734 -439.01269 0 14100 -439.01269 -439.01269 -0.047098587 -0.20345417 0.027942679 0.034215736 -439.01269 0 14200 -439.01269 -439.01269 0.14031564 0.12382229 0.11725857 0.17986604 -439.01269 0 14274 -439.01269 -439.01269 0.09467757 0.1291096 0.072452513 0.082470598 -439.01269 0 Loop time of 0.0915158 on 1 procs for 243 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 = -439.012685581 -439.012686317 -439.012686317 Force two-norm initial, final = 0.00250697 0.000235711 Force max component initial, final = 0.0014992 0.000159077 Final line search alpha, max atom move = 1 0.000159077 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076213 | 0.076213 | 0.076213 | 0.0 | 83.28 Neigh | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.47 Comm | 0.0033364 | 0.0033364 | 0.0033364 | 0.0 | 3.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.22 Other | | 0.0113 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14274 -439.01269 -439.01269 0.12439654 -0.29360584 -0.56107196 1.2278674 -439.01269 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 14274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14274 -439.01269 -439.01269 0.12439654 -0.29360584 -0.56107196 1.2278674 -439.01269 0 14300 -439.01269 -439.01269 1.300509 3.5168766 -1.3033329 1.6879832 -439.01269 0 14400 -439.01269 -439.01269 0.071367148 0.10871388 0.017265787 0.088121774 -439.01269 0 14500 -439.01269 -439.01269 0.086950508 -0.013957468 0.19602305 0.078785936 -439.01269 0 14600 -439.01269 -439.01269 0.093922578 0.20292643 -0.011068526 0.089909828 -439.01269 0 14700 -439.01269 -439.01269 0.014491893 0.012568409 0.057604601 -0.026697332 -439.01269 0 14800 -439.01269 -439.01269 0.0028215807 0.011676707 0.0026028327 -0.005814798 -439.01269 0 14900 -439.01269 -439.01269 0.066000869 0.022981735 0.095858246 0.079162626 -439.01269 0 15000 -439.01269 -439.01269 0.0040521785 -0.023167051 0.041698282 -0.0063746952 -439.01269 0 15100 -439.01269 -439.01269 0.00023180653 0.0010508686 -0.0010079907 0.00065254166 -439.01269 0 15200 -439.01269 -439.01269 3.4198382e-05 9.6021725e-05 0.00022414187 -0.00021756844 -439.01269 0 15300 -439.01269 -439.01269 3.4695078e-06 -1.6077887e-05 1.2200554e-05 1.4285856e-05 -439.01269 0 15379 -439.01269 -439.01269 6.8577026e-07 7.3855664e-07 7.3288474e-07 5.8586939e-07 -439.01269 0 Loop time of 0.437456 on 1 procs for 1105 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 = -439.012686063 -439.012686767 -439.012686767 Force two-norm initial, final = 0.00251541 2.88419e-09 Force max component initial, final = 0.00151287 9.09982e-10 Final line search alpha, max atom move = 1 9.09982e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36403 | 0.36403 | 0.36403 | 0.0 | 83.21 Neigh | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.10 Comm | 0.016554 | 0.016554 | 0.016554 | 0.0 | 3.78 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.05 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.22 Other | | 0.05528 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15379 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15379 -439.01268 -439.01268 -0.023978476 0.19532762 0.3120475 -0.57931054 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 15379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15379 -439.01268 -439.01268 -0.023978476 0.19532762 0.3120475 -0.57931054 -439.01268 0 15400 -439.01268 -439.01268 0.83132988 1.2243983 0.32843367 0.9411577 -439.01268 0 15500 -439.01268 -439.01268 -0.36635349 -0.27658293 -0.46104255 -0.36143499 -439.01268 0 15600 -439.01268 -439.01268 0.00053882075 0.0082251471 0.0035852081 -0.010193893 -439.01268 0 15700 -439.01268 -439.01268 -8.5773842e-06 -5.5488658e-05 1.5795539e-05 1.3960966e-05 -439.01268 0 15800 -439.01268 -439.01268 -6.9471015e-07 -1.2715172e-06 8.2875322e-09 -8.2090075e-07 -439.01268 0 15900 -439.01268 -439.01268 2.6475459e-09 3.7022625e-09 3.1754512e-09 1.064924e-09 -439.01268 0 15911 -439.01268 -439.01268 -1.4682528e-08 9.4902983e-09 -6.1881511e-08 8.3436289e-09 -439.01268 0 Loop time of 0.200845 on 1 procs for 532 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.012684234 -439.012684421 -439.012684421 Force two-norm initial, final = 0.00124735 7.7973e-11 Force max component initial, final = 0.000713774 7.62447e-11 Final line search alpha, max atom move = 1 7.62447e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16762 | 0.16762 | 0.16762 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074999 | 0.0074999 | 0.0074999 | 0.0 | 3.73 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.21 Other | | 0.02522 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15911 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15911 -439.01269 -439.01269 -0.040162203 0.19260953 0.28447097 -0.59756711 -439.01269 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 15911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15911 -439.01269 -439.01269 -0.040162203 0.19260953 0.28447097 -0.59756711 -439.01269 0 16000 -439.01269 -439.01269 0.12729691 0.054004479 0.12405685 0.2038294 -439.01269 0 16100 -439.01269 -439.01269 0.056805798 0.045246748 0.038560733 0.086609913 -439.01269 0 16200 -439.01269 -439.01269 0.072307005 0.079286191 0.039931685 0.097703138 -439.01269 0 16300 -439.01269 -439.01269 0.073380336 0.06845189 0.077079886 0.074609233 -439.01269 0 16400 -439.01269 -439.01269 0.0030857434 -0.0087359455 -0.010729285 0.028722461 -439.01269 0 16500 -439.01269 -439.01269 0.036065437 0.03799282 0.034085312 0.03611818 -439.01269 0 16600 -439.01269 -439.01269 0.013364852 0.0078309966 0.015402794 0.016860765 -439.01269 0 16700 -439.01269 -439.01269 -0.00088321198 -0.00078983608 -0.001089361 -0.00077043889 -439.01269 0 16800 -439.01269 -439.01269 -0.00057941192 -0.00057145651 -0.00053210908 -0.00063467017 -439.01269 0 16900 -439.01269 -439.01269 -5.9856227e-06 -4.1496303e-05 3.8654926e-05 -1.5115491e-05 -439.01269 0 16969 -439.01269 -439.01269 -4.591521e-08 -1.3144536e-06 7.0818269e-07 4.6852526e-07 -439.01269 0 Loop time of 0.399978 on 1 procs for 1058 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 = -439.012686142 -439.012686329 -439.012686329 Force two-norm initial, final = 0.00124963 3.2698e-09 Force max component initial, final = 0.000736268 1.61955e-09 Final line search alpha, max atom move = 1 1.61955e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33421 | 0.33421 | 0.33421 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 3.77 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.22 Other | | 0.04964 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16969 -439.01268 -439.01268 0.017574357 -0.10054254 -0.14365615 0.29692176 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 16969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16969 -439.01268 -439.01268 0.017574357 -0.10054254 -0.14365615 0.29692176 -439.01268 0 17000 -439.01268 -439.01268 0.037168205 0.49308063 0.16551896 -0.54709498 -439.01268 0 17100 -439.01268 -439.01268 0.05624436 0.13166349 0.11771453 -0.080644942 -439.01268 0 17200 -439.01268 -439.01268 -0.00014215007 -0.00077139971 0.0012823185 -0.000937369 -439.01268 0 17300 -439.01268 -439.01268 -0.00021623346 -0.00027922988 -0.00049935682 0.00012988632 -439.01268 0 17400 -439.01268 -439.01268 -5.1443227e-07 -7.5933856e-07 -8.4234243e-07 5.8384181e-08 -439.01268 0 17500 -439.01268 -439.01268 3.8625676e-10 -6.2559254e-09 8.8699317e-09 -1.455236e-09 -439.01268 0 17600 -439.01268 -439.01268 1.0168217e-09 8.7142358e-10 1.3455111e-09 8.3353036e-10 -439.01268 0 17656 -439.01268 -439.01268 -1.1453622e-09 -1.9343972e-09 -1.9587223e-09 4.5703297e-10 -439.01268 0 Loop time of 0.250171 on 1 procs for 687 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 = -439.012684796 -439.012684843 -439.012684843 Force two-norm initial, final = 0.000624946 3.54661e-12 Force max component initial, final = 0.00036584 2.41336e-12 Final line search alpha, max atom move = 1 2.41336e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20941 | 0.20941 | 0.20941 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093484 | 0.0093484 | 0.0093484 | 0.0 | 3.74 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.05 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.19 Other | | 0.03081 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17656 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17656 -439.01268 -439.01268 0.013527048 -0.10122118 -0.15055393 0.29235626 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 17656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17656 -439.01268 -439.01268 0.013527048 -0.10122118 -0.15055393 0.29235626 -439.01268 0 17700 -439.01268 -439.01268 -0.044906605 0.00013482867 -0.096077538 -0.038777104 -439.01268 0 17800 -439.01268 -439.01268 -0.2448843 -0.29927869 -0.23995376 -0.19542045 -439.01268 0 17900 -439.01268 -439.01268 -0.033651799 -0.063821273 -0.05633711 0.019202985 -439.01268 0 18000 -439.01268 -439.01268 -0.011450273 -0.046066357 0.0046453292 0.0070702098 -439.01268 0 18100 -439.01268 -439.01268 -4.3534844e-05 -0.010863793 0.010812085 -7.8896878e-05 -439.01268 0 18200 -439.01268 -439.01268 0.00020204086 0.00016857375 0.00012029004 0.00031725879 -439.01268 0 18300 -439.01268 -439.01268 9.7283556e-09 1.1493609e-06 -2.1077416e-06 9.8756577e-07 -439.01268 0 18400 -439.01268 -439.01268 -1.0511995e-08 -1.6990246e-08 -2.965185e-08 1.510611e-08 -439.01268 0 18442 -439.01268 -439.01268 -9.3354785e-10 -9.5580321e-10 -2.0057774e-10 -1.6442626e-09 -439.01268 0 Loop time of 0.298796 on 1 procs for 786 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 = -439.012684374 -439.012684421 -439.012684421 Force two-norm initial, final = 0.000624344 2.99815e-12 Force max component initial, final = 0.000360215 2.02591e-12 Final line search alpha, max atom move = 1 2.02591e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24953 | 0.24953 | 0.24953 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 3.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.05 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.20 Other | | 0.03733 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18442 -439.01269 -439.01269 0.0094811208 -0.10190093 -0.15744692 0.28779121 -439.01269 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 18442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18442 -439.01269 -439.01269 0.0094811208 -0.10190093 -0.15744692 0.28779121 -439.01269 0 18500 -439.01269 -439.01269 0.31315335 0.33248038 0.29931904 0.30766064 -439.01269 0 18600 -439.01269 -439.01269 -0.00035778296 -0.00038426449 -0.000386781 -0.0003023034 -439.01269 0 18700 -439.01269 -439.01269 3.976282e-07 -1.3231689e-06 5.7072205e-07 1.9453315e-06 -439.01269 0 18747 -439.01269 -439.01269 -1.8923781e-06 -2.0740719e-06 -1.8699977e-06 -1.7330646e-06 -439.01269 0 Loop time of 0.122051 on 1 procs for 305 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.012685015 -439.012685062 -439.012685062 Force two-norm initial, final = 0.000623912 4.35835e-09 Force max component initial, final = 0.00035459 2.55548e-09 Final line search alpha, max atom move = 1 2.55548e-09 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10187 | 0.10187 | 0.10187 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044999 | 0.0044999 | 0.0044999 | 0.0 | 3.69 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.21 Other | | 0.01538 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18747 -439.01268 -439.01268 -0.0053698931 0.049888543 0.078365661 -0.14436388 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 18747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18747 -439.01268 -439.01268 -0.0053698931 0.049888543 0.078365661 -0.14436388 -439.01268 0 18800 -439.01268 -439.01268 0.016791656 0.050824711 0.14758133 -0.14803108 -439.01268 0 18900 -439.01268 -439.01268 0.0035983986 0.0029285141 0.0045797674 0.0032869143 -439.01268 0 19000 -439.01268 -439.01268 2.6298893e-05 4.1974274e-05 -0.00020707329 0.0002439957 -439.01268 0 19100 -439.01268 -439.01268 9.4340384e-07 1.8167216e-05 2.3632535e-05 -3.8969539e-05 -439.01268 0 19163 -439.01268 -439.01268 -7.5622651e-08 -4.2006073e-07 7.5457175e-07 -5.6137898e-07 -439.01268 0 Loop time of 0.171157 on 1 procs for 416 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 = -439.012684597 -439.012684609 -439.012684609 Force two-norm initial, final = 0.000311894 1.27702e-09 Force max component initial, final = 0.000177872 9.29714e-10 Final line search alpha, max atom move = 1 9.29714e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14253 | 0.14253 | 0.14253 | 0.0 | 83.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064669 | 0.0064669 | 0.0064669 | 0.0 | 3.78 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.21 Other | | 0.02171 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19163 -439.01268 -439.01268 -0.0063791965 0.049720594 0.076645408 -0.14550359 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 19163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19163 -439.01268 -439.01268 -0.0063791965 0.049720594 0.076645408 -0.14550359 -439.01268 0 19200 -439.01268 -439.01268 0.012172841 0.04673342 0.037862355 -0.048077253 -439.01268 0 19300 -439.01268 -439.01268 -0.075736263 -0.051806396 -0.091105971 -0.084296422 -439.01268 0 19400 -439.01268 -439.01268 -0.019829712 -0.031964147 -0.0085841439 -0.018940845 -439.01268 0 19500 -439.01268 -439.01268 -0.00015981343 -0.0030422418 0.0014272081 0.0011355934 -439.01268 0 19538 -439.01268 -439.01268 -0.011467253 -0.011408604 -0.012202277 -0.010790879 -439.01268 0 Loop time of 0.140486 on 1 procs for 375 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 = -439.012684409 -439.012684421 -439.012684421 Force two-norm initial, final = 0.000311998 2.45235e-05 Force max component initial, final = 0.000179276 1.50345e-05 Final line search alpha, max atom move = 1 1.50345e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11743 | 0.11743 | 0.11743 | 0.0 | 83.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054383 | 0.0054383 | 0.0054383 | 0.0 | 3.87 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.05 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.21 Other | | 0.01726 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19538 -439.01268 -439.01268 -0.018852565 0.038148009 0.06272418 -0.15742988 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 19538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19538 -439.01268 -439.01268 -0.018852565 0.038148009 0.06272418 -0.15742988 -439.01268 0 19600 -439.01268 -439.01268 -0.17331848 -0.13449893 -0.25913414 -0.12632237 -439.01268 0 19700 -439.01268 -439.01268 -0.02317756 -0.026412912 -0.023889246 -0.019230523 -439.01268 0 19800 -439.01268 -439.01268 0.00056539957 -0.00055122334 0.0048061058 -0.0025586837 -439.01268 0 19900 -439.01268 -439.01268 -1.252502e-05 3.680656e-06 -6.5233679e-06 -3.4732347e-05 -439.01268 0 20000 -439.01268 -439.01268 4.4508994e-07 5.6485487e-07 5.2592241e-07 2.4449255e-07 -439.01268 0 20100 -439.01268 -439.01268 2.0122711e-08 4.7949193e-09 2.6245222e-08 2.9327992e-08 -439.01268 0 20200 -439.01268 -439.01268 -1.1639826e-09 -1.7405655e-09 -1.3602217e-09 -3.9116061e-10 -439.01268 0 20201 -439.01268 -439.01268 1.1963303e-09 5.8084636e-10 1.07124e-09 1.9369046e-09 -439.01268 0 Loop time of 0.27385 on 1 procs for 663 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 = -439.012684488 -439.012684499 -439.012684499 Force two-norm initial, final = 0.000313516 3.12708e-12 Force max component initial, final = 0.000193971 2.38648e-12 Final line search alpha, max atom move = 1 2.38648e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22724 | 0.22724 | 0.22724 | 0.0 | 82.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010634 | 0.010634 | 0.010634 | 0.0 | 3.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.21 Other | | 0.03528 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20201 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20201 -439.01268 -439.01268 0.003538272 -0.025040719 -0.037549731 0.073205266 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 20201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20201 -439.01268 -439.01268 0.003538272 -0.025040719 -0.037549731 0.073205266 -439.01268 0 20300 -439.01268 -439.01268 -0.0093187457 -0.011709287 0.014520507 -0.030767457 -439.01268 0 20400 -439.01268 -439.01268 -0.0027582267 -0.00068102784 0.010188362 -0.017782015 -439.01268 0 20500 -439.01268 -439.01268 -0.00060830315 -0.0020258417 -0.00067649388 0.00087742617 -439.01268 0 20600 -439.01268 -439.01268 0.00014641073 -0.00043791599 0.00086282175 1.4326429e-05 -439.01268 0 20700 -439.01268 -439.01268 2.1983088e-08 5.4504009e-08 -6.1276051e-09 1.7572859e-08 -439.01268 0 20800 -439.01268 -439.01268 1.3761669e-08 -1.9039037e-08 2.7742314e-08 3.2581729e-08 -439.01268 0 20900 -439.01268 -439.01268 1.8095777e-09 2.7025562e-09 2.3068644e-09 4.1931253e-10 -439.01268 0 20978 -439.01268 -439.01268 -6.7018578e-10 -7.6222088e-10 -8.9310959e-10 -3.5522687e-10 -439.01268 0 Loop time of 0.307602 on 1 procs for 777 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 = -439.012684424 -439.012684427 -439.012684427 Force two-norm initial, final = 0.000156073 1.82944e-12 Force max component initial, final = 9.01968e-05 1.10041e-12 Final line search alpha, max atom move = 1 1.10041e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25604 | 0.25604 | 0.25604 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 3.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.23 Other | | 0.03905 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20978 -439.01268 -439.01268 0.0032853557 -0.025083273 -0.037980549 0.072919889 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 20978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20978 -439.01268 -439.01268 0.0032853557 -0.025083273 -0.037980549 0.072919889 -439.01268 0 21000 -439.01268 -439.01268 0.0033932476 -0.0054709694 0.03136811 -0.015717398 -439.01268 0 21100 -439.01268 -439.01268 0.0039154877 0.0031019373 0.004694588 0.0039499378 -439.01268 0 21146 -439.01268 -439.01268 3.3123661e-05 -0.0001486077 0.0001140833 0.00013389538 -439.01268 0 Loop time of 0.0683949 on 1 procs for 168 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 = -439.012684418 -439.012684421 -439.012684421 Force two-norm initial, final = 0.000156041 3.611e-07 Force max component initial, final = 8.98452e-05 1.83101e-07 Final line search alpha, max atom move = 1 1.83101e-07 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056828 | 0.056828 | 0.056828 | 0.0 | 83.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025532 | 0.0025532 | 0.0025532 | 0.0 | 3.73 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.05 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.20 Other | | 0.00884 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21146 -439.01268 -439.01268 0.0030658314 -0.025274116 -0.038297173 0.072768783 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 21146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21146 -439.01268 -439.01268 0.0030658314 -0.025274116 -0.038297173 0.072768783 -439.01268 0 21200 -439.01268 -439.01268 -0.00028541859 0.022633328 -0.010713008 -0.012776575 -439.01268 0 21300 -439.01268 -439.01268 0.0028108182 0.0037017165 0.0052569281 -0.00052619016 -439.01268 0 21342 -439.01268 -439.01268 5.6220266e-05 0.00035635571 -0.00014842288 -3.9272029e-05 -439.01268 0 Loop time of 0.075933 on 1 procs for 196 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 = -439.012684479 -439.012684482 -439.012684482 Force two-norm initial, final = 0.000156124 4.88839e-07 Force max component initial, final = 8.96591e-05 4.39069e-07 Final line search alpha, max atom move = 1 4.39069e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063242 | 0.063242 | 0.063242 | 0.0 | 83.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028958 | 0.0028958 | 0.0028958 | 0.0 | 3.81 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.21 Other | | 0.009603 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21342 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21342 -439.01268 -439.01268 -0.0014993092 0.012852883 0.019035039 -0.03638585 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 21342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21342 -439.01268 -439.01268 -0.0014993092 0.012852883 0.019035039 -0.03638585 -439.01268 0 21400 -439.01268 -439.01268 -0.008090349 -0.036156146 0.0052119892 0.0066731097 -439.01268 0 21500 -439.01268 -439.01268 -0.0043747126 -0.0082479979 -0.0034251312 -0.0014510087 -439.01268 0 21600 -439.01268 -439.01268 -0.00049607524 -0.00041843358 -0.0013110442 0.00024125203 -439.01268 0 21700 -439.01268 -439.01268 4.4930233e-05 4.5039306e-05 3.4327907e-05 5.5423486e-05 -439.01268 0 21733 -439.01268 -439.01268 -1.6209875e-07 -2.4633198e-07 -2.8113039e-08 -2.1185125e-07 -439.01268 0 Loop time of 0.180121 on 1 procs for 391 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 = -439.012684442 -439.012684443 -439.012684443 Force two-norm initial, final = 7.80637e-05 2.1148e-09 Force max component initial, final = 4.48313e-05 4.4577e-10 Final line search alpha, max atom move = 1 4.4577e-10 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14923 | 0.14923 | 0.14923 | 0.0 | 82.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069635 | 0.0069635 | 0.0069635 | 0.0 | 3.87 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.21 Other | | 0.02348 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21733 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21733 -439.01268 -439.01268 -0.0016188576 0.012485746 0.019075693 -0.036418012 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 21733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21733 -439.01268 -439.01268 -0.0016188576 0.012485746 0.019075693 -0.036418012 -439.01268 0 21800 -439.01268 -439.01268 0.005733684 0.011695216 0.030802916 -0.025297079 -439.01268 0 21832 -439.01268 -439.01268 0.045037115 0.023101589 0.060916524 0.051093231 -439.01268 0 Loop time of 0.0408089 on 1 procs for 99 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.01268442 -439.012684421 -439.012684421 Force two-norm initial, final = 7.80097e-05 0.0001026 Force max component initial, final = 4.4871e-05 7.50558e-05 Final line search alpha, max atom move = 1 7.50558e-05 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034059 | 0.034059 | 0.034059 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001559 | 0.001559 | 0.001559 | 0.0 | 3.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.18 Other | | 0.005101 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21832 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21832 -439.01268 -439.01268 0.043352725 0.035574511 0.07988186 0.014601803 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 21832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21832 -439.01268 -439.01268 0.043352725 0.035574511 0.07988186 0.014601803 -439.01268 0 21900 -439.01268 -439.01268 -0.019228471 -0.0059783744 -0.02709155 -0.024615489 -439.01268 0 22000 -439.01268 -439.01268 -0.0013380127 -0.0011691632 -0.001727912 -0.0011169629 -439.01268 0 22100 -439.01268 -439.01268 -6.6000269e-08 8.447981e-07 9.8178796e-07 -2.0245869e-06 -439.01268 0 22200 -439.01268 -439.01268 -3.5714554e-09 4.2707472e-09 -1.7507344e-08 2.5222303e-09 -439.01268 0 22300 -439.01268 -439.01268 5.8600919e-09 5.1830461e-09 4.6874132e-09 7.7098163e-09 -439.01268 0 22322 -439.01268 -439.01268 1.8963468e-08 2.1322454e-08 2.0940511e-08 1.4627438e-08 -439.01268 0 Loop time of 0.199691 on 1 procs for 490 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 = -439.012684415 -439.012684416 -439.012684416 Force two-norm initial, final = 0.000123398 4.1144e-11 Force max component initial, final = 9.84231e-05 2.62716e-11 Final line search alpha, max atom move = 1 2.62716e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16617 | 0.16617 | 0.16617 | 0.0 | 83.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007473 | 0.007473 | 0.007473 | 0.0 | 3.74 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.22 Other | | 0.02553 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22322 -439.01268 -439.01268 -0.0017450409 0.012464856 0.01886037 -0.036560349 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 22322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22322 -439.01268 -439.01268 -0.0017450409 0.012464856 0.01886037 -0.036560349 -439.01268 0 22370 -439.01268 -439.01268 -0.0024610039 -0.0037649167 -0.0027829209 -0.00083517394 -439.01268 0 Loop time of 0.017431 on 1 procs for 48 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.012684426 -439.012684427 -439.012684427 Force two-norm initial, final = 7.80252e-05 2.15958e-05 Force max component initial, final = 4.50463e-05 4.70286e-06 Final line search alpha, max atom move = 1 4.70286e-06 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014638 | 0.014638 | 0.014638 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.18 Other | | 0.002107 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22370 -439.01268 -439.01268 -0.0015985343 -0.010014145 -0.012218944 0.017437486 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 22370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22370 -439.01268 -439.01268 -0.0015985343 -0.010014145 -0.012218944 0.017437486 -439.01268 0 22400 -439.01268 -439.01268 5.8969769e-06 -0.00095755198 -0.0010407055 0.0020159484 -439.01268 0 22500 -439.01268 -439.01268 1.9832292e-06 -4.4910877e-06 6.7772859e-06 3.6634893e-06 -439.01268 0 22588 -439.01268 -439.01268 5.3289146e-07 4.9220113e-07 4.7746124e-07 6.29012e-07 -439.01268 0 Loop time of 0.0790429 on 1 procs for 218 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 = -439.012684419 -439.012684419 -439.012684419 Force two-norm initial, final = 4.97324e-05 1.14703e-09 Force max component initial, final = 2.14849e-05 7.75011e-10 Final line search alpha, max atom move = 1 7.75011e-10 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066092 | 0.066092 | 0.066092 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029428 | 0.0029428 | 0.0029428 | 0.0 | 3.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.19 Other | | 0.009824 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22588 -439.01268 -439.01268 0.0008474678 -0.0062511251 -0.0094621779 0.018255706 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 22588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22588 -439.01268 -439.01268 0.0008474678 -0.0062511251 -0.0094621779 0.018255706 -439.01268 0 22600 -439.01268 -439.01268 3.072873e-05 0.0035844893 -0.0049743413 0.0014820382 -439.01268 0 22700 -439.01268 -439.01268 9.7266038e-05 -0.0001074963 0.00061571028 -0.00021641587 -439.01268 0 22800 -439.01268 -439.01268 2.9419503e-05 4.3815695e-05 3.3212419e-05 1.1230394e-05 -439.01268 0 22900 -439.01268 -439.01268 1.3481465e-07 3.4018928e-07 2.5842679e-07 -1.9417211e-07 -439.01268 0 23000 -439.01268 -439.01268 4.5040773e-08 -3.71116e-08 7.8686879e-08 9.3547039e-08 -439.01268 0 23075 -439.01268 -439.01268 9.9874388e-09 3.76772e-09 3.8948848e-09 2.2299712e-08 -439.01268 0 Loop time of 0.196391 on 1 procs for 487 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 = -439.012684415 -439.012684416 -439.012684416 Force two-norm initial, final = 3.90115e-05 2.84388e-11 Force max component initial, final = 2.2493e-05 2.74757e-11 Final line search alpha, max atom move = 1 2.74757e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16388 | 0.16388 | 0.16388 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072262 | 0.0072262 | 0.0072262 | 0.0 | 3.68 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.04 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.23 Other | | 0.02475 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23075 -439.01268 -439.01268 0.00083114095 -0.0062542704 -0.0094895733 0.018237267 -439.01268 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: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 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 : 23075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23075 -439.01268 -439.01268 0.00083114095 -0.0062542704 -0.0094895733 0.018237267 -439.01268 0 23100 -439.01268 -439.01268 -0.00066315123 0.0017471915 -0.00194431 -0.0017923352 -439.01268 0 23146 -439.01268 -439.01268 -0.010207223 -0.0073345756 -0.009428824 -0.01385827 -439.01268 0 Loop time of 0.025279 on 1 procs for 71 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -439.012684416 -439.012684416 -439.012684416 Force two-norm initial, final = 3.90095e-05 2.2671e-05 Force max component initial, final = 2.24703e-05 1.70749e-05 Final line search alpha, max atom move = 1 1.70749e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021188 | 0.021188 | 0.021188 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 3.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.19 Other | | 0.003087 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8530 Ave neighs/atom = 73.5345 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.078 4.078 4.078 Created orthogonal box = (0 0 0) to (4.99451 2.88358 136.557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65935 5.76716 7.0633 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 2 1 40 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) = 4.343 | 4.343 | 4.343 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -438.15413 -438.15413 4035.266 73.882159 73.882159 11958.034 -438.15413 0 100 -438.96347 -438.96347 -40.755391 -72.128353 -72.309938 22.172118 -438.96347 0 200 -438.97095 -438.97095 -17.856303 -40.702716 -33.48578 20.619587 -438.97095 0 300 -438.97947 -438.97947 -10.814278 -188.06972 -79.991143 235.61803 -438.97947 0 400 -438.98041 -438.98041 -14.725095 -21.546165 -14.486479 -8.14264 -438.98041 0 500 -438.98057 -438.98057 -9.3540411 -16.261751 -9.0102442 -2.7901282 -438.98057 0 600 -438.98064 -438.98064 -3.2272418 11.577188 -6.3266573 -14.932256 -438.98064 0 700 -438.98068 -438.98068 -8.4671579 -9.1975814 -1.7461222 -14.45777 -438.98068 0 800 -438.98074 -438.98074 -0.23159393 8.6568683 -7.4171337 -1.9345163 -438.98074 0 900 -438.98075 -438.98075 -3.7070859 -5.0288341 -5.4709185 -0.62150509 -438.98075 0 1000 -438.98077 -438.98077 0.44477787 2.6241815 0.73944315 -2.029291 -438.98077 0 1100 -438.98079 -438.98079 -3.796921 3.4560861 -8.801566 -6.0452829 -438.98079 0 1200 -438.98093 -438.98093 2.4488416 7.240432 16.594295 -16.488202 -438.98093 0 1300 -439.25816 -439.25816 706.49072 825.498 569.35116 724.62301 -439.25816 0 1400 -439.37613 -439.37613 -1267.6722 -2033.3273 -1337.8642 -431.82515 -439.37613 0 1500 -439.40776 -439.40776 189.19791 263.99636 268.58415 35.013219 -439.40776 0 1600 -439.4203 -439.4203 -66.518224 -126.67317 -115.03666 42.155164 -439.4203 0 1700 -439.44745 -439.44745 48.982108 43.121879 57.991109 45.833335 -439.44745 0 1800 -439.45481 -439.45481 290.82417 96.506634 81.096873 694.869 -439.45481 0 1900 -439.4614 -439.4614 -57.542413 -63.574754 -102.00109 -7.0513935 -439.4614 0 2000 -439.4677 -439.4677 -114.86285 -113.61544 -72.01989 -158.95322 -439.4677 0 2100 -439.47268 -439.47268 -100.81569 -121.29914 -111.18422 -69.963718 -439.47268 0 2200 -439.47485 -439.47485 113.37358 108.57957 236.95367 -5.4125051 -439.47485 0 2300 -439.47607 -439.47607 -24.335563 -25.971068 -22.262137 -24.773483 -439.47607 0 2400 -439.47793 -439.47793 -81.729498 -123.00419 -14.639788 -107.54451 -439.47793 0 2500 -439.47823 -439.47823 -68.145936 -72.629797 -59.961709 -71.846301 -439.47823 0 2600 -439.47944 -439.47944 5.169976 8.549177 7.499285 -0.53853402 -439.47944 0 2700 -439.47997 -439.47997 -32.576564 0.91547754 -14.605122 -84.040047 -439.47997 0 2800 -439.48041 -439.48041 2.2199884 4.012501 4.1060931 -1.4586288 -439.48041 0 2900 -439.48055 -439.48055 -14.597385 19.04463 -31.602353 -31.234432 -439.48055 0 3000 -439.4807 -439.4807 -14.534267 -26.223665 -23.624517 6.2453824 -439.4807 0 3100 -439.48089 -439.48089 10.115429 15.785683 1.5527548 13.00785 -439.48089 0 3200 -439.4811 -439.4811 13.32459 7.6429412 24.136525 8.1943026 -439.4811 0 3300 -439.48141 -439.48141 4.3809659 -12.877258 -1.3440736 27.364229 -439.48141 0 3400 -439.48301 -439.48301 -1.4861023 -0.13395767 -1.7706595 -2.5536898 -439.48301 0 3500 -439.48303 -439.48303 -18.366582 -65.129642 -20.568756 30.598651 -439.48303 0 3600 -439.48305 -439.48305 -2.2301216 -2.6253541 -1.1695088 -2.8955018 -439.48305 0 3700 -439.48305 -439.48305 2.7860042 2.2956146 2.6107005 3.4516976 -439.48305 0 3800 -439.48306 -439.48306 0.84042369 3.0816953 -1.4692083 0.90878409 -439.48306 0 3900 -439.48306 -439.48306 -6.8333993 -6.3760037 -4.8533885 -9.2708057 -439.48306 0 4000 -439.48306 -439.48306 0.88949741 -1.0873756 -1.0703258 4.8261936 -439.48306 0 4100 -439.48306 -439.48306 0.93518826 0.98265914 1.6346009 0.18830477 -439.48306 0 4200 -439.48306 -439.48306 0.1582931 0.0094293359 0.43921731 0.026232655 -439.48306 0 4300 -439.48306 -439.48306 0.08694496 0.20907362 0.093199897 -0.041438634 -439.48306 0 4400 -439.48306 -439.48306 0.027492329 0.013160669 0.038789875 0.030526444 -439.48306 0 4500 -439.48306 -439.48306 0.051365114 0.23384901 -0.18834502 0.10859135 -439.48306 0 4600 -439.48306 -439.48306 -0.052931358 -0.062219755 -0.047833341 -0.048740979 -439.48306 0 4700 -439.48306 -439.48306 -0.2433829 -0.32668167 -0.22200596 -0.18146108 -439.48306 0 4800 -439.48306 -439.48306 -0.063988982 -0.05524285 -0.094999355 -0.041724741 -439.48306 0 4805 -439.48306 -439.48306 0.04687966 0.053652578 0.022486038 0.064500364 -439.48306 0 Loop time of 2.44276 on 1 procs for 4805 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 = -438.154127035 -439.48306081 -439.48306081 Force two-norm initial, final = 15.7561 0.000107718 Force max component initial, final = 14.6788 7.91285e-05 Final line search alpha, max atom move = 1 7.91285e-05 Iterations, force evaluations = 4805 9606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5063 | 1.5063 | 1.5063 | 0.0 | 61.66 Neigh | 0.55012 | 0.55012 | 0.55012 | 0.0 | 22.52 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 5.28 Output | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2565 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8546 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8546 Ave neighs/atom = 73.6724 Neighbor list builds = 2735 Dangerous builds = 1920 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 : 4805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4805 -438.33381 -438.33381 3847.1945 2439.5758 -1533.5004 10635.508 -438.33381 0 4900 -438.93477 -438.93477 -129.19734 -110.65914 -112.68687 -164.24601 -438.93477 0 5000 -438.93829 -438.93829 20.281763 -5.1998051 -17.737505 83.782598 -438.93829 0 5100 -438.93996 -438.93996 -21.6189 41.639899 -17.683112 -88.813488 -438.93996 0 5200 -439.00398 -439.00398 -2066.2982 -1533.3288 -2550.7622 -2114.8035 -439.00398 0 5300 -439.25511 -439.25511 262.7903 824.23644 631.29849 -667.16402 -439.25511 0 5400 -439.30976 -439.30976 -381.54816 -72.191303 -75.107825 -997.34535 -439.30976 0 5500 -439.32834 -439.32834 -542.81123 -107.10216 -1403.6763 -117.65518 -439.32834 0 5600 -439.35494 -439.35494 245.71047 351.84359 304.73672 80.551085 -439.35494 0 5700 -439.36424 -439.36424 -49.984865 -68.895864 -76.177632 -4.8811002 -439.36424 0 5800 -439.37102 -439.37102 183.30059 153.24731 206.76248 189.89199 -439.37102 0 5900 -439.37456 -439.37456 -140.66398 -41.925401 -212.99552 -167.07101 -439.37456 0 6000 -439.37982 -439.37982 89.744753 157.79303 -110.83645 222.27768 -439.37982 0 6100 -439.39452 -439.39452 -103.0028 -109.18502 -149.31722 -50.506162 -439.39452 0 6200 -439.39548 -439.39548 30.205572 88.771643 28.209884 -26.364812 -439.39548 0 6300 -439.39608 -439.39608 40.79398 42.868908 -3.8971426 83.410175 -439.39608 0 6400 -439.39844 -439.39844 71.663695 68.086892 74.383765 72.520427 -439.39844 0 6500 -439.40161 -439.40161 -39.093625 -27.214439 -19.110023 -70.956412 -439.40161 0 6600 -439.40169 -439.40169 6.0609036 6.7910199 10.958499 0.43319225 -439.40169 0 6700 -439.40189 -439.40189 -1.3114743 -1.583424 -2.2350893 -0.11590965 -439.40189 0 6800 -439.4019 -439.4019 7.2156821 6.5490324 4.0191046 11.078909 -439.4019 0 6900 -439.40191 -439.40191 26.893653 22.682865 33.0907 24.907394 -439.40191 0 7000 -439.40193 -439.40193 2.9947315 -4.8594359 6.1124817 7.7311487 -439.40193 0 7100 -439.40193 -439.40193 0.22748901 -6.7209073 25.628392 -18.225017 -439.40193 0 7200 -439.40196 -439.40196 1.5344899 7.2962537 7.8925512 -10.585335 -439.40196 0 7300 -439.40196 -439.40196 -0.026594458 -0.051437698 -0.080835622 0.052489944 -439.40196 0 7400 -439.40196 -439.40196 -0.18453722 -0.26851516 -0.15938727 -0.12570924 -439.40196 0 7500 -439.40196 -439.40196 -0.25966573 -0.33695346 -0.13897468 -0.30306906 -439.40196 0 7600 -439.40196 -439.40196 -0.032303066 0.049138283 -0.019513351 -0.12653413 -439.40196 0 7700 -439.40196 -439.40196 0.093868888 0.045230652 -0.068834128 0.30521014 -439.40196 0 7800 -439.40196 -439.40196 0.028143838 0.044241455 -0.024704941 0.064895 -439.40196 0 7900 -439.40196 -439.40196 0.01293628 0.0095132334 0.0097124825 0.019583124 -439.40196 0 8000 -439.40196 -439.40196 1.2053217e-05 0.0011217534 -0.0019303996 0.00084480585 -439.40196 0 8100 -439.40196 -439.40196 -0.0071399475 -0.0065991604 -0.0081959391 -0.006624743 -439.40196 0 8137 -439.40196 -439.40196 -2.8781247e-05 0.00022543276 -0.00091795721 0.00060618071 -439.40196 0 Loop time of 1.8775 on 1 procs for 3332 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 = -438.333805331 -439.401961526 -439.401961526 Force two-norm initial, final = 14.35 1.45224e-06 Force max component initial, final = 13.0613 1.13159e-06 Final line search alpha, max atom move = 1 1.13159e-06 Iterations, force evaluations = 3332 6662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 63.13 Neigh | 0.42761 | 0.42761 | 0.42761 | 0.0 | 22.78 Comm | 0.089324 | 0.089324 | 0.089324 | 0.0 | 4.76 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1748 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8539 ave 8539 max 8539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8539 Ave neighs/atom = 73.6121 Neighbor list builds = 1866 Dangerous builds = 1307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8137 -439.32886 -439.32886 1005.5991 13.727887 -11.283235 3014.3527 -439.32886 0 8200 -439.34788 -439.34788 8.3127513 5.722924 -10.734442 29.949772 -439.34788 0 8300 -439.34893 -439.34893 -22.756725 -16.415882 -32.99058 -18.863713 -439.34893 0 8400 -439.34917 -439.34917 29.586335 73.314515 -7.0683131 22.512803 -439.34917 0 8500 -439.3492 -439.3492 2.0408365 1.4873944 0.88549046 3.7496246 -439.3492 0 8600 -439.3492 -439.3492 0.036008127 0.055763329 -0.028923092 0.081184145 -439.3492 0 8700 -439.3492 -439.3492 0.050762323 0.10803452 -7.9654731e-06 0.044260415 -439.3492 0 8800 -439.3492 -439.3492 0.027057797 0.063789225 -0.0054571079 0.022841273 -439.3492 0 8900 -439.3492 -439.3492 0.047145497 0.055776158 0.055620945 0.030039388 -439.3492 0 9000 -439.3492 -439.3492 8.3693736e-05 0.00082242047 6.1647442e-05 -0.0006329867 -439.3492 0 9100 -439.3492 -439.3492 1.5691093e-07 1.1895279e-07 1.735964e-07 1.7818361e-07 -439.3492 0 9200 -439.3492 -439.3492 -5.4133774e-09 2.7282364e-08 -1.3984918e-08 -2.9537578e-08 -439.3492 0 9300 -439.3492 -439.3492 1.0199285e-08 1.1661352e-08 1.199077e-08 6.9457333e-09 -439.3492 0 9368 -439.3492 -439.3492 2.7408009e-09 4.0628665e-10 6.8464517e-09 9.6966438e-10 -439.3492 0 Loop time of 0.615826 on 1 procs for 1231 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 = -439.328864761 -439.349203041 -439.349203041 Force two-norm initial, final = 3.72549 8.60496e-12 Force max component initial, final = 3.7046 8.42215e-12 Final line search alpha, max atom move = 1 8.42215e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.459 | 0.459 | 0.459 | 0.0 | 74.53 Neigh | 0.066193 | 0.066193 | 0.066193 | 0.0 | 10.75 Comm | 0.024896 | 0.024896 | 0.024896 | 0.0 | 4.04 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.04 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.18 Other | | 0.06438 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2526 ave 2526 max 2526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8554 Ave neighs/atom = 73.7414 Neighbor list builds = 250 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 : 9368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9368 -438.88151 -438.88151 2655.808 155.4502 4279.6954 3532.2784 -438.88151 0 9400 -438.9685 -438.9685 -58.178346 -143.21779 -102.60323 71.285981 -438.9685 0 9500 -438.97818 -438.97818 104.7829 168.96927 65.477487 79.901932 -438.97818 0 9600 -438.97827 -438.97827 3.2379918 4.3353968 1.5315645 3.847014 -438.97827 0 9700 -438.97827 -438.97827 -0.0082253253 -0.043511473 -0.013966474 0.032801971 -438.97827 0 9800 -438.97827 -438.97827 -0.032876131 -0.028645122 -0.082620167 0.012636896 -438.97827 0 9900 -438.97827 -438.97827 -0.00030120419 -0.0017204522 0.0015919911 -0.00077515145 -438.97827 0 10000 -438.97827 -438.97827 -7.3430573e-05 5.8172677e-05 -0.00021481387 -6.3650525e-05 -438.97827 0 10100 -438.97827 -438.97827 4.8706623e-05 4.164099e-05 5.6205205e-05 4.8273674e-05 -438.97827 0 10200 -438.97827 -438.97827 9.4528138e-08 -5.8510041e-08 2.2047144e-08 3.2004731e-07 -438.97827 0 10219 -438.97827 -438.97827 -9.8763456e-08 -2.7731989e-08 -6.7820538e-08 -2.0073784e-07 -438.97827 0 Loop time of 0.426507 on 1 procs for 851 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 = -438.881508153 -438.978272021 -438.978272021 Force two-norm initial, final = 6.9233 2.64453e-10 Force max component initial, final = 5.26178 2.47189e-10 Final line search alpha, max atom move = 1 2.47189e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31391 | 0.31391 | 0.31391 | 0.0 | 73.60 Neigh | 0.046421 | 0.046421 | 0.046421 | 0.0 | 10.88 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 4.18 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.20 Other | | 0.04735 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 183 Dangerous builds = 127 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10219 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10219 -438.97792 -438.97792 1.2856553 -0.082943569 1.7967921 2.1431173 -438.97792 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10219 -438.97792 -438.97792 1.2856553 -0.082943569 1.7967921 2.1431173 -438.97792 0 10300 -438.97793 -438.97793 2.0680532 4.1084515 0.45341344 1.6422947 -438.97793 0 10400 -438.97793 -438.97793 0.028990357 0.086248977 0.04137119 -0.040649096 -438.97793 0 10500 -438.97793 -438.97793 0.058541851 0.15471458 0.03594306 -0.015032083 -438.97793 0 10600 -438.97793 -438.97793 -0.016398944 0.079747468 -0.19155096 0.062606662 -438.97793 0 10700 -438.97793 -438.97793 0.080164894 0.088599958 0.10804569 0.043849033 -438.97793 0 10800 -438.97793 -438.97793 0.0045894983 0.012528809 0.0061812787 -0.0049415925 -438.97793 0 10900 -438.97793 -438.97793 0.020342391 -0.013893967 0.036811471 0.03810967 -438.97793 0 Loop time of 0.30081 on 1 procs for 681 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 = -438.977923988 -438.977931981 -438.977931981 Force two-norm initial, final = 0.00698967 7.05125e-05 Force max component initial, final = 0.00264086 4.69607e-05 Final line search alpha, max atom move = 1 4.69607e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24767 | 0.24767 | 0.24767 | 0.0 | 82.33 Neigh | 0.0036514 | 0.0036514 | 0.0036514 | 0.0 | 1.21 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.77 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.21 Other | | 0.03741 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10900 -438.97786 -438.97786 0.13885609 -0.39093544 -0.091234709 0.89873842 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 10900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10900 -438.97786 -438.97786 0.13885609 -0.39093544 -0.091234709 0.89873842 -438.97786 0 11000 -438.97786 -438.97786 -2.0204998 0.18376491 -2.7465204 -3.498744 -438.97786 0 11100 -438.97787 -438.97787 -1.2945791 -2.9255556 -0.53530455 -0.42287707 -438.97787 0 11200 -438.97787 -438.97787 0.4429653 0.36323836 0.53438878 0.43126877 -438.97787 0 11300 -438.97787 -438.97787 -0.0066259409 -0.014304345 0.019569214 -0.025142692 -438.97787 0 11400 -438.97787 -438.97787 -9.835788e-07 -8.7285778e-06 -2.1911427e-05 2.7689268e-05 -438.97787 0 11500 -438.97787 -438.97787 -5.4969204e-09 -1.5756473e-08 1.1696638e-08 -1.2430927e-08 -438.97787 0 11544 -438.97787 -438.97787 4.77089e-08 5.1842081e-08 6.3607507e-09 8.4923868e-08 -438.97787 0 Loop time of 0.27213 on 1 procs for 644 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 = -438.977857843 -438.977865837 -438.977865837 Force two-norm initial, final = 0.00619201 1.24075e-10 Force max component initial, final = 0.00234712 1.04648e-10 Final line search alpha, max atom move = 1 1.04648e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22358 | 0.22358 | 0.22358 | 0.0 | 82.16 Neigh | 0.0051973 | 0.0051973 | 0.0051973 | 0.0 | 1.91 Comm | 0.010219 | 0.010219 | 0.010219 | 0.0 | 3.76 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.20 Other | | 0.0325 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11544 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11544 -438.97807 -438.97807 -1.0467945 -0.66957391 -2.0508515 -0.4199581 -438.97807 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 11544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11544 -438.97807 -438.97807 -1.0467945 -0.66957391 -2.0508515 -0.4199581 -438.97807 0 11600 -438.97807 -438.97807 0.33497557 0.74124701 -0.49041897 0.75409866 -438.97807 0 11700 -438.97807 -438.97807 -0.50690294 -0.64905136 0.41998389 -1.2916414 -438.97807 0 11800 -438.97807 -438.97807 -0.014391879 -0.029772822 -0.013088204 -0.00031461121 -438.97807 0 11859 -438.97807 -438.97807 0.0028367035 0.00028503771 0.0037406341 0.0044844386 -438.97807 0 Loop time of 0.129037 on 1 procs for 315 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 = -438.978065572 -438.978073584 -438.978073584 Force two-norm initial, final = 0.00666298 1.03921e-05 Force max component initial, final = 0.00252717 5.52595e-06 Final line search alpha, max atom move = 1 5.52595e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10539 | 0.10539 | 0.10539 | 0.0 | 81.68 Neigh | 0.0028071 | 0.0028071 | 0.0028071 | 0.0 | 2.18 Comm | 0.0047491 | 0.0047491 | 0.0047491 | 0.0 | 3.68 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.19 Other | | 0.01579 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11859 -438.97793 -438.97793 0.43361524 0.1331508 1.0139669 0.15372798 -438.97793 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 11859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11859 -438.97793 -438.97793 0.43361524 0.1331508 1.0139669 0.15372798 -438.97793 0 11900 -438.97794 -438.97794 -0.51267112 -0.85383652 -0.28713381 -0.39704302 -438.97794 0 12000 -438.97794 -438.97794 -0.26300247 -0.17042053 -0.25742406 -0.36116281 -438.97794 0 12100 -438.97794 -438.97794 -0.37419936 -0.10477385 -0.54109113 -0.47673309 -438.97794 0 12200 -438.97794 -438.97794 -0.11792105 -0.23726136 0.060970745 -0.17747255 -438.97794 0 12300 -438.97794 -438.97794 -0.0016893927 -0.0035108376 0.0096262706 -0.011183611 -438.97794 0 12400 -438.97794 -438.97794 -0.00011009497 -0.00090687861 0.00069063675 -0.00011404306 -438.97794 0 12426 -438.97794 -438.97794 -0.0010681002 -0.0046260439 -0.001067862 0.0024896054 -438.97794 0 Loop time of 0.255596 on 1 procs for 567 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 = -438.977933483 -438.977935476 -438.977935476 Force two-norm initial, final = 0.0032991 6.68608e-06 Force max component initial, final = 0.00124946 5.70045e-06 Final line search alpha, max atom move = 1 5.70045e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21095 | 0.21095 | 0.21095 | 0.0 | 82.53 Neigh | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.76 Comm | 0.0096223 | 0.0096223 | 0.0096223 | 0.0 | 3.76 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.05 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.21 Other | | 0.03244 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12426 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12426 -438.97786 -438.97786 0.1381196 0.054831215 0.52818149 -0.16865392 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 12426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12426 -438.97786 -438.97786 0.1381196 0.054831215 0.52818149 -0.16865392 -438.97786 0 12500 -438.97787 -438.97787 0.24128053 0.12741956 0.36461738 0.23180466 -438.97787 0 12600 -438.97787 -438.97787 0.24093547 0.21108845 0.12880777 0.38291019 -438.97787 0 12700 -438.97787 -438.97787 0.0050759493 0.028777443 -0.014622415 0.0010728203 -438.97787 0 12800 -438.97787 -438.97787 -0.00088881484 -0.00085648333 -0.00090100603 -0.00090895515 -438.97787 0 12900 -438.97787 -438.97787 2.4593505e-08 -4.2725184e-07 -3.6699793e-08 5.3773215e-07 -438.97787 0 13000 -438.97787 -438.97787 2.8241041e-09 -4.8234414e-08 -8.7270516e-09 6.5433778e-08 -438.97787 0 13066 -438.97787 -438.97787 3.6239126e-10 2.4529956e-09 1.0537807e-08 -1.1903629e-08 -438.97787 0 Loop time of 0.294263 on 1 procs for 640 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 = -438.977863835 -438.977865837 -438.977865837 Force two-norm initial, final = 0.00311473 1.99418e-11 Force max component initial, final = 0.00118537 1.46683e-11 Final line search alpha, max atom move = 1 1.46683e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24278 | 0.24278 | 0.24278 | 0.0 | 82.50 Neigh | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.79 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 3.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.21 Other | | 0.03737 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13066 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13066 -438.97786 -438.97786 -0.15198125 -0.013517306 0.048717136 -0.49114357 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 13066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13066 -438.97786 -438.97786 -0.15198125 -0.013517306 0.048717136 -0.49114357 -438.97786 0 13100 -438.97786 -438.97786 0.31924877 0.80213433 -1.1286703 1.2842823 -438.97786 0 13200 -438.97786 -438.97786 0.71056401 0.92310766 1.3002458 -0.091661452 -438.97786 0 13300 -438.97786 -438.97786 0.012256332 0.046508567 -0.014009206 0.0042696343 -438.97786 0 13357 -438.97786 -438.97786 -0.0093164003 -0.0029480239 -0.0056139999 -0.019387177 -438.97786 0 Loop time of 0.121872 on 1 procs for 291 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 = -438.977862669 -438.977864672 -438.977864672 Force two-norm initial, final = 0.00309793 2.56638e-05 Force max component initial, final = 0.00118121 2.38899e-05 Final line search alpha, max atom move = 1 2.38899e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099912 | 0.099912 | 0.099912 | 0.0 | 81.98 Neigh | 0.0024297 | 0.0024297 | 0.0024297 | 0.0 | 1.99 Comm | 0.0046084 | 0.0046084 | 0.0046084 | 0.0 | 3.78 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.05 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.19 Other | | 0.01463 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13357 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13357 -438.97793 -438.97793 -0.4525149 -0.089479851 -0.43748132 -0.83058352 -438.97793 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 13357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13357 -438.97793 -438.97793 -0.4525149 -0.089479851 -0.43748132 -0.83058352 -438.97793 0 13400 -438.97793 -438.97793 0.43685353 0.55867021 0.46471762 0.28717276 -438.97793 0 13500 -438.97793 -438.97793 -0.31378012 -0.30702869 -0.30893226 -0.3253794 -438.97793 0 13600 -438.97793 -438.97793 -0.10685414 -0.065586989 -0.1471098 -0.10786564 -438.97793 0 13700 -438.97793 -438.97793 -0.21647449 -0.08644143 -0.34908246 -0.21389957 -438.97793 0 13800 -438.97793 -438.97793 -0.00026240265 0.0016742498 -0.001044266 -0.0014171918 -438.97793 0 13900 -438.97793 -438.97793 4.5035954e-06 1.3116563e-05 3.1021468e-07 8.4008686e-08 -438.97793 0 14000 -438.97793 -438.97793 2.5131865e-06 2.0687808e-06 3.2205002e-06 2.2502785e-06 -438.97793 0 14032 -438.97793 -438.97793 -2.0639478e-08 8.6506797e-08 -4.9412474e-08 -9.9012756e-08 -438.97793 0 Loop time of 0.278755 on 1 procs for 675 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 = -438.977929978 -438.977931981 -438.977931981 Force two-norm initial, final = 0.00325649 2.49124e-10 Force max component initial, final = 0.00121888 1.22009e-10 Final line search alpha, max atom move = 1 1.22009e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23119 | 0.23119 | 0.23119 | 0.0 | 82.94 Neigh | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 0.80 Comm | 0.010328 | 0.010328 | 0.010328 | 0.0 | 3.70 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.21 Other | | 0.03432 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14032 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14032 -438.97789 -438.97789 0.1984312 -0.0072388567 0.21212312 0.39040935 -438.97789 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 14032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14032 -438.97789 -438.97789 0.1984312 -0.0072388567 0.21212312 0.39040935 -438.97789 0 14100 -438.97789 -438.97789 0.021330934 -0.13523056 -0.20658657 0.40580994 -438.97789 0 14200 -438.97789 -438.97789 0.040225229 0.04204327 0.017138803 0.061493615 -438.97789 0 14300 -438.97789 -438.97789 0.042175752 0.073054237 0.072957088 -0.019484069 -438.97789 0 14400 -438.97789 -438.97789 -0.0025499117 -0.00053147106 -0.0029699387 -0.0041483253 -438.97789 0 14420 -438.97789 -438.97789 -0.11861153 -0.12860746 -0.084522714 -0.14270441 -438.97789 0 Loop time of 0.159314 on 1 procs for 388 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 = -438.977889267 -438.977889767 -438.977889767 Force two-norm initial, final = 0.00161485 0.000259494 Force max component initial, final = 0.000607219 0.000175848 Final line search alpha, max atom move = 1 0.000175848 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13338 | 0.13338 | 0.13338 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058753 | 0.0058753 | 0.0058753 | 0.0 | 3.69 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.19 Other | | 0.0197 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14420 -438.97786 -438.97786 0.0067251897 -0.15438343 0.0071449503 0.16741405 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 14420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14420 -438.97786 -438.97786 0.0067251897 -0.15438343 0.0071449503 0.16741405 -438.97786 0 14500 -438.97786 -438.97786 0.25679298 0.17028742 0.45099171 0.14909981 -438.97786 0 14600 -438.97786 -438.97786 -0.094101806 -0.17150867 0.058824647 -0.16962139 -438.97786 0 14700 -438.97786 -438.97786 -0.038883209 -0.0087658691 -0.025850154 -0.082033604 -438.97786 0 14800 -438.97786 -438.97786 -0.072923106 -0.051501549 -0.14170334 -0.025564429 -438.97786 0 14900 -438.97786 -438.97786 -0.046559026 -0.06316605 -0.0068932438 -0.069617785 -438.97786 0 15000 -438.97786 -438.97786 -0.0065670706 -0.0094227708 -0.0089023006 -0.0013761405 -438.97786 0 15100 -438.97786 -438.97786 -0.0054524081 -0.0083702216 -0.0026120605 -0.0053749423 -438.97786 0 15200 -438.97786 -438.97786 -7.8316137e-06 9.1027058e-07 2.991509e-07 -2.4704263e-05 -438.97786 0 15300 -438.97786 -438.97786 -1.7144014e-08 -1.616804e-07 3.7237989e-08 7.3010365e-08 -438.97786 0 15400 -438.97786 -438.97786 2.2484481e-10 2.3415032e-11 -3.53508e-10 1.0046274e-09 -438.97786 0 15479 -438.97786 -438.97786 1.5596194e-09 2.4632535e-09 1.098484e-09 1.1171206e-09 -438.97786 0 Loop time of 0.455583 on 1 procs for 1059 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 = -438.977864165 -438.977864672 -438.977864672 Force two-norm initial, final = 0.00154253 3.87067e-12 Force max component initial, final = 0.00059731 3.03535e-12 Final line search alpha, max atom move = 1 3.03535e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37948 | 0.37948 | 0.37948 | 0.0 | 83.29 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.10 Comm | 0.016837 | 0.016837 | 0.016837 | 0.0 | 3.70 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.04 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.20 Other | | 0.0577 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15479 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15479 -438.97786 -438.97786 0.052745913 -0.043814694 -0.02825398 0.23030642 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 15479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15479 -438.97786 -438.97786 0.052745913 -0.043814694 -0.02825398 0.23030642 -438.97786 0 15500 -438.97786 -438.97786 -0.92932702 -1.3725072 0.71941096 -2.1348848 -438.97786 0 15600 -438.97786 -438.97786 0.18712052 -0.042229448 0.25985418 0.34373683 -438.97786 0 15700 -438.97786 -438.97786 -0.1870607 -0.16263629 -0.026984828 -0.37156098 -438.97786 0 15800 -438.97786 -438.97786 -0.23714752 -0.3156111 -0.24237858 -0.15345287 -438.97786 0 15900 -438.97786 -438.97786 0.0048544429 -0.0038786923 0.016176901 0.0022651202 -438.97786 0 16000 -438.97786 -438.97786 0.0032918782 -0.007733674 0.00017550133 0.017433807 -438.97786 0 16100 -438.97786 -438.97786 0.0028252007 0.0026869704 -0.0025228617 0.0083114935 -438.97786 0 16140 -438.97786 -438.97786 0.00036771462 0.00035750392 -0.00063248576 0.0013781257 -438.97786 0 Loop time of 0.26868 on 1 procs for 661 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 = -438.977856195 -438.977856695 -438.977856695 Force two-norm initial, final = 0.00154599 2.05926e-06 Force max component initial, final = 0.000588784 1.6982e-06 Final line search alpha, max atom move = 1 1.6982e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22501 | 0.22501 | 0.22501 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099194 | 0.0099194 | 0.0099194 | 0.0 | 3.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.05 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.21 Other | | 0.03305 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16140 -438.97787 -438.97787 -0.019676349 -0.06169553 -0.14901808 0.15168456 -438.97787 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 16140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16140 -438.97787 -438.97787 -0.019676349 -0.06169553 -0.14901808 0.15168456 -438.97787 0 16200 -438.97787 -438.97787 0.24811606 0.057245623 0.70150521 -0.014402658 -438.97787 0 16300 -438.97787 -438.97787 -0.0043107298 -0.008793 -0.038847907 0.034708717 -438.97787 0 16400 -438.97787 -438.97787 -0.0021875334 -0.064064714 -0.031986162 0.089488276 -438.97787 0 16405 -438.97787 -438.97787 0.035104144 -0.031554771 0.038145186 0.098722017 -438.97787 0 Loop time of 0.106212 on 1 procs for 265 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 = -438.977865337 -438.977865837 -438.977865837 Force two-norm initial, final = 0.00154291 0.000142524 Force max component initial, final = 0.000585077 0.00012165 Final line search alpha, max atom move = 1 0.00012165 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088803 | 0.088803 | 0.088803 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039554 | 0.0039554 | 0.0039554 | 0.0 | 3.72 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.05 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.19 Other | | 0.0132 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16405 -438.97786 -438.97786 0.039142049 -0.013344789 0.11117725 0.019593689 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 16405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16405 -438.97786 -438.97786 0.039142049 -0.013344789 0.11117725 0.019593689 -438.97786 0 16500 -438.97786 -438.97786 0.12576914 0.19465464 0.0019705609 0.18068222 -438.97786 0 16600 -438.97786 -438.97786 -0.016850814 -0.082314331 0.042413709 -0.010651819 -438.97786 0 16700 -438.97786 -438.97786 0.008847366 -0.0071152414 0.05099156 -0.017334221 -438.97786 0 16800 -438.97786 -438.97786 -0.0001714852 0.033551084 0.023794782 -0.057860322 -438.97786 0 16900 -438.97786 -438.97786 -0.00041463679 -0.00051451434 -0.00036611205 -0.00036328399 -438.97786 0 16958 -438.97786 -438.97786 6.2271789e-06 -0.00014072935 0.00018218197 -2.277109e-05 -438.97786 0 Loop time of 0.229316 on 1 procs for 553 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 = -438.977858996 -438.977859126 -438.977859126 Force two-norm initial, final = 0.00076968 2.86088e-07 Force max component initial, final = 0.000290726 2.24494e-07 Final line search alpha, max atom move = 1 2.24494e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19126 | 0.19126 | 0.19126 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086229 | 0.0086229 | 0.0086229 | 0.0 | 3.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.22 Other | | 0.02884 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16958 -438.97786 -438.97786 -0.013979088 0.013684098 0.043370311 -0.098991672 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 16958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16958 -438.97786 -438.97786 -0.013979088 0.013684098 0.043370311 -0.098991672 -438.97786 0 17000 -438.97786 -438.97786 0.060345983 -0.082984769 -0.30700406 0.57102677 -438.97786 0 17100 -438.97786 -438.97786 0.0047530507 -0.051533239 0.036264521 0.029527871 -438.97786 0 17200 -438.97786 -438.97786 -0.00056123848 -0.009549521 0.002244365 0.0056214406 -438.97786 0 17300 -438.97786 -438.97786 0.0067019823 0.0059334372 0.005308932 0.0088635775 -438.97786 0 17400 -438.97786 -438.97786 3.6335278e-07 5.3822467e-06 -5.7579769e-06 1.4657885e-06 -438.97786 0 17500 -438.97786 -438.97786 7.5641318e-08 -1.1973216e-08 4.5481253e-08 1.9341592e-07 -438.97786 0 17578 -438.97786 -438.97786 5.0147968e-08 5.7036032e-08 2.0551783e-08 7.2856089e-08 -438.97786 0 Loop time of 0.24946 on 1 procs for 620 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 = -438.97785657 -438.977856695 -438.977856695 Force two-norm initial, final = 0.000771083 1.21869e-10 Force max component initial, final = 0.000292545 8.97771e-11 Final line search alpha, max atom move = 1 8.97771e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20856 | 0.20856 | 0.20856 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093498 | 0.0093498 | 0.0093498 | 0.0 | 3.75 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.22 Other | | 0.0309 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17578 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17578 -438.97786 -438.97786 -0.032184189 0.0092630463 0.013154733 -0.11897035 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 17578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17578 -438.97786 -438.97786 -0.032184189 0.0092630463 0.013154733 -0.11897035 -438.97786 0 17600 -438.97786 -438.97786 -0.11582046 -0.46396794 0.15199627 -0.035489717 -438.97786 0 17700 -438.97786 -438.97786 -0.11194477 -0.1329584 0.078794396 -0.28167031 -438.97786 0 17800 -438.97786 -438.97786 -0.12930257 -0.071737974 -0.12345629 -0.19271345 -438.97786 0 17900 -438.97786 -438.97786 -0.058361955 -0.052233003 -0.11072183 -0.012131029 -438.97786 0 18000 -438.97786 -438.97786 0.023436181 0.031824033 0.05414487 -0.01566036 -438.97786 0 18014 -438.97786 -438.97786 0.0012419367 5.4032746e-06 -0.0026203711 0.006340778 -438.97786 0 Loop time of 0.173017 on 1 procs for 436 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 = -438.977858418 -438.977858543 -438.977858543 Force two-norm initial, final = 0.000773581 1.65494e-05 Force max component initial, final = 0.000294853 7.81344e-06 Final line search alpha, max atom move = 1 7.81344e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14468 | 0.14468 | 0.14468 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063858 | 0.0063858 | 0.0063858 | 0.0 | 3.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.07 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.21 Other | | 0.02147 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18014 -438.97786 -438.97786 0.015827585 -0.0078411392 -0.0094995711 0.064823466 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 18014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18014 -438.97786 -438.97786 0.015827585 -0.0078411392 -0.0094995711 0.064823466 -438.97786 0 18100 -438.97786 -438.97786 0.093128563 0.11075211 0.090361693 0.078271887 -438.97786 0 18200 -438.97786 -438.97786 0.01593909 0.010063122 -0.024633463 0.06238761 -438.97786 0 18300 -438.97786 -438.97786 0.0023158519 0.0044419455 -0.00049691044 0.0030025207 -438.97786 0 18400 -438.97786 -438.97786 0.018768987 0.018743415 0.015747979 0.021815568 -438.97786 0 18500 -438.97786 -438.97786 1.0309043e-06 -5.5074536e-06 -1.2531707e-06 9.8533371e-06 -438.97786 0 18600 -438.97786 -438.97786 2.7491094e-08 2.6572293e-07 -1.8535414e-07 2.1044883e-09 -438.97786 0 18700 -438.97786 -438.97786 -2.7161574e-08 -4.1274255e-08 -3.4784103e-08 -5.4263628e-09 -438.97786 0 18800 -438.97786 -438.97786 -4.4200269e-09 -4.4234794e-09 -8.8350361e-09 -1.5650846e-12 -438.97786 0 18806 -438.97786 -438.97786 1.1224858e-09 1.5326176e-09 -1.6508522e-09 3.4856921e-09 -438.97786 0 Loop time of 0.302335 on 1 procs for 792 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 = -438.977857052 -438.977857084 -438.977857084 Force two-norm initial, final = 0.000390917 5.42506e-12 Force max component initial, final = 0.000147642 4.29525e-12 Final line search alpha, max atom move = 1 4.29525e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25343 | 0.25343 | 0.25343 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011112 | 0.011112 | 0.011112 | 0.0 | 3.68 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.22 Other | | 0.03701 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18806 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18806 -438.97786 -438.97786 0.010090163 -0.0089319929 -0.014328919 0.053531401 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 18806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18806 -438.97786 -438.97786 0.010090163 -0.0089319929 -0.014328919 0.053531401 -438.97786 0 18900 -438.97786 -438.97786 -0.043438328 -0.045746838 -0.038065566 -0.04650258 -438.97786 0 19000 -438.97786 -438.97786 -0.022180193 -0.029973313 -0.0013766235 -0.035190641 -438.97786 0 19100 -438.97786 -438.97786 -0.015453218 -0.022318948 -0.0072285056 -0.016812201 -438.97786 0 19200 -438.97786 -438.97786 -0.00096481706 -0.0013963984 -0.0015016878 3.6350729e-06 -438.97786 0 19300 -438.97786 -438.97786 -6.4995028e-07 -9.1949004e-07 -2.0697709e-06 1.0394101e-06 -438.97786 0 19400 -438.97786 -438.97786 -2.2879255e-07 -2.3340029e-07 -6.2995522e-08 -3.8998185e-07 -438.97786 0 19500 -438.97786 -438.97786 5.1757982e-10 6.6684673e-10 9.3344746e-10 -4.7554708e-11 -438.97786 0 19509 -438.97786 -438.97786 6.2170355e-10 -1.1130859e-11 1.1040982e-10 1.7658317e-09 -438.97786 0 Loop time of 0.266456 on 1 procs for 703 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 = -438.977856664 -438.977856695 -438.977856695 Force two-norm initial, final = 0.000385872 2.83938e-12 Force max component initial, final = 0.000146735 2.17595e-12 Final line search alpha, max atom move = 1 2.17595e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22333 | 0.22333 | 0.22333 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010203 | 0.010203 | 0.010203 | 0.0 | 3.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.21 Other | | 0.03225 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19509 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19509 -438.97786 -438.97786 0.0055385069 -0.010074399 -0.021839161 0.048529081 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 19509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19509 -438.97786 -438.97786 0.0055385069 -0.010074399 -0.021839161 0.048529081 -438.97786 0 19600 -438.97786 -438.97786 -0.015650155 -0.0081483435 -0.006554137 -0.032247986 -438.97786 0 19700 -438.97786 -438.97786 -0.025116755 -0.022268126 -0.065674118 0.012591981 -438.97786 0 19800 -438.97786 -438.97786 -0.0029707061 -0.0048413142 -0.0026272249 -0.0014435793 -438.97786 0 19900 -438.97786 -438.97786 0.0019976667 0.0023691056 -0.0079454089 0.011569303 -438.97786 0 20000 -438.97786 -438.97786 7.6158181e-07 3.3971179e-08 -9.7824264e-06 1.2033201e-05 -438.97786 0 20100 -438.97786 -438.97786 2.0401024e-07 2.27667e-07 2.3588101e-07 1.4848271e-07 -438.97786 0 20200 -438.97786 -438.97786 2.8195065e-09 2.7919904e-08 -3.8917213e-09 -1.5569663e-08 -438.97786 0 20300 -438.97786 -438.97786 2.709494e-08 2.8852912e-08 2.6539325e-08 2.5892583e-08 -438.97786 0 20349 -438.97786 -438.97786 1.310679e-09 3.6661973e-10 2.6009384e-09 9.6447884e-10 -438.97786 0 Loop time of 0.320457 on 1 procs for 840 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 = -438.977857345 -438.977857376 -438.977857376 Force two-norm initial, final = 0.000385452 4.49301e-12 Force max component initial, final = 0.000146158 3.20501e-12 Final line search alpha, max atom move = 1 3.20501e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26902 | 0.26902 | 0.26902 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011782 | 0.011782 | 0.011782 | 0.0 | 3.68 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.21 Other | | 0.03886 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20349 -438.97786 -438.97786 -0.0031327426 0.0042467336 0.010858392 -0.024503353 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 20349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20349 -438.97786 -438.97786 -0.0031327426 0.0042467336 0.010858392 -0.024503353 -438.97786 0 20400 -438.97786 -438.97786 0.0041167643 0.004109703 0.0029644079 0.005276182 -438.97786 0 20500 -438.97786 -438.97786 -6.9339597e-07 5.0543503e-07 5.9118877e-05 -6.17045e-05 -438.97786 0 20600 -438.97786 -438.97786 7.861748e-06 -2.0566843e-05 1.0029108e-06 4.3149176e-05 -438.97786 0 20700 -438.97786 -438.97786 6.8241566e-08 1.1122791e-07 1.830905e-07 -8.9593707e-08 -438.97786 0 20800 -438.97786 -438.97786 -2.8124323e-09 1.7825675e-08 4.5050775e-09 -3.0768049e-08 -438.97786 0 20835 -438.97786 -438.97786 -1.3189807e-09 -5.3826913e-09 1.4899934e-09 -6.4244133e-11 -438.97786 0 Loop time of 0.180444 on 1 procs for 486 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 = -438.977856894 -438.977856902 -438.977856902 Force two-norm initial, final = 0.000192744 9.89974e-12 Force max component initial, final = 7.31074e-05 6.63283e-12 Final line search alpha, max atom move = 1 6.63283e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15152 | 0.15152 | 0.15152 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067863 | 0.0067863 | 0.0067863 | 0.0 | 3.76 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.21 Other | | 0.02169 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20835 -438.97786 -438.97786 -0.0042703797 0.0039614158 0.0089810576 -0.025753613 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 20835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20835 -438.97786 -438.97786 -0.0042703797 0.0039614158 0.0089810576 -0.025753613 -438.97786 0 20900 -438.97786 -438.97786 -0.065521416 -0.060984871 -0.065884546 -0.069694832 -438.97786 0 21000 -438.97786 -438.97786 0.000299529 0.00012345528 0.00026118731 0.00051394442 -438.97786 0 21008 -438.97786 -438.97786 0.00046301819 0.00010688473 0.00095473104 0.0003274388 -438.97786 0 Loop time of 0.069654 on 1 procs for 173 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 = -438.977856687 -438.977856695 -438.977856695 Force two-norm initial, final = 0.000192833 1.25338e-06 Force max component initial, final = 7.32517e-05 1.17647e-06 Final line search alpha, max atom move = 1 1.17647e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058378 | 0.058378 | 0.058378 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025482 | 0.0025482 | 0.0025482 | 0.0 | 3.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.22 Other | | 0.008543 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21008 -438.97786 -438.97786 -0.0049451824 0.0037828091 0.0080582683 -0.026676625 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 21008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21008 -438.97786 -438.97786 -0.0049451824 0.0037828091 0.0080582683 -0.026676625 -438.97786 0 21100 -438.97786 -438.97786 -0.0010572807 -0.00055479522 -0.0013199262 -0.0012971206 -438.97786 0 21200 -438.97786 -438.97786 -3.5743545e-06 1.5072137e-05 -1.8148175e-05 -7.6470245e-06 -438.97786 0 21300 -438.97786 -438.97786 5.8537138e-08 8.6407802e-07 -4.4596858e-07 -2.4249803e-07 -438.97786 0 21400 -438.97786 -438.97786 -4.431459e-08 -5.2409858e-08 1.4540483e-09 -8.1987959e-08 -438.97786 0 21473 -438.97786 -438.97786 7.5886129e-11 2.8791537e-10 -1.7525952e-09 1.6923382e-09 -438.97786 0 Loop time of 0.178026 on 1 procs for 465 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 = -438.977856748 -438.977856756 -438.977856756 Force two-norm initial, final = 0.000192934 3.23249e-12 Force max component initial, final = 7.3379e-05 2.15964e-12 Final line search alpha, max atom move = 1 2.15964e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1494 | 0.1494 | 0.1494 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066516 | 0.0066516 | 0.0066516 | 0.0 | 3.74 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.21 Other | | 0.02152 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21473 -438.97786 -438.97786 0.0026132445 -0.0020355963 -0.00356699 0.01344232 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 21473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21473 -438.97786 -438.97786 0.0026132445 -0.0020355963 -0.00356699 0.01344232 -438.97786 0 21500 -438.97786 -438.97786 -0.00071124682 -0.0090210815 -0.0032453884 0.010132729 -438.97786 0 21600 -438.97786 -438.97786 0.0025960544 0.0020178552 0.0052571741 0.00051313394 -438.97786 0 21700 -438.97786 -438.97786 0.00016065569 0.00010519417 0.00018990862 0.00018686428 -438.97786 0 21800 -438.97786 -438.97786 6.9800581e-07 -1.2747638e-06 7.9348864e-07 2.5752926e-06 -438.97786 0 21900 -438.97786 -438.97786 -1.7926643e-08 -2.536533e-08 -5.4691364e-08 2.6276763e-08 -438.97786 0 22000 -438.97786 -438.97786 -2.4546259e-08 -2.8555465e-09 -1.1645975e-08 -5.9137254e-08 -438.97786 0 22100 -438.97786 -438.97786 2.4053087e-08 2.4234487e-08 2.4135107e-08 2.3789668e-08 -438.97786 0 22200 -438.97786 -438.97786 -1.0112433e-09 7.0119799e-11 -4.9820661e-09 1.8782165e-09 -438.97786 0 22300 -438.97786 -438.97786 -1.9721139e-09 -4.6617607e-09 -8.370473e-10 -4.1753372e-10 -438.97786 0 22339 -438.97786 -438.97786 3.1917498e-10 1.2031442e-10 4.2008548e-11 7.9520196e-10 -438.97786 0 Loop time of 0.338317 on 1 procs for 866 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 = -438.97785669 -438.977856692 -438.977856692 Force two-norm initial, final = 9.64746e-05 1.65886e-12 Force max component initial, final = 3.66908e-05 9.79889e-13 Final line search alpha, max atom move = 1 9.79889e-13 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2834 | 0.2834 | 0.2834 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012617 | 0.012617 | 0.012617 | 0.0 | 3.73 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.21 Other | | 0.04145 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22339 -438.97786 -438.97786 0.0023288132 -0.0021069607 -0.0040363094 0.01312971 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 22339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22339 -438.97786 -438.97786 0.0023288132 -0.0021069607 -0.0040363094 0.01312971 -438.97786 0 22400 -438.97786 -438.97786 0.0044914041 0.0046603804 0.0053386827 0.0034751493 -438.97786 0 22500 -438.97786 -438.97786 -1.1534022e-05 3.4392947e-05 4.7412289e-06 -7.3736241e-05 -438.97786 0 22600 -438.97786 -438.97786 -1.0660379e-06 -2.3316232e-06 -1.8738847e-06 1.0073943e-06 -438.97786 0 22700 -438.97786 -438.97786 9.4226041e-08 -3.869334e-08 -1.5030228e-07 4.7167375e-07 -438.97786 0 22800 -438.97786 -438.97786 1.38717e-09 2.2830904e-08 9.6320087e-09 -2.8301402e-08 -438.97786 0 22900 -438.97786 -438.97786 -3.8637204e-09 -8.9735464e-09 -1.2177013e-09 -1.3999134e-09 -438.97786 0 22911 -438.97786 -438.97786 5.2200053e-09 1.0946685e-08 2.2708153e-09 2.4425159e-09 -438.97786 0 Loop time of 0.219278 on 1 procs for 572 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 = -438.977856693 -438.977856695 -438.977856695 Force two-norm initial, final = 9.644e-05 1.47037e-11 Force max component initial, final = 3.66547e-05 1.34891e-11 Final line search alpha, max atom move = 1 1.34891e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1839 | 0.1839 | 0.1839 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082562 | 0.0082562 | 0.0082562 | 0.0 | 3.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.21 Other | | 0.02656 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22911 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22911 -438.97786 -438.97786 -0.0011871104 0.0010040878 0.0020143566 -0.0065797757 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 22911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22911 -438.97786 -438.97786 -0.0011871104 0.0010040878 0.0020143566 -0.0065797757 -438.97786 0 23000 -438.97786 -438.97786 0.00091079862 -0.0018747581 0.004041787 0.00056536698 -438.97786 0 23046 -438.97786 -438.97786 0.0016317588 -0.00070865389 0.0045408757 0.0010630546 -438.97786 0 Loop time of 0.0500939 on 1 procs for 135 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 = -438.977856685 -438.977856685 -438.977856685 Force two-norm initial, final = 4.82216e-05 6.15273e-06 Force max component initial, final = 1.83291e-05 5.5955e-06 Final line search alpha, max atom move = 1 5.5955e-06 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04212 | 0.04212 | 0.04212 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 3.69 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.03 Modify | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.21 Other | | 0.006006 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23046 -438.97786 -438.97786 0.00037284818 0.00027689718 0.0064371647 -0.0055955174 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 23046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23046 -438.97786 -438.97786 0.00037284818 0.00027689718 0.0064371647 -0.0055955174 -438.97786 0 23100 -438.97786 -438.97786 0.0011219341 -0.00080337792 0.0071620725 -0.0029928923 -438.97786 0 23200 -438.97786 -438.97786 4.0366796e-05 -6.7010924e-07 -0.00018595469 0.00030772518 -438.97786 0 23213 -438.97786 -438.97786 -9.5415087e-05 -1.4985651e-05 -0.00014132645 -0.00012993316 -438.97786 0 Loop time of 0.0608561 on 1 procs for 167 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.977856692 -438.977856692 -438.977856692 Force two-norm initial, final = 4.90946e-05 4.36019e-07 Force max component initial, final = 1.83872e-05 1.7415e-07 Final line search alpha, max atom move = 1 1.7415e-07 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051252 | 0.051252 | 0.051252 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022178 | 0.0022178 | 0.0022178 | 0.0 | 3.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.26 Other | | 0.007201 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23213 -438.97786 -438.97786 0.00052796355 -0.00052051129 -0.0010908483 0.0031952502 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 23213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23213 -438.97786 -438.97786 0.00052796355 -0.00052051129 -0.0010908483 0.0031952502 -438.97786 0 23300 -438.97786 -438.97786 -8.5113779e-06 -7.286402e-05 -0.00014610266 0.00019343255 -438.97786 0 23400 -438.97786 -438.97786 -2.3229234e-06 -1.9424987e-06 -1.0988633e-06 -3.9274081e-06 -438.97786 0 23495 -438.97786 -438.97786 -3.3288142e-09 2.8352388e-09 1.2348424e-08 -2.5170105e-08 -438.97786 0 Loop time of 0.10584 on 1 procs for 282 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 = -438.977856687 -438.977856687 -438.977856687 Force two-norm initial, final = 2.41209e-05 3.60185e-11 Force max component initial, final = 9.1587e-06 3.10159e-11 Final line search alpha, max atom move = 1 3.10159e-11 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08887 | 0.08887 | 0.08887 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003922 | 0.003922 | 0.003922 | 0.0 | 3.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.24 Other | | 0.01276 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.345 | 3.345 | 3.345 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23495 -438.97786 -438.97786 0.00060566778 -0.00050991376 -0.00097876615 0.0033056832 -438.97786 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: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 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 : 23495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23495 -438.97786 -438.97786 0.00060566778 -0.00050991376 -0.00097876615 0.0033056832 -438.97786 0 23500 -438.97786 -438.97786 -0.018731426 -0.016856099 -0.020123242 -0.019214939 -438.97786 0 23592 -438.97786 -438.97786 1.0394035e-05 1.3416585e-05 1.2943555e-05 4.821965e-06 -438.97786 0 Loop time of 0.0352008 on 1 procs for 97 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -438.977856685 -438.977856685 -438.977856685 Force two-norm initial, final = 2.41124e-05 4.09681e-08 Force max component initial, final = 9.16638e-06 1.65326e-08 Final line search alpha, max atom move = 1 1.65326e-08 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029655 | 0.029655 | 0.029655 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 3.65 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.03 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.21 Other | | 0.004174 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2520 ave 2520 max 2520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8538 Ave neighs/atom = 73.6034 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 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 ***********************************************************